Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_tetrahydrofuran.com Output=isavuconazole_2113413_PW6B95D3_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-55649.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= 55651. 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 1-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00896 SCF Done: E(RPW6B95D3) = -1756.80035733 A.U. after 19 cycles NFock= 19 Conv=0.87D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33004 -24.90021 -24.90010 -19.36121 -14.57406 Alpha occ. eigenvalues -- -14.51396 -14.50806 -14.49132 -14.47507 -10.42145 Alpha occ. eigenvalues -- -10.40872 -10.39869 -10.39184 -10.38579 -10.38180 Alpha occ. eigenvalues -- -10.37691 -10.37240 -10.37208 -10.36641 -10.36123 Alpha occ. eigenvalues -- -10.35565 -10.35306 -10.35007 -10.34346 -10.34236 Alpha occ. eigenvalues -- -10.33915 -10.33400 -10.32580 -10.31934 -10.29783 Alpha occ. eigenvalues -- -8.11628 -6.05286 -6.04936 -6.04725 -1.26271 Alpha occ. eigenvalues -- -1.25719 -1.11971 -1.10482 -1.02889 -0.94708 Alpha occ. eigenvalues -- -0.94244 -0.91600 -0.90131 -0.87894 -0.86264 Alpha occ. eigenvalues -- -0.85927 -0.83371 -0.80046 -0.79912 -0.77522 Alpha occ. eigenvalues -- -0.76854 -0.74494 -0.69498 -0.68356 -0.65800 Alpha occ. eigenvalues -- -0.65653 -0.64164 -0.63536 -0.62486 -0.61603 Alpha occ. eigenvalues -- -0.59938 -0.58961 -0.57473 -0.56577 -0.55912 Alpha occ. eigenvalues -- -0.54842 -0.54005 -0.52620 -0.52051 -0.51415 Alpha occ. eigenvalues -- -0.49805 -0.49262 -0.48891 -0.48295 -0.47841 Alpha occ. eigenvalues -- -0.47187 -0.46435 -0.46130 -0.45682 -0.45432 Alpha occ. eigenvalues -- -0.44638 -0.44462 -0.43632 -0.43321 -0.43031 Alpha occ. eigenvalues -- -0.42635 -0.40783 -0.40470 -0.39643 -0.39015 Alpha occ. eigenvalues -- -0.38781 -0.38389 -0.38024 -0.36956 -0.35782 Alpha occ. eigenvalues -- -0.35268 -0.34222 -0.33553 -0.32954 -0.32390 Alpha occ. eigenvalues -- -0.31021 -0.30264 -0.29369 -0.28523 -0.27579 Alpha occ. eigenvalues -- -0.26937 -0.25095 -0.19487 Alpha virt. eigenvalues -- -0.15143 -0.06803 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0.56807 0.57319 0.57948 0.58310 Alpha virt. eigenvalues -- 0.58984 0.59618 0.59998 0.60284 0.60653 Alpha virt. eigenvalues -- 0.61413 0.61661 0.62652 0.62869 0.63205 Alpha virt. eigenvalues -- 0.64323 0.64698 0.65430 0.66429 0.66626 Alpha virt. eigenvalues -- 0.66848 0.67463 0.67505 0.68125 0.68971 Alpha virt. eigenvalues -- 0.70896 0.70950 0.71741 0.71819 0.73033 Alpha virt. eigenvalues -- 0.73107 0.73383 0.74162 0.75385 0.76373 Alpha virt. eigenvalues -- 0.76880 0.77241 0.77696 0.78143 0.79018 Alpha virt. eigenvalues -- 0.79171 0.79582 0.80211 0.80285 0.81061 Alpha virt. eigenvalues -- 0.82567 0.82787 0.83413 0.83680 0.84397 Alpha virt. eigenvalues -- 0.84673 0.85008 0.86248 0.86516 0.87095 Alpha virt. eigenvalues -- 0.87402 0.88111 0.88774 0.89017 0.89414 Alpha virt. eigenvalues -- 0.90270 0.90550 0.91065 0.91858 0.93017 Alpha virt. eigenvalues -- 0.93509 0.94287 0.94811 0.95561 0.96741 Alpha virt. eigenvalues -- 0.97837 0.99234 0.99534 1.00611 1.01619 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.000950 0.000012 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.017365 4 O 0.000000 0.000000 0.004833 0.007905 -0.000000 0.002839 5 H 0.000000 0.000000 -0.000187 0.000519 -0.000000 -0.000045 6 N 0.000000 -0.042367 -0.030643 0.000067 0.000000 -0.000000 7 N 0.000000 -0.048987 0.003383 -0.000070 -0.000001 -0.000014 8 N 0.000000 0.005702 -0.043437 0.000040 -0.000000 0.000068 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000585 10 N 0.900766 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403405 0.005398 -0.000039 0.000001 -0.000000 12 C 0.000000 0.006011 0.391009 0.001300 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001921 -0.000788 0.000001 -0.001806 14 C 0.000000 0.000001 -0.000429 -0.009800 0.000012 -0.024778 15 C -0.000000 0.000002 0.000143 -0.046232 0.000524 -0.009640 16 C -0.000000 0.000010 0.000086 0.356559 0.005686 -0.000251 17 C -0.000000 0.000009 0.000000 -0.014932 -0.043289 0.000011 18 C -0.000000 0.000007 0.000000 0.006555 0.363356 -0.000015 19 C 0.000000 0.000002 -0.000000 0.000052 -0.032031 0.000212 20 C 0.000000 0.000001 -0.000010 0.003672 0.003004 0.000835 21 C 0.000000 -0.000000 0.000043 0.000635 0.000003 0.347775 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.025432 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000046 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000468 25 C 0.001306 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005282 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039711 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242046 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039877 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004847 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.676797 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.533814 -0.000126 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000126 0.500544 0.000140 0.000000 -0.000001 34 H -0.000000 0.000000 0.000140 0.558630 -0.000142 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000142 0.571442 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.495655 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000218 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006212 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006395 -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 -0.000021 -0.000092 -0.000002 -0.000000 0.000754 43 H -0.000000 0.000006 0.001135 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.026964 0.000017 -0.000000 -0.000000 0.000105 -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 0.011680 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003009 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000217 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000200 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004320 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029446 9 N 0.004215 0.000019 0.000001 -0.000003 0.016695 0.000001 10 N 0.000000 -0.000001 0.000557 0.000529 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000003 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004173 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372496 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028928 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006687 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000129 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001958 21 C -0.000086 0.000000 0.000000 -0.000000 -0.000046 -0.000564 22 C 0.002313 -0.000003 -0.000000 0.000000 -0.000307 0.000125 23 C 0.359433 0.004673 0.000006 0.000001 0.000617 0.000000 24 C -0.005730 -0.011782 -0.000183 -0.000181 -0.012743 0.000000 25 C -0.005927 -0.036554 0.002946 0.003132 -0.040450 0.000000 26 C 0.002601 0.371392 -0.028028 0.000527 0.004774 0.000000 27 C 0.000101 -0.030302 0.378107 0.004243 0.000458 -0.000000 28 C 0.000001 0.003603 -0.039690 -0.040729 0.003721 0.000000 29 C 0.000002 0.000534 0.004166 0.378890 -0.033223 -0.000000 30 C -0.000204 0.004716 0.000584 -0.028295 0.376097 -0.000000 31 C 0.000000 -0.000218 -0.006212 -0.006395 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000092 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 0.000754 37 H 0.465240 0.002480 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002480 0.558822 -0.004767 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004767 0.540615 -0.000138 0.000015 0.000000 40 H 0.000000 0.000015 -0.000138 0.541536 -0.004625 0.000000 41 H -0.000010 -0.000137 0.000015 -0.004625 0.539394 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508213 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017182 43 1 S 0.000872 2 F -0.000000 3 F 0.000159 4 O -0.001706 5 H -0.000298 6 N 0.000082 7 N 0.002762 8 N -0.035523 9 N -0.000017 10 N 0.000000 11 C -0.000249 12 C -0.000608 13 C 0.383024 14 C -0.038937 15 C 0.006201 16 C 0.000046 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000016 21 C -0.001982 22 C 0.000932 23 C -0.000000 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001135 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 -0.017182 43 H 0.524128 Mulliken charges: 1 1 S 0.393039 2 F -0.302426 3 F -0.309918 4 O -0.562283 5 H 0.345155 6 N -0.505959 7 N -0.280883 8 N -0.297797 9 N -0.493821 10 N -0.506485 11 C 0.207067 12 C 0.298786 13 C -0.034923 14 C 0.147192 15 C -0.007785 16 C -0.196872 17 C 0.335436 18 C -0.193844 19 C -0.166593 20 C 0.307540 21 C -0.053338 22 C 0.052331 23 C -0.327931 24 C 0.280884 25 C 0.061371 26 C -0.128193 27 C -0.090963 28 C 0.052644 29 C -0.084587 30 C -0.113472 31 C 0.261557 32 H 0.142678 33 H 0.166268 34 H 0.137021 35 H 0.131430 36 H 0.190727 37 H 0.202538 38 H 0.137493 39 H 0.152026 40 H 0.151492 41 H 0.149766 42 H 0.176492 43 H 0.177141 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.393039 2 F -0.302426 3 F -0.309918 4 O -0.217128 6 N -0.505959 7 N -0.280883 8 N -0.297797 9 N -0.493821 10 N -0.506485 11 C 0.349745 12 C 0.465054 13 C 0.318711 14 C 0.147192 15 C -0.007785 16 C -0.059851 17 C 0.335436 18 C -0.062415 19 C -0.166593 20 C 0.307540 21 C 0.137389 22 C 0.052331 23 C -0.125393 24 C 0.280884 25 C 0.061371 26 C 0.009300 27 C 0.061063 28 C 0.052644 29 C 0.066905 30 C 0.036294 31 C 0.261557 Electronic spatial extent (au): = 101771.3343 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5403 Y= -8.6985 Z= 5.3833 Tot= 10.2438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.1934 YY= -303.9755 ZZ= -190.7380 XY= -7.7961 XZ= 37.6675 YZ= -40.3363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.4422 YY= -79.3399 ZZ= 33.8976 XY= -7.7961 XZ= 37.6675 YZ= -40.3363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1125.4416 YYY= -5490.4842 ZZZ= -5195.0448 XYY= -526.9356 XXY= -1381.1576 XXZ= -1146.0490 XZZ= 57.2394 YZZ= -2348.4127 YYZ= -2044.6672 XYZ= 197.3306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7415.1342 YYYY= -78908.3958 ZZZZ= -109722.8520 XXXY= -8271.6634 XXXZ= -5355.6661 YYYX= -10235.3005 YYYZ= -37777.5541 ZZZX= -883.2739 ZZZY= -51731.7041 XXYY= -12279.7460 XXZZ= -12425.2849 YYZZ= -35820.3784 XXYZ= -8971.8713 YYXZ= -896.3945 ZZXY= 42.3270 N-N= 2.824317314206D+03 E-N=-9.757252044532D+03 KE= 1.743635459962D+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 -0.001380602 0.001538215 0.004258392 2 9 -0.001696575 -0.002714389 -0.002877863 3 9 0.002894267 0.002679109 0.002561736 4 8 -0.002829103 0.001847802 0.000006030 5 1 0.002896692 -0.000784701 -0.000287950 6 7 0.000082186 0.001341137 -0.002034841 7 7 0.000288708 -0.001769634 -0.000430265 8 7 -0.000857810 -0.001605706 -0.001791511 9 7 -0.000552898 0.000140673 0.002377921 10 7 -0.000256358 0.000371794 0.000856058 11 6 0.000337777 0.001732800 -0.002955137 12 6 -0.000389075 -0.000114520 0.005299266 13 6 0.001357013 0.000493211 0.003442754 14 6 -0.001761841 -0.004290843 -0.001290180 15 6 0.002361380 0.000817418 0.002424214 16 6 0.000605262 -0.001410562 -0.001447978 17 6 0.000937741 0.003549351 0.003224681 18 6 -0.001237093 -0.005777575 0.000090654 19 6 0.002848757 0.012540370 0.002039854 20 6 -0.006450055 -0.008504035 -0.005972480 21 6 -0.000024748 0.000183709 0.001629448 22 6 0.000523624 -0.002920393 -0.001874472 23 6 0.001837937 -0.003404229 -0.005358588 24 6 0.000073812 0.005257144 -0.000761635 25 6 -0.000309272 0.000338436 0.000693296 26 6 0.000342422 -0.001906249 -0.000382229 27 6 -0.000301894 -0.000761637 0.001513964 28 6 0.000363862 -0.000673604 -0.001140705 29 6 -0.000230052 0.002166334 0.000109341 30 6 0.000041757 0.000447797 -0.000280230 31 6 0.000401095 -0.000471104 -0.001366691 32 1 0.000060221 -0.000025157 0.000106534 33 1 0.000066324 0.000717516 0.000177364 34 1 -0.000360872 0.000323710 0.000907723 35 1 0.000294638 -0.000048688 -0.000461904 36 1 0.000329919 0.000009858 -0.000048236 37 1 0.000291642 0.000060470 -0.000446871 38 1 -0.000277969 0.000784720 0.000421804 39 1 0.000194716 -0.000035741 -0.000794070 40 1 0.000179255 -0.000453611 -0.000491827 41 1 -0.000284872 0.000166899 0.000820092 42 1 0.000021957 -0.000626221 0.000218551 43 1 -0.000431874 0.000790127 -0.000684016 ------------------------------------------------------------------- Cartesian Forces: Max 0.012540370 RMS 0.002310314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007474813 RMS 0.001205902 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=-1.20589776D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02853372 RMS(Int)= 0.00022099 Iteration 2 RMS(Cart)= 0.00039986 RMS(Int)= 0.00001758 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00163 0.00000 -0.00579 -0.00579 3.34534 R2 3.20621 -0.00489 0.00000 -0.01357 -0.01357 3.19263 R3 2.53030 0.00422 0.00000 0.00732 0.00732 2.53763 R4 2.56519 0.00468 0.00000 0.00874 0.00874 2.57393 R5 1.82919 -0.00272 0.00000 -0.00504 -0.00504 1.82415 R6 2.66949 -0.00104 0.00000 -0.00238 -0.00238 2.66711 R7 2.56526 0.00018 0.00000 0.00073 0.00073 2.56599 R8 2.48199 0.00382 0.00000 0.00614 0.00614 2.48812 R9 2.55496 0.00102 0.00000 0.00151 0.00151 2.55647 R10 2.48728 0.00030 0.00000 0.00055 0.00056 2.48784 R11 2.54676 -0.00266 0.00000 -0.00505 -0.00505 2.54171 R12 2.71402 0.00146 0.00000 0.00363 0.00363 2.71765 R13 2.51988 0.00127 0.00000 0.00223 0.00223 2.52211 R14 2.53885 -0.00270 0.00000 -0.00470 -0.00470 2.53415 R15 2.18933 0.00097 0.00000 0.00075 0.00075 2.19008 R16 2.03617 -0.00010 0.00000 -0.00028 -0.00028 2.03589 R17 2.03511 -0.00055 0.00000 -0.00151 -0.00151 2.03359 R18 2.91530 0.00032 0.00000 0.00112 0.00112 2.91642 R19 2.04953 -0.00055 0.00000 -0.00155 -0.00155 2.04798 R20 2.05951 -0.00111 0.00000 -0.00318 -0.00318 2.05634 R21 2.95838 0.00028 0.00000 0.00107 0.00107 2.95944 R22 2.77323 -0.00017 0.00000 -0.00048 -0.00048 2.77275 R23 2.63511 -0.00073 0.00000 -0.00184 -0.00186 2.63325 R24 2.62816 0.00058 0.00000 0.00129 0.00128 2.62944 R25 2.61480 -0.00030 0.00000 -0.00093 -0.00095 2.61386 R26 2.04042 -0.00036 0.00000 -0.00099 -0.00099 2.03943 R27 2.63914 0.00036 0.00000 0.00072 0.00072 2.63986 R28 2.58329 0.00486 0.00000 0.00967 0.00969 2.59298 R29 2.04964 0.00006 0.00000 0.00016 0.00016 2.04980 R30 2.56539 0.00187 0.00000 0.00378 0.00380 2.56919 R31 2.61736 -0.00201 0.00000 -0.00415 -0.00415 2.61321 R32 2.04221 0.00001 0.00000 0.00002 0.00002 2.04224 R33 2.62455 0.00362 0.00000 0.00760 0.00760 2.63215 R34 2.03624 -0.00035 0.00000 -0.00096 -0.00096 2.03528 R35 2.77456 -0.00001 0.00000 -0.00003 -0.00003 2.77453 R36 2.63973 0.00046 0.00000 0.00100 0.00099 2.64073 R37 2.64073 0.00079 0.00000 0.00169 0.00169 2.64243 R38 2.61166 -0.00043 0.00000 -0.00086 -0.00086 2.61080 R39 2.04432 -0.00086 0.00000 -0.00239 -0.00239 2.04193 R40 2.64080 0.00051 0.00000 0.00111 0.00111 2.64191 R41 2.04262 -0.00061 0.00000 -0.00171 -0.00171 2.04092 R42 2.64089 0.00048 0.00000 0.00103 0.00103 2.64192 R43 2.69893 -0.00053 0.00000 -0.00129 -0.00129 2.69765 R44 2.61167 -0.00079 0.00000 -0.00164 -0.00164 2.61003 R45 2.04283 -0.00054 0.00000 -0.00149 -0.00149 2.04134 R46 2.04183 -0.00057 0.00000 -0.00158 -0.00158 2.04024 A1 1.55115 -0.00015 0.00000 -0.00117 -0.00119 1.54996 A2 1.88803 0.00234 0.00000 0.01454 0.01454 1.90257 A3 1.78673 0.00088 0.00000 0.00531 0.00531 1.79203 A4 1.78190 0.00188 0.00000 0.00679 0.00680 1.78870 A5 1.91384 -0.00012 0.00000 -0.00114 -0.00115 1.91268 A6 2.09835 0.00159 0.00000 0.00732 0.00731 2.10565 A7 2.26004 -0.00145 0.00000 -0.00491 -0.00493 2.25511 A8 1.96070 -0.00133 0.00000 -0.00487 -0.00487 1.95583 A9 2.01521 -0.00214 0.00000 -0.00865 -0.00865 2.00656 A10 2.14782 0.00110 0.00000 0.00451 0.00451 2.15234 A11 2.12013 0.00104 0.00000 0.00414 0.00413 2.12426 A12 1.92689 -0.00049 0.00000 -0.00227 -0.00227 1.92462 A13 2.21646 0.00075 0.00000 0.00424 0.00424 2.22071 A14 2.13983 -0.00026 0.00000 -0.00198 -0.00198 2.13785 A15 1.93791 -0.00099 0.00000 -0.00434 -0.00435 1.93357 A16 1.87603 0.00051 0.00000 0.00516 0.00516 1.88119 A17 1.92015 0.00009 0.00000 -0.00253 -0.00254 1.91761 A18 1.92462 0.00040 0.00000 0.00404 0.00405 1.92867 A19 1.88464 0.00026 0.00000 -0.00072 -0.00074 1.88390 A20 1.92083 -0.00028 0.00000 -0.00165 -0.00165 1.91919 A21 1.83067 -0.00025 0.00000 -0.00056 -0.00054 1.83012 A22 1.93708 0.00014 0.00000 0.00635 0.00635 1.94342 A23 1.95521 0.00099 0.00000 0.00834 0.00833 1.96354 A24 1.91177 0.00069 0.00000 0.00142 0.00138 1.91315 A25 1.98109 -0.00126 0.00000 -0.01212 -0.01212 1.96897 A26 1.84961 -0.00028 0.00000 -0.00309 -0.00314 1.84647 A27 2.09182 -0.00069 0.00000 -0.00218 -0.00218 2.08964 A28 2.10766 0.00145 0.00000 0.00631 0.00630 2.11396 A29 2.07889 -0.00074 0.00000 -0.00357 -0.00359 2.07530 A30 2.08133 -0.00083 0.00000 -0.00522 -0.00527 2.07605 A31 2.13137 -0.00005 0.00000 0.00022 0.00019 2.13156 A32 2.06693 0.00091 0.00000 0.00628 0.00625 2.07319 A33 2.07087 -0.00128 0.00000 -0.00418 -0.00424 2.06663 A34 2.09061 0.00020 0.00000 0.00169 0.00164 2.09225 A35 2.11931 0.00112 0.00000 0.00372 0.00368 2.12299 A36 2.04185 0.00272 0.00000 0.01269 0.01268 2.05453 A37 2.07977 -0.00145 0.00000 -0.00628 -0.00637 2.07340 A38 2.15849 -0.00123 0.00000 -0.00491 -0.00500 2.15350 A39 2.15075 -0.00747 0.00000 -0.02864 -0.02855 2.12220 A40 2.06841 -0.00207 0.00000 -0.00830 -0.00832 2.06009 A41 2.12580 -0.00315 0.00000 -0.01260 -0.01263 2.11317 A42 2.08713 0.00523 0.00000 0.02132 0.02134 2.10847 A43 2.22952 0.00039 0.00000 0.00182 0.00180 2.23132 A44 2.04639 -0.00034 0.00000 -0.00169 -0.00171 2.04468 A45 2.00697 -0.00005 0.00000 0.00015 0.00013 2.00709 A46 1.96540 0.00118 0.00000 0.00466 0.00464 1.97005 A47 2.19037 0.00021 0.00000 0.00071 0.00070 2.19107 A48 2.12636 -0.00140 0.00000 -0.00572 -0.00573 2.12063 A49 1.94626 0.00076 0.00000 0.00317 0.00315 1.94940 A50 2.10417 -0.00077 0.00000 -0.00400 -0.00399 2.10017 A51 2.23272 0.00000 0.00000 0.00079 0.00079 2.23351 A52 2.00119 -0.00046 0.00000 -0.00170 -0.00172 1.99948 A53 2.08900 0.00102 0.00000 0.00403 0.00404 2.09304 A54 2.19292 -0.00056 0.00000 -0.00228 -0.00228 2.19064 A55 2.12500 -0.00117 0.00000 -0.00475 -0.00475 2.12025 A56 2.08043 0.00035 0.00000 0.00132 0.00132 2.08174 A57 2.07776 0.00082 0.00000 0.00343 0.00343 2.08119 A58 2.10726 -0.00055 0.00000 -0.00222 -0.00222 2.10504 A59 2.10167 0.00064 0.00000 0.00339 0.00339 2.10505 A60 2.07423 -0.00009 0.00000 -0.00116 -0.00116 2.07307 A61 2.09161 -0.00058 0.00000 -0.00236 -0.00236 2.08924 A62 2.10282 -0.00026 0.00000 -0.00225 -0.00225 2.10057 A63 2.08875 0.00084 0.00000 0.00461 0.00461 2.09336 A64 2.09113 0.00134 0.00000 0.00552 0.00552 2.09665 A65 2.09399 -0.00051 0.00000 -0.00211 -0.00211 2.09187 A66 2.09807 -0.00083 0.00000 -0.00341 -0.00341 2.09466 A67 2.09322 -0.00093 0.00000 -0.00402 -0.00402 2.08920 A68 2.08793 0.00091 0.00000 0.00479 0.00479 2.09273 A69 2.10203 0.00001 0.00000 -0.00077 -0.00077 2.10126 A70 2.10538 -0.00011 0.00000 -0.00034 -0.00034 2.10504 A71 2.07258 0.00074 0.00000 0.00443 0.00443 2.07701 A72 2.10522 -0.00063 0.00000 -0.00409 -0.00409 2.10113 A73 3.13983 0.00008 0.00000 0.00410 0.00410 3.14393 A74 3.14128 0.00000 0.00000 0.00023 0.00023 3.14151 D1 -0.00169 -0.00010 0.00000 -0.00714 -0.00714 -0.00883 D2 3.09103 -0.00031 0.00000 -0.01549 -0.01552 3.07551 D3 -0.00538 0.00016 0.00000 0.00964 0.00963 0.00425 D4 3.12667 0.00010 0.00000 0.00500 0.00499 3.13167 D5 -2.87864 -0.00048 0.00000 0.00378 0.00379 -2.87485 D6 -0.81561 0.00026 0.00000 0.00837 0.00835 -0.80726 D7 1.24805 0.00065 0.00000 0.01414 0.01416 1.26221 D8 0.00458 -0.00009 0.00000 -0.00255 -0.00254 0.00204 D9 3.13899 -0.00008 0.00000 -0.00289 -0.00289 3.13610 D10 -0.01487 0.00006 0.00000 0.00247 0.00247 -0.01240 D11 3.12811 0.00014 0.00000 0.00459 0.00459 3.13270 D12 -0.01620 -0.00004 0.00000 0.00012 0.00013 -0.01608 D13 -3.01382 -0.00001 0.00000 -0.00755 -0.00759 -3.02141 D14 0.00723 0.00007 0.00000 0.00150 0.00149 0.00872 D15 -3.12730 0.00005 0.00000 0.00183 0.00183 -3.12547 D16 0.02063 -0.00004 0.00000 -0.00185 -0.00184 0.01879 D17 -3.12227 -0.00012 0.00000 -0.00385 -0.00383 -3.12610 D18 3.00089 0.00027 0.00000 0.00812 0.00809 3.00898 D19 -0.14202 0.00019 0.00000 0.00612 0.00610 -0.13592 D20 1.72211 0.00037 0.00000 0.01837 0.01837 1.74047 D21 -0.38432 0.00014 0.00000 0.01272 0.01273 -0.37159 D22 -2.47577 0.00012 0.00000 0.01307 0.01308 -2.46270 D23 -1.24349 0.00020 0.00000 0.00831 0.00830 -1.23519 D24 2.93327 -0.00003 0.00000 0.00266 0.00266 2.93593 D25 0.84182 -0.00004 0.00000 0.00301 0.00301 0.84482 D26 0.00855 0.00002 0.00000 0.00251 0.00249 0.01105 D27 -3.08621 0.00017 0.00000 0.01032 0.01030 -3.07591 D28 -0.01304 0.00012 0.00000 0.00516 0.00515 -0.00789 D29 3.14026 0.00007 0.00000 0.00107 0.00105 3.14131 D30 1.21162 -0.00021 0.00000 -0.01231 -0.01232 1.19931 D31 -0.86847 -0.00058 0.00000 -0.02018 -0.02017 -0.88865 D32 -2.93173 0.00010 0.00000 -0.00954 -0.00953 -2.94127 D33 -2.99408 0.00006 0.00000 -0.00604 -0.00605 -3.00013 D34 1.20900 -0.00031 0.00000 -0.01391 -0.01390 1.19510 D35 -0.85426 0.00037 0.00000 -0.00327 -0.00326 -0.85752 D36 -0.89479 0.00011 0.00000 -0.00611 -0.00612 -0.90091 D37 -2.97489 -0.00026 0.00000 -0.01397 -0.01397 -2.98886 D38 1.24504 0.00042 0.00000 -0.00334 -0.00333 1.24170 D39 -0.08278 0.00046 0.00000 0.03868 0.03868 -0.04410 D40 -3.11812 0.00039 0.00000 0.03288 0.03286 -3.08526 D41 1.93044 0.00065 0.00000 0.04250 0.04251 1.97295 D42 -1.10490 0.00058 0.00000 0.03669 0.03669 -1.06821 D43 -2.20935 -0.00065 0.00000 0.02684 0.02685 -2.18251 D44 1.03849 -0.00072 0.00000 0.02103 0.02103 1.05952 D45 0.09497 -0.00018 0.00000 0.00638 0.00636 0.10133 D46 -3.01847 -0.00040 0.00000 -0.00603 -0.00604 -3.02451 D47 -1.97447 0.00031 0.00000 0.00959 0.00962 -1.96485 D48 1.19528 0.00010 0.00000 -0.00282 -0.00278 1.19249 D49 2.20988 0.00038 0.00000 0.01699 0.01697 2.22686 D50 -0.90355 0.00017 0.00000 0.00459 0.00457 -0.89898 D51 -3.06816 -0.00019 0.00000 -0.00950 -0.00950 -3.07765 D52 -0.01846 0.00022 0.00000 0.00737 0.00737 -0.01109 D53 -0.03107 0.00001 0.00000 -0.00319 -0.00320 -0.03427 D54 3.01863 0.00042 0.00000 0.01368 0.01366 3.03229 D55 0.05242 -0.00004 0.00000 -0.00105 -0.00106 0.05136 D56 3.12990 0.00016 0.00000 0.00575 0.00574 3.13564 D57 -2.98369 -0.00011 0.00000 -0.00689 -0.00691 -2.99061 D58 0.09378 0.00009 0.00000 -0.00009 -0.00011 0.09367 D59 -3.14016 -0.00031 0.00000 -0.01378 -0.01372 3.12931 D60 -0.07305 0.00020 0.00000 0.00546 0.00547 -0.06758 D61 0.08993 -0.00066 0.00000 -0.02973 -0.02973 0.06020 D62 -3.12615 -0.00015 0.00000 -0.01050 -0.01053 -3.13668 D63 -3.10566 0.00049 0.00000 0.01748 0.01752 -3.08814 D64 0.11697 -0.00005 0.00000 -0.00211 -0.00209 0.11489 D65 0.11125 0.00003 0.00000 -0.00172 -0.00171 0.10954 D66 -2.94930 -0.00051 0.00000 -0.02131 -0.02131 -2.97062 D67 -0.04711 -0.00008 0.00000 -0.00244 -0.00244 -0.04955 D68 3.00944 0.00048 0.00000 0.01810 0.01812 3.02756 D69 3.02069 0.00033 0.00000 0.01071 0.01068 3.03137 D70 -0.05461 0.00007 0.00000 0.00346 0.00345 -0.05116 D71 0.09162 0.00008 0.00000 0.00275 0.00274 0.09436 D72 -3.10308 -0.00007 0.00000 -0.00603 -0.00603 -3.10910 D73 -3.07759 0.00029 0.00000 0.01489 0.01489 -3.06269 D74 0.01090 0.00014 0.00000 0.00611 0.00612 0.01702 D75 0.01166 -0.00018 0.00000 -0.01063 -0.01064 0.00102 D76 3.14074 -0.00011 0.00000 -0.00621 -0.00622 3.13452 D77 -3.11951 -0.00011 0.00000 -0.00554 -0.00554 -3.12505 D78 0.00956 -0.00004 0.00000 -0.00111 -0.00112 0.00844 D79 -3.05110 -0.00001 0.00000 -0.00060 -0.00060 -3.05170 D80 0.08952 0.00000 0.00000 -0.00028 -0.00028 0.08924 D81 0.10359 -0.00007 0.00000 -0.00519 -0.00519 0.09839 D82 -3.03898 -0.00007 0.00000 -0.00487 -0.00488 -3.04385 D83 -3.13835 -0.00001 0.00000 -0.00060 -0.00060 -3.13895 D84 0.01218 -0.00004 0.00000 -0.00190 -0.00190 0.01028 D85 0.00421 -0.00002 0.00000 -0.00092 -0.00091 0.00330 D86 -3.12845 -0.00005 0.00000 -0.00222 -0.00222 -3.13066 D87 3.13844 0.00002 0.00000 0.00102 0.00102 3.13947 D88 -0.00255 0.00003 0.00000 0.00117 0.00117 -0.00138 D89 -0.00409 0.00003 0.00000 0.00133 0.00133 -0.00276 D90 3.13810 0.00003 0.00000 0.00147 0.00147 3.13957 D91 -0.00136 -0.00000 0.00000 -0.00011 -0.00011 -0.00147 D92 -3.13987 -0.00001 0.00000 -0.00044 -0.00044 -3.14031 D93 3.13144 0.00003 0.00000 0.00120 0.00119 3.13263 D94 -0.00707 0.00002 0.00000 0.00086 0.00086 -0.00621 D95 -0.00166 0.00002 0.00000 0.00074 0.00074 -0.00093 D96 3.14158 0.00000 0.00000 0.00015 0.00015 -3.14145 D97 3.13687 0.00002 0.00000 0.00106 0.00106 3.13793 D98 -0.00307 0.00001 0.00000 0.00047 0.00047 -0.00259 D99 0.00178 -0.00001 0.00000 -0.00033 -0.00033 0.00145 D100 -3.14048 -0.00001 0.00000 -0.00059 -0.00059 -3.14107 D101 -3.14147 0.00001 0.00000 0.00026 0.00026 -3.14121 D102 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D103 0.00113 -0.00002 0.00000 -0.00072 -0.00072 0.00041 D104 -3.14108 -0.00002 0.00000 -0.00086 -0.00086 3.14125 D105 -3.13979 -0.00001 0.00000 -0.00046 -0.00046 -3.14025 D106 0.00119 -0.00001 0.00000 -0.00060 -0.00060 0.00059 Item Value Threshold Converged? Maximum Force 0.007475 0.000002 NO RMS Force 0.001206 0.000001 NO Maximum Displacement 0.141147 0.000006 NO RMS Displacement 0.028669 0.000004 NO Predicted change in Energy=-6.135531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233413 5.327859 7.764470 2 9 0 -0.214022 7.368272 1.464851 3 9 0 3.087832 10.105702 4.798414 4 8 0 2.783016 5.894818 5.080364 5 1 0 1.835826 5.711833 5.046452 6 7 0 4.827163 6.236502 1.505603 7 7 0 4.801745 8.235861 2.548700 8 7 0 4.713561 7.228895 3.447797 9 7 0 1.907123 7.703295 8.765911 10 7 0 -0.160241 9.191762 15.908337 11 6 0 4.873776 7.589749 1.403910 12 6 0 4.716568 6.047974 2.803992 13 6 0 4.466773 7.506241 4.837171 14 6 0 2.978541 7.288800 5.183106 15 6 0 2.082201 8.067071 4.161615 16 6 0 1.275422 7.360525 3.271884 17 6 0 0.548733 8.060931 2.326062 18 6 0 0.542541 9.457488 2.293372 19 6 0 1.386277 10.119617 3.149226 20 6 0 2.162551 9.451117 4.043042 21 6 0 2.620162 7.810051 6.507024 22 6 0 2.243571 7.092820 7.627754 23 6 0 1.781731 5.491231 9.384223 24 6 0 1.653430 6.828938 9.750524 25 6 0 1.266657 7.315702 11.080610 26 6 0 1.098255 6.440982 12.157302 27 6 0 0.730898 6.918314 13.400667 28 6 0 0.527412 8.289258 13.584018 29 6 0 0.696097 9.173032 12.513962 30 6 0 1.062898 8.685377 11.274899 31 6 0 0.147945 8.785984 14.867421 32 1 0 4.969571 8.109728 0.465227 33 1 0 4.640317 5.107405 3.321270 34 1 0 1.250864 6.281772 3.251886 35 1 0 -0.162849 9.961769 1.641671 36 1 0 2.634330 8.883061 6.634976 37 1 0 1.616916 4.618592 9.993581 38 1 0 1.259791 5.379667 12.034452 39 1 0 0.603045 6.238698 14.230238 40 1 0 0.538390 10.231688 12.659828 41 1 0 1.195901 9.357910 10.440839 42 1 0 4.754077 8.534068 5.025659 43 1 0 5.056793 6.835644 5.458688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059634 0.000000 3 F 5.688172 5.432165 0.000000 4 O 2.797845 4.921914 4.231306 0.000000 5 H 2.773651 4.446744 4.575492 0.965299 0.000000 6 N 6.835685 5.166828 5.370157 4.132093 4.664866 7 N 6.500543 5.204361 3.390430 3.995632 4.626679 8 N 5.329046 5.313434 3.569758 2.858677 3.624711 9 N 2.598470 7.610320 4.786090 4.197742 4.219642 10 N 9.326408 14.558238 11.611014 11.695196 11.579065 11 C 7.248751 5.092981 4.587186 4.556356 5.101354 12 C 5.593833 5.277045 4.805794 2.990643 3.666099 13 C 4.278122 5.770738 2.942818 2.343259 3.191485 14 C 3.326251 4.901449 2.845148 1.411373 1.952254 15 C 4.528434 3.610194 2.360683 2.460472 2.527999 16 C 5.023227 2.341767 3.626447 2.773398 2.486228 17 C 6.315388 1.342854 4.091533 4.155749 3.817773 18 C 7.060156 2.371426 3.629591 5.047740 4.825139 19 C 6.706643 3.601107 2.369664 4.850680 4.819763 20 C 5.554756 4.078408 1.362062 3.756099 3.885335 21 C 2.809275 5.800972 2.899668 2.393742 2.674130 22 C 1.770278 6.640558 4.218459 2.866254 2.955758 23 C 1.689469 8.379903 6.635427 4.437191 4.343715 24 C 2.556175 8.510620 6.108853 4.894788 4.838336 25 C 3.985338 9.729234 7.111031 6.349898 6.269562 26 C 4.671680 10.812514 8.458240 7.295188 7.186088 27 C 6.045974 11.981613 9.471712 8.630537 8.512895 28 C 6.748886 12.176706 9.329633 9.117743 9.013607 29 C 6.301299 11.232468 8.131417 8.388105 8.309187 30 C 4.996613 9.980098 6.932715 7.008445 6.944994 31 C 8.170662 13.482204 10.572109 10.539874 10.428365 32 H 8.276733 5.330914 5.128485 5.566537 6.046311 33 H 5.058045 5.667665 5.438303 2.676564 3.347649 34 H 4.715800 2.553403 4.515378 2.416724 1.971669 35 H 8.043872 2.600022 4.533506 6.086282 5.800792 36 H 3.751793 6.094087 2.252438 3.371724 3.635616 37 H 2.419104 9.146164 7.698164 5.208478 5.071212 38 H 4.379882 10.855558 8.833877 7.137572 7.019566 39 H 6.730072 12.841287 10.492244 9.412265 9.281124 40 H 7.133384 11.579844 8.265432 9.016378 8.948516 41 H 4.947796 9.301339 5.997963 6.576218 6.542385 42 H 4.912699 6.222576 2.301749 3.294497 4.059757 43 H 3.944810 6.634450 3.873764 2.489648 3.436207 6 7 8 9 10 6 N 0.000000 7 N 2.255247 0.000000 8 N 2.184003 1.352824 0.000000 9 N 7.961795 6.878675 6.031872 0.000000 10 N 15.525672 14.283380 13.523011 7.583125 0.000000 11 C 1.357863 1.316509 2.081673 7.938071 15.436521 12 C 1.316658 2.204378 1.345016 6.795406 14.331452 13 C 3.583498 2.425211 1.438118 4.693147 12.116970 14 C 4.248383 3.340822 2.454624 3.762477 11.335951 15 C 4.235587 3.166371 2.852390 4.621961 12.011618 16 C 4.122868 3.704614 3.445152 5.540836 12.848910 17 C 4.722992 4.262427 4.392763 6.591265 13.647697 18 C 5.417870 4.438287 4.867929 6.843466 13.635681 19 C 5.442405 3.946465 4.417718 6.136533 12.885944 20 C 4.885950 3.267300 3.435148 5.042382 12.093298 21 C 5.688684 4.539708 3.752190 2.371158 9.900730 22 C 6.699922 5.800654 4.857099 1.334645 8.874228 23 C 8.479548 7.961021 6.845163 2.300275 7.747854 24 C 8.854507 7.984835 7.017744 1.341017 6.840394 25 C 10.272420 9.281003 8.375470 2.432747 5.372392 26 C 11.287393 10.452878 9.462913 3.707997 4.818803 27 C 12.599079 11.665029 10.724629 4.845685 3.500158 28 C 12.984213 11.834315 11.017767 5.045901 2.586472 29 C 12.119112 10.818552 10.105198 4.204117 3.500779 30 C 10.752015 9.504083 8.758550 2.823513 4.818842 31 C 14.385170 13.179961 12.396660 6.441689 1.158939 32 H 2.147473 2.094024 3.120438 8.856925 16.308753 33 H 2.146257 3.226479 2.126522 6.622168 14.076988 34 H 3.980133 4.113598 3.595231 5.732004 13.063117 35 H 6.228671 5.333728 5.874527 7.755017 14.287431 36 H 6.174403 4.670568 4.149406 2.541960 9.690209 37 H 9.217867 8.868710 7.697413 3.332685 7.684824 38 H 11.149752 10.520588 9.438157 4.062222 5.617432 39 H 13.407442 12.572831 11.581790 5.805561 3.481266 40 H 12.600469 11.153225 10.550371 4.840330 3.481715 41 H 10.137440 8.749112 8.112291 2.459466 5.635624 42 H 4.204158 2.495300 2.048113 4.773344 11.958920 43 H 4.004819 3.239396 2.077531 4.648760 11.914861 11 12 13 14 15 11 C 0.000000 12 C 2.088544 0.000000 13 C 3.458310 2.514509 0.000000 14 C 4.238492 3.196963 1.543303 0.000000 15 C 3.952931 3.586054 2.541080 1.566070 0.000000 16 C 4.060791 3.712573 3.557538 2.560963 1.393456 17 C 4.447288 4.653092 4.686618 3.829211 2.391823 18 C 4.799916 5.413689 5.067334 4.357507 2.791800 19 C 4.648549 5.271461 4.378167 3.832166 2.392109 20 C 4.216687 4.431663 3.118112 2.577053 1.391438 21 C 5.582928 4.605679 2.508123 1.467275 2.420001 22 C 6.775039 5.520516 3.591782 2.560253 3.604071 23 C 8.811919 7.226525 5.652026 4.723663 5.831027 24 C 8.978610 7.631974 5.702165 4.777939 5.740447 25 C 10.330776 9.056015 7.018374 6.140995 7.007293 26 C 11.454679 10.036486 8.128100 7.272804 8.218475 27 C 12.709699 11.354847 9.361404 8.527453 9.407749 28 C 12.951264 11.780549 9.624917 8.808194 9.552404 29 C 11.974683 10.964200 8.713742 7.905778 8.538509 30 C 10.637651 9.594867 7.377064 6.536823 7.212496 31 C 14.318889 13.186938 10.995269 10.199990 10.902865 32 H 1.077349 3.128045 4.441948 5.186184 4.690630 33 H 3.145283 1.076132 2.842971 3.314577 4.001220 34 H 4.272155 3.502338 3.788736 2.780033 2.169336 35 H 5.572307 6.362192 6.137934 5.436438 3.870433 36 H 5.835394 5.200949 2.913002 2.183592 2.662368 37 H 9.654914 7.958716 6.561156 5.667866 6.791195 38 H 11.443504 9.879136 8.161366 7.317092 8.359430 39 H 13.585992 12.145638 10.235466 9.412560 10.339633 40 H 12.347919 11.493395 9.168109 8.397398 8.904412 41 H 9.915606 9.037267 6.747472 5.924760 6.471511 42 H 3.744747 3.334348 1.083743 2.174399 2.846679 43 H 4.128365 2.789908 1.088167 2.144861 3.470880 16 17 18 19 20 16 C 0.000000 17 C 1.383194 0.000000 18 C 2.427314 1.396953 0.000000 19 C 2.764040 2.370077 1.372148 0.000000 20 C 2.398386 2.735881 2.384496 1.359559 0.000000 21 C 3.532213 4.672709 4.978496 4.258095 2.995616 22 C 4.470188 5.649571 6.077894 5.472994 4.291653 23 C 6.411809 7.611918 8.218696 7.775187 6.659876 24 C 6.511394 7.606629 7.984515 7.380859 6.301618 25 C 7.808859 8.815492 9.073431 8.413269 7.408778 26 C 8.934629 9.978953 10.329823 9.734513 8.719797 27 C 10.153044 11.134884 11.395389 10.759643 9.799483 28 C 10.380856 11.260292 11.350933 10.628864 9.749555 29 C 9.435931 10.249478 10.225700 9.437725 8.601413 30 C 8.114718 8.985321 9.029660 8.257614 7.354955 31 C 11.737104 12.568693 12.598148 11.858674 11.030332 32 H 4.699507 4.796759 4.975658 4.907494 4.741250 33 H 4.049878 5.143425 6.063957 5.978348 5.052536 34 H 1.079218 2.124981 3.391997 3.841604 3.391437 35 H 3.390087 2.141944 1.084707 2.167355 3.381543 36 H 3.933845 4.857196 4.853357 3.903481 2.695067 37 H 7.267463 8.472400 9.157643 8.784058 7.685046 38 H 8.983687 10.096912 10.584504 10.071265 9.014118 39 H 11.036127 12.042960 12.363375 11.767065 10.794937 40 H 9.844810 10.559310 10.395327 9.548981 8.803192 41 H 7.442431 8.243215 8.174229 7.333762 6.471083 42 H 4.068657 5.019622 5.104424 4.168579 2.919337 43 H 4.399589 5.624703 6.105061 5.439741 4.149867 21 22 23 24 25 21 C 0.000000 22 C 1.382851 0.000000 23 C 3.789218 2.421481 0.000000 24 C 3.523840 2.219021 1.392874 0.000000 25 C 4.795210 3.595309 2.543958 1.468216 0.000000 26 C 6.009675 4.717356 3.009839 2.500262 1.397412 27 C 7.203251 5.970356 4.390061 3.765978 2.414046 28 C 7.395478 6.312982 5.200053 4.253954 2.785920 29 C 6.453142 5.531454 4.952729 3.748046 2.414480 30 C 5.091552 4.151131 3.780734 2.473623 1.398312 31 C 8.772716 7.724715 6.602281 5.681474 4.213453 32 H 6.489441 7.730911 9.826869 9.942533 11.270688 33 H 4.640512 5.313386 6.714033 7.295237 8.744456 34 H 3.847926 4.559769 6.205831 6.534046 7.896719 35 H 6.003891 7.060802 9.149548 8.880710 9.906500 36 H 1.080704 2.084049 4.448573 3.858527 4.908238 37 H 4.831976 3.480178 1.077023 2.223969 2.928944 38 H 6.189494 4.829255 2.703438 2.733434 2.158261 39 H 8.135474 6.856649 5.043001 4.638914 3.394183 40 H 6.932178 6.171053 5.894694 4.613683 3.395185 41 H 4.460862 3.760544 4.051029 2.661121 2.141244 42 H 2.696709 3.892395 6.090220 5.903036 7.092880 43 H 2.825889 3.561630 5.286143 5.477480 6.797175 26 27 28 29 30 26 C 0.000000 27 C 1.381576 0.000000 28 C 2.403644 1.398039 0.000000 29 C 2.784427 2.423059 1.398046 0.000000 30 C 2.411886 2.784174 2.403266 1.381168 0.000000 31 C 3.707677 2.445280 1.427534 2.447253 3.708568 32 H 12.428855 13.664239 13.851632 12.828297 11.508366 33 H 9.612497 10.961623 11.504963 10.797767 9.426560 34 H 8.908147 10.182009 10.550182 9.718704 8.377434 35 H 11.160862 12.179302 12.078635 10.934652 9.794423 36 H 6.230519 7.297798 7.285664 6.197040 4.902792 37 H 2.876075 4.204995 5.249005 5.286129 4.299704 38 H 1.080544 2.124548 3.376871 3.864881 3.397559 39 H 2.140844 1.080006 2.151307 3.400674 3.864160 40 H 3.864638 3.400640 2.151111 1.080231 2.141078 41 H 3.385889 3.863733 3.386512 2.140519 1.079651 42 H 8.282897 9.430662 9.548306 8.541086 7.259525 43 H 7.790842 9.044072 9.415375 8.617189 7.293904 31 32 33 34 35 31 C 0.000000 32 H 15.202914 0.000000 33 H 12.923891 4.156842 0.000000 34 H 11.933489 4.993563 3.587805 0.000000 35 H 13.281549 5.581739 7.032518 4.258375 0.000000 36 H 8.600273 6.642078 5.409270 4.486199 5.824167 37 H 6.578705 10.687276 7.341636 6.953461 10.073307 38 H 4.567813 12.452416 9.349953 8.828779 11.446811 39 H 2.664918 14.561691 11.686957 10.997533 13.149900 40 H 2.667578 13.147105 11.414585 10.228335 11.043749 41 H 4.584751 10.738314 8.978812 7.819635 8.923913 42 H 10.869232 4.585198 3.828825 4.526766 6.137253 43 H 10.790036 5.154178 2.780075 4.434168 7.182405 36 37 38 39 40 36 H 0.000000 37 H 5.522776 0.000000 38 H 6.581601 2.207245 0.000000 39 H 8.294985 4.647789 2.447596 0.000000 40 H 6.520016 6.307055 4.945060 4.291193 0.000000 41 H 4.096237 4.778957 4.286035 4.943734 2.473807 42 H 2.684218 7.060664 8.442953 10.354905 8.884507 43 H 3.382883 6.108464 7.731608 9.855573 9.154535 41 42 43 41 H 0.000000 42 H 6.531731 0.000000 43 H 6.788972 1.778705 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3357355 0.0584482 0.0556858 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.9124918732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8772444906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.033093 0.015609 -0.009061 Rot= 0.999999 -0.000262 -0.000086 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 3.33D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2050 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2128 383. Error on total polarization charges = 0.00895 SCF Done: E(RPW6B95D3) = -1756.80108178 A.U. after 12 cycles NFock= 12 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 -0.000203170 0.001458550 0.001898288 2 9 -0.001244913 -0.000947968 -0.001001250 3 9 0.001733922 0.001644181 0.002347076 4 8 -0.000250209 0.001853079 0.001162648 5 1 0.000516475 -0.000043333 0.000136707 6 7 0.000343007 -0.000797637 -0.001068716 7 7 0.000219827 0.001245620 0.001152883 8 7 -0.000439500 0.000686502 -0.002427141 9 7 -0.000642745 -0.000928140 0.002257590 10 7 -0.000008110 -0.000095941 0.000058980 11 6 -0.000298676 -0.001400908 0.001868282 12 6 0.000062914 0.000483637 0.000212752 13 6 0.000823906 -0.000045703 0.001131469 14 6 -0.001273391 -0.001900510 -0.002343229 15 6 0.002366406 0.000274680 0.002272302 16 6 -0.000224416 -0.000402091 -0.000599793 17 6 0.001015259 0.002695320 0.000808750 18 6 -0.000410559 -0.005014913 -0.000143720 19 6 0.001319247 0.007335889 0.000817057 20 6 -0.004347347 -0.005883451 -0.003068439 21 6 -0.000062438 -0.000042271 0.000840207 22 6 0.000505315 -0.001105915 -0.002514964 23 6 0.000268710 -0.002089446 -0.002721880 24 6 0.000288880 0.003458773 0.000113492 25 6 -0.000116698 -0.000034118 0.000304418 26 6 0.000142726 -0.000222814 -0.000524544 27 6 -0.000166304 0.000424918 0.000528346 28 6 0.000146442 -0.000603881 -0.000356387 29 6 -0.000151489 0.000310735 0.000394685 30 6 0.000230119 -0.000588658 -0.000468290 31 6 -0.000042305 0.000330244 0.000094328 32 1 -0.000075259 -0.000045373 0.000175406 33 1 0.000001756 0.000037280 -0.000277952 34 1 -0.000358667 0.000175531 -0.000152965 35 1 -0.000045893 -0.000031476 -0.000219685 36 1 0.000223621 0.000297744 -0.000367550 37 1 0.000030360 -0.000037309 0.000070250 38 1 -0.000050205 0.000077843 0.000061652 39 1 0.000004044 0.000036185 -0.000036222 40 1 0.000017150 -0.000088932 -0.000018114 41 1 -0.000027895 0.000094046 0.000011962 42 1 0.000008960 -0.000503578 -0.000290902 43 1 0.000171142 -0.000066393 -0.000117786 ------------------------------------------------------------------- Cartesian Forces: Max 0.007335889 RMS 0.001426884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004215467 RMS 0.000686789 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= -7.24D-04 DEPred=-6.14D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.0454D-01 3.9759D-01 Trust test= 1.18D+00 RLast= 1.33D-01 DXMaxT set to 3.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00295 0.01184 0.01198 0.01217 Eigenvalues --- 0.01377 0.01529 0.01609 0.01653 0.01716 Eigenvalues --- 0.01720 0.01752 0.01840 0.01874 0.01988 Eigenvalues --- 0.02082 0.02119 0.02122 0.02129 0.02184 Eigenvalues --- 0.02192 0.02211 0.02225 0.02226 0.02236 Eigenvalues --- 0.02256 0.02259 0.02267 0.02272 0.02284 Eigenvalues --- 0.02310 0.02355 0.02436 0.02501 0.02519 Eigenvalues --- 0.02551 0.02590 0.04559 0.05536 0.05610 Eigenvalues --- 0.06474 0.07791 0.09196 0.12637 0.13094 Eigenvalues --- 0.15970 0.15978 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16132 Eigenvalues --- 0.16494 0.17240 0.18160 0.22002 0.22015 Eigenvalues --- 0.22078 0.22973 0.23456 0.23506 0.23657 Eigenvalues --- 0.23805 0.24062 0.24433 0.24791 0.24907 Eigenvalues --- 0.24964 0.24974 0.24980 0.24998 0.24999 Eigenvalues --- 0.25000 0.26295 0.27863 0.28127 0.28920 Eigenvalues --- 0.34602 0.34898 0.35442 0.35471 0.35787 Eigenvalues --- 0.35871 0.35887 0.35919 0.35951 0.35975 Eigenvalues --- 0.36023 0.36043 0.36295 0.36315 0.36365 Eigenvalues --- 0.40067 0.41277 0.42153 0.42893 0.42935 Eigenvalues --- 0.43357 0.44224 0.44987 0.46078 0.46152 Eigenvalues --- 0.46939 0.47101 0.47282 0.47602 0.47977 Eigenvalues --- 0.48919 0.49288 0.52088 0.52392 0.52646 Eigenvalues --- 0.53981 0.54208 0.54396 0.56351 0.57274 Eigenvalues --- 0.60292 0.63916 1.28774 RFO step: Lambda=-1.53486147D-03 EMin= 2.29839120D-03 Quartic linear search produced a step of 0.25569. Iteration 1 RMS(Cart)= 0.09346108 RMS(Int)= 0.00466762 Iteration 2 RMS(Cart)= 0.00777980 RMS(Int)= 0.00007116 Iteration 3 RMS(Cart)= 0.00004940 RMS(Int)= 0.00006644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34534 -0.00115 -0.00148 -0.01136 -0.01285 3.33249 R2 3.19263 -0.00182 -0.00347 -0.02101 -0.02449 3.16815 R3 2.53763 0.00184 0.00187 0.01193 0.01380 2.55142 R4 2.57393 0.00327 0.00223 0.01719 0.01943 2.59335 R5 1.82415 -0.00050 -0.00129 -0.00657 -0.00786 1.81629 R6 2.66711 -0.00192 -0.00061 -0.00821 -0.00882 2.65829 R7 2.56599 -0.00014 0.00019 0.00050 0.00067 2.56666 R8 2.48812 -0.00046 0.00157 0.00565 0.00722 2.49534 R9 2.55647 -0.00131 0.00039 -0.00157 -0.00117 2.55530 R10 2.48784 0.00015 0.00014 0.00088 0.00102 2.48886 R11 2.54171 0.00013 -0.00129 -0.00510 -0.00638 2.53533 R12 2.71765 0.00027 0.00093 0.00474 0.00567 2.72332 R13 2.52211 0.00158 0.00057 0.00594 0.00651 2.52863 R14 2.53415 -0.00140 -0.00120 -0.00814 -0.00933 2.52482 R15 2.19008 0.00002 0.00019 0.00082 0.00101 2.19109 R16 2.03589 -0.00018 -0.00007 -0.00094 -0.00102 2.03488 R17 2.03359 -0.00017 -0.00039 -0.00219 -0.00258 2.03102 R18 2.91642 0.00067 0.00029 0.00422 0.00451 2.92093 R19 2.04798 -0.00053 -0.00040 -0.00355 -0.00395 2.04403 R20 2.05634 0.00007 -0.00081 -0.00312 -0.00393 2.05240 R21 2.95944 -0.00066 0.00027 -0.00211 -0.00184 2.95760 R22 2.77275 -0.00019 -0.00012 -0.00121 -0.00133 2.77142 R23 2.63325 0.00047 -0.00048 -0.00087 -0.00142 2.63183 R24 2.62944 -0.00057 0.00033 -0.00015 0.00025 2.62969 R25 2.61386 -0.00015 -0.00024 -0.00165 -0.00203 2.61183 R26 2.03943 -0.00016 -0.00025 -0.00164 -0.00189 2.03753 R27 2.63986 -0.00146 0.00019 -0.00336 -0.00324 2.63662 R28 2.59298 0.00282 0.00248 0.01755 0.02009 2.61308 R29 2.04980 0.00015 0.00004 0.00070 0.00074 2.05054 R30 2.56919 0.00161 0.00097 0.00815 0.00925 2.57845 R31 2.61321 -0.00095 -0.00106 -0.00697 -0.00803 2.60518 R32 2.04224 0.00026 0.00001 0.00094 0.00094 2.04318 R33 2.63215 0.00199 0.00194 0.01343 0.01537 2.64752 R34 2.03528 0.00007 -0.00025 -0.00079 -0.00103 2.03425 R35 2.77453 -0.00006 -0.00001 -0.00026 -0.00027 2.77426 R36 2.64073 -0.00004 0.00025 0.00095 0.00121 2.64193 R37 2.64243 -0.00036 0.00043 0.00078 0.00121 2.64364 R38 2.61080 0.00045 -0.00022 0.00031 0.00009 2.61089 R39 2.04193 -0.00009 -0.00061 -0.00287 -0.00348 2.03845 R40 2.64191 -0.00032 0.00028 0.00028 0.00057 2.64248 R41 2.04092 -0.00005 -0.00044 -0.00200 -0.00243 2.03848 R42 2.64192 -0.00007 0.00026 0.00090 0.00116 2.64309 R43 2.69765 0.00023 -0.00033 -0.00064 -0.00096 2.69668 R44 2.61003 0.00031 -0.00042 -0.00094 -0.00136 2.60867 R45 2.04134 -0.00009 -0.00038 -0.00191 -0.00229 2.03905 R46 2.04024 0.00005 -0.00041 -0.00152 -0.00192 2.03832 A1 1.54996 0.00054 -0.00030 0.00109 0.00076 1.55072 A2 1.90257 0.00024 0.00372 0.01729 0.02101 1.92358 A3 1.79203 -0.00131 0.00136 -0.00117 0.00018 1.79222 A4 1.78870 -0.00141 0.00174 -0.00078 0.00098 1.78968 A5 1.91268 0.00088 -0.00029 0.00331 0.00297 1.91566 A6 2.10565 -0.00073 0.00187 0.00461 0.00640 2.11205 A7 2.25511 -0.00013 -0.00126 -0.00526 -0.00663 2.24849 A8 1.95583 0.00018 -0.00124 -0.00378 -0.00501 1.95082 A9 2.00656 0.00160 -0.00221 -0.00004 -0.00226 2.00431 A10 2.15234 -0.00075 0.00115 0.00058 0.00173 2.15407 A11 2.12426 -0.00085 0.00106 -0.00057 0.00049 2.12475 A12 1.92462 0.00024 -0.00058 -0.00127 -0.00183 1.92279 A13 2.22071 -0.00035 0.00108 0.00208 0.00315 2.22385 A14 2.13785 0.00011 -0.00051 -0.00083 -0.00136 2.13650 A15 1.93357 0.00018 -0.00111 -0.00365 -0.00476 1.92881 A16 1.88119 -0.00036 0.00132 -0.00045 0.00088 1.88207 A17 1.91761 -0.00003 -0.00065 -0.00147 -0.00213 1.91549 A18 1.92867 0.00009 0.00103 0.00452 0.00556 1.93422 A19 1.88390 0.00009 -0.00019 0.00247 0.00227 1.88617 A20 1.91919 0.00002 -0.00042 -0.00148 -0.00191 1.91728 A21 1.83012 -0.00028 -0.00014 -0.00003 -0.00027 1.82986 A22 1.94342 0.00050 0.00162 0.01509 0.01667 1.96009 A23 1.96354 0.00003 0.00213 0.00554 0.00766 1.97120 A24 1.91315 0.00075 0.00035 0.00913 0.00926 1.92241 A25 1.96897 -0.00017 -0.00310 -0.01749 -0.02058 1.94838 A26 1.84647 -0.00076 -0.00080 -0.01126 -0.01209 1.83438 A27 2.08964 0.00085 -0.00056 0.00279 0.00209 2.09173 A28 2.11396 0.00001 0.00161 0.00744 0.00890 2.12287 A29 2.07530 -0.00083 -0.00092 -0.00776 -0.00879 2.06652 A30 2.07605 -0.00033 -0.00135 -0.00857 -0.01017 2.06589 A31 2.13156 0.00053 0.00005 0.00456 0.00460 2.13616 A32 2.07319 -0.00020 0.00160 0.00515 0.00677 2.07996 A33 2.06663 -0.00036 -0.00108 -0.00618 -0.00723 2.05940 A34 2.09225 -0.00034 0.00042 0.00015 0.00059 2.09284 A35 2.12299 0.00069 0.00094 0.00658 0.00731 2.13030 A36 2.05453 0.00171 0.00324 0.02348 0.02671 2.08124 A37 2.07340 -0.00097 -0.00163 -0.01302 -0.01474 2.05866 A38 2.15350 -0.00074 -0.00128 -0.00973 -0.01110 2.14240 A39 2.12220 -0.00422 -0.00730 -0.05088 -0.05781 2.06439 A40 2.06009 -0.00150 -0.00213 -0.01643 -0.01888 2.04121 A41 2.11317 -0.00146 -0.00323 -0.02077 -0.02432 2.08885 A42 2.10847 0.00300 0.00546 0.03894 0.04444 2.15292 A43 2.23132 -0.00047 0.00046 -0.00086 -0.00042 2.23090 A44 2.04468 -0.00022 -0.00044 -0.00415 -0.00460 2.04008 A45 2.00709 0.00069 0.00003 0.00509 0.00510 2.01219 A46 1.97005 -0.00031 0.00119 0.00351 0.00468 1.97473 A47 2.19107 -0.00027 0.00018 -0.00071 -0.00054 2.19052 A48 2.12063 0.00058 -0.00146 -0.00312 -0.00460 2.11603 A49 1.94940 0.00013 0.00080 0.00379 0.00458 1.95398 A50 2.10017 -0.00004 -0.00102 -0.00416 -0.00518 2.09499 A51 2.23351 -0.00009 0.00020 0.00047 0.00067 2.23418 A52 1.99948 -0.00053 -0.00044 -0.00454 -0.00497 1.99451 A53 2.09304 0.00050 0.00103 0.00683 0.00785 2.10089 A54 2.19064 0.00003 -0.00058 -0.00232 -0.00291 2.18773 A55 2.12025 0.00021 -0.00121 -0.00395 -0.00516 2.11509 A56 2.08174 -0.00029 0.00034 -0.00010 0.00024 2.08198 A57 2.08119 0.00008 0.00088 0.00405 0.00492 2.08611 A58 2.10504 -0.00008 -0.00057 -0.00274 -0.00331 2.10173 A59 2.10505 0.00010 0.00087 0.00426 0.00513 2.11018 A60 2.07307 -0.00002 -0.00030 -0.00151 -0.00181 2.07126 A61 2.08924 -0.00005 -0.00060 -0.00269 -0.00330 2.08595 A62 2.10057 0.00003 -0.00057 -0.00222 -0.00279 2.09778 A63 2.09336 0.00002 0.00118 0.00491 0.00609 2.09945 A64 2.09665 0.00009 0.00141 0.00635 0.00776 2.10442 A65 2.09187 0.00006 -0.00054 -0.00195 -0.00249 2.08938 A66 2.09466 -0.00015 -0.00087 -0.00440 -0.00527 2.08938 A67 2.08920 -0.00005 -0.00103 -0.00461 -0.00564 2.08356 A68 2.09273 0.00003 0.00123 0.00530 0.00652 2.09925 A69 2.10126 0.00002 -0.00020 -0.00069 -0.00088 2.10038 A70 2.10504 0.00001 -0.00009 -0.00035 -0.00044 2.10460 A71 2.07701 0.00008 0.00113 0.00538 0.00651 2.08352 A72 2.10113 -0.00009 -0.00105 -0.00503 -0.00607 2.09506 A73 3.14393 -0.00024 0.00105 -0.01259 -0.01155 3.13239 A74 3.14151 -0.00002 0.00006 -0.00083 -0.00077 3.14074 D1 -0.00883 0.00018 -0.00183 0.00648 0.00466 -0.00417 D2 3.07551 0.00021 -0.00397 0.00001 -0.00398 3.07152 D3 0.00425 -0.00019 0.00246 -0.00527 -0.00281 0.00144 D4 3.13167 -0.00003 0.00128 0.00168 0.00294 3.13461 D5 -2.87485 -0.00053 0.00097 -0.00963 -0.00866 -2.88351 D6 -0.80726 0.00045 0.00213 0.00897 0.01104 -0.79622 D7 1.26221 -0.00015 0.00362 0.00868 0.01237 1.27459 D8 0.00204 0.00012 -0.00065 0.00356 0.00293 0.00498 D9 3.13610 0.00006 -0.00074 -0.00058 -0.00132 3.13479 D10 -0.01240 -0.00008 0.00063 -0.00077 -0.00014 -0.01254 D11 3.13270 0.00000 0.00117 0.00556 0.00672 3.13941 D12 -0.01608 0.00005 0.00003 0.00390 0.00396 -0.01212 D13 -3.02141 -0.00009 -0.00194 -0.01414 -0.01620 -3.03761 D14 0.00872 -0.00011 0.00038 -0.00472 -0.00436 0.00436 D15 -3.12547 -0.00004 0.00047 -0.00066 -0.00019 -3.12567 D16 0.01879 0.00004 -0.00047 -0.00203 -0.00250 0.01629 D17 -3.12610 -0.00004 -0.00098 -0.00799 -0.00895 -3.13505 D18 3.00898 0.00015 0.00207 0.01912 0.02112 3.03009 D19 -0.13592 0.00007 0.00156 0.01315 0.01467 -0.12125 D20 1.74047 0.00004 0.00470 0.02095 0.02564 1.76612 D21 -0.37159 0.00005 0.00325 0.01789 0.02114 -0.35045 D22 -2.46270 0.00026 0.00334 0.02079 0.02414 -2.43855 D23 -1.23519 -0.00020 0.00212 -0.00200 0.00012 -1.23507 D24 2.93593 -0.00020 0.00068 -0.00506 -0.00438 2.93155 D25 0.84482 0.00001 0.00077 -0.00215 -0.00138 0.84344 D26 0.01105 -0.00011 0.00064 -0.00588 -0.00525 0.00580 D27 -3.07591 -0.00011 0.00263 0.00022 0.00285 -3.07306 D28 -0.00789 -0.00004 0.00132 0.00185 0.00315 -0.00474 D29 3.14131 0.00007 0.00027 0.00591 0.00617 -3.13571 D30 1.19931 0.00060 -0.00315 0.04106 0.03789 1.23720 D31 -0.88865 -0.00021 -0.00516 0.01869 0.01351 -0.87513 D32 -2.94127 0.00036 -0.00244 0.03761 0.03522 -2.90604 D33 -3.00013 0.00033 -0.00155 0.04107 0.03950 -2.96064 D34 1.19510 -0.00048 -0.00355 0.01870 0.01512 1.21022 D35 -0.85752 0.00008 -0.00083 0.03762 0.03683 -0.82069 D36 -0.90091 0.00047 -0.00156 0.04349 0.04191 -0.85900 D37 -2.98886 -0.00034 -0.00357 0.02112 0.01753 -2.97133 D38 1.24170 0.00022 -0.00085 0.04004 0.03924 1.28094 D39 -0.04410 -0.00061 0.00989 -0.15499 -0.14512 -0.18922 D40 -3.08526 -0.00086 0.00840 -0.18346 -0.17521 3.02272 D41 1.97295 -0.00021 0.01087 -0.14073 -0.12972 1.84323 D42 -1.06821 -0.00046 0.00938 -0.16920 -0.15981 -1.22801 D43 -2.18251 -0.00045 0.00686 -0.16333 -0.15640 -2.33890 D44 1.05952 -0.00071 0.00538 -0.19180 -0.18648 0.87304 D45 0.10133 -0.00032 0.00163 -0.00862 -0.00702 0.09431 D46 -3.02451 -0.00025 -0.00154 -0.01529 -0.01685 -3.04135 D47 -1.96485 0.00014 0.00246 -0.00025 0.00233 -1.96253 D48 1.19249 0.00020 -0.00071 -0.00692 -0.00750 1.18499 D49 2.22686 -0.00019 0.00434 0.00578 0.01000 2.23686 D50 -0.89898 -0.00012 0.00117 -0.00090 0.00017 -0.89881 D51 -3.07765 -0.00001 -0.00243 -0.01559 -0.01804 -3.09569 D52 -0.01109 0.00001 0.00188 0.00258 0.00445 -0.00664 D53 -0.03427 0.00028 -0.00082 0.01310 0.01208 -0.02219 D54 3.03229 0.00030 0.00349 0.03128 0.03457 3.06687 D55 0.05136 -0.00040 -0.00027 -0.01930 -0.01968 0.03168 D56 3.13564 0.00015 0.00147 0.01405 0.01542 -3.13213 D57 -2.99061 -0.00075 -0.00177 -0.04813 -0.04994 -3.04055 D58 0.09367 -0.00019 -0.00003 -0.01478 -0.01484 0.07883 D59 3.12931 0.00011 -0.00351 -0.00975 -0.01328 3.11603 D60 -0.06758 0.00001 0.00140 0.00185 0.00314 -0.06444 D61 0.06020 0.00006 -0.00760 -0.02730 -0.03496 0.02524 D62 -3.13668 -0.00005 -0.00269 -0.01570 -0.01854 3.12796 D63 -3.08814 -0.00023 0.00448 0.00079 0.00521 -3.08293 D64 0.11489 -0.00016 -0.00053 -0.01157 -0.01212 0.10276 D65 0.10954 -0.00012 -0.00044 -0.01078 -0.01128 0.09826 D66 -2.97062 -0.00005 -0.00545 -0.02314 -0.02861 -2.99923 D67 -0.04955 0.00015 -0.00062 0.00815 0.00750 -0.04205 D68 3.02756 0.00007 0.00463 0.02107 0.02566 3.05322 D69 3.03137 0.00056 0.00273 0.03911 0.04169 3.07306 D70 -0.05116 -0.00001 0.00088 0.00452 0.00542 -0.04574 D71 0.09436 0.00007 0.00070 0.00655 0.00723 0.10159 D72 -3.10910 0.00008 -0.00154 -0.00023 -0.00178 -3.11088 D73 -3.06269 -0.00000 0.00381 0.01304 0.01685 -3.04585 D74 0.01702 0.00000 0.00157 0.00625 0.00784 0.02487 D75 0.00102 0.00018 -0.00272 0.00324 0.00051 0.00154 D76 3.13452 0.00007 -0.00159 -0.00103 -0.00262 3.13189 D77 -3.12505 0.00000 -0.00142 -0.00432 -0.00575 -3.13080 D78 0.00844 -0.00011 -0.00029 -0.00860 -0.00889 -0.00044 D79 -3.05170 -0.00010 -0.00015 -0.00871 -0.00886 -3.06056 D80 0.08924 -0.00008 -0.00007 -0.00698 -0.00706 0.08218 D81 0.09839 0.00002 -0.00133 -0.00417 -0.00549 0.09290 D82 -3.04385 0.00004 -0.00125 -0.00244 -0.00369 -3.04754 D83 -3.13895 0.00002 -0.00015 0.00047 0.00032 -3.13863 D84 0.01028 0.00000 -0.00049 -0.00160 -0.00209 0.00819 D85 0.00330 -0.00000 -0.00023 -0.00126 -0.00149 0.00180 D86 -3.13066 -0.00002 -0.00057 -0.00332 -0.00389 -3.13456 D87 3.13947 -0.00002 0.00026 -0.00031 -0.00005 3.13942 D88 -0.00138 -0.00001 0.00030 0.00063 0.00093 -0.00045 D89 -0.00276 -0.00000 0.00034 0.00138 0.00172 -0.00104 D90 3.13957 0.00001 0.00038 0.00231 0.00270 -3.14091 D91 -0.00147 0.00001 -0.00003 0.00025 0.00022 -0.00124 D92 -3.14031 -0.00000 -0.00011 -0.00066 -0.00077 -3.14108 D93 3.13263 0.00002 0.00031 0.00230 0.00260 3.13523 D94 -0.00621 0.00001 0.00022 0.00139 0.00161 -0.00461 D95 -0.00093 -0.00000 0.00019 0.00066 0.00085 -0.00008 D96 -3.14145 -0.00001 0.00004 -0.00018 -0.00014 -3.14159 D97 3.13793 0.00001 0.00027 0.00156 0.00183 3.13976 D98 -0.00259 0.00000 0.00012 0.00072 0.00084 -0.00175 D99 0.00145 -0.00000 -0.00008 -0.00054 -0.00062 0.00083 D100 -3.14107 -0.00000 -0.00015 -0.00086 -0.00101 3.14110 D101 -3.14121 0.00000 0.00007 0.00030 0.00037 -3.14084 D102 -0.00055 -0.00000 0.00000 -0.00002 -0.00002 -0.00057 D103 0.00041 0.00000 -0.00018 -0.00049 -0.00067 -0.00026 D104 3.14125 -0.00001 -0.00022 -0.00143 -0.00165 3.13960 D105 -3.14025 0.00001 -0.00012 -0.00017 -0.00029 -3.14053 D106 0.00059 -0.00001 -0.00015 -0.00111 -0.00126 -0.00067 Item Value Threshold Converged? Maximum Force 0.004215 0.000002 NO RMS Force 0.000687 0.000001 NO Maximum Displacement 0.587795 0.000006 NO RMS Displacement 0.096394 0.000004 NO Predicted change in Energy=-9.558425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.217896 5.320023 7.777587 2 9 0 0.002355 7.422391 1.262586 3 9 0 2.776785 10.068069 5.106430 4 8 0 2.756641 5.847560 5.080143 5 1 0 1.817611 5.646145 5.042099 6 7 0 4.830158 6.258085 1.484968 7 7 0 4.829791 8.231850 2.574210 8 7 0 4.696818 7.207062 3.446325 9 7 0 1.909992 7.708807 8.754394 10 7 0 -0.122140 9.216690 15.903986 11 6 0 4.908923 7.612196 1.414737 12 6 0 4.687097 6.042691 2.779882 13 6 0 4.447586 7.449840 4.844812 14 6 0 2.952212 7.237484 5.173314 15 6 0 2.060083 8.031976 4.162167 16 6 0 1.374306 7.351044 3.159338 17 6 0 0.639654 8.087773 2.249519 18 6 0 0.506631 9.472764 2.353461 19 6 0 1.220376 10.148920 3.325812 20 6 0 1.993919 9.421819 4.182956 21 6 0 2.606704 7.776203 6.492875 22 6 0 2.232060 7.076392 7.620016 23 6 0 1.780399 5.501615 9.385788 24 6 0 1.659152 6.849922 9.746615 25 6 0 1.279312 7.342426 11.076429 26 6 0 1.106648 6.465165 12.151205 27 6 0 0.745578 6.945549 13.395290 28 6 0 0.554551 8.319134 13.574539 29 6 0 0.725959 9.206527 12.507110 30 6 0 1.085946 8.714566 11.268556 31 6 0 0.181577 8.819870 14.857719 32 1 0 5.037468 8.151709 0.491740 33 1 0 4.584575 5.095282 3.276903 34 1 0 1.435706 6.281025 3.041707 35 1 0 -0.191502 9.968144 1.686645 36 1 0 2.641426 8.850839 6.606688 37 1 0 1.621146 4.633557 10.002160 38 1 0 1.256269 5.403830 12.029627 39 1 0 0.613794 6.265433 14.222157 40 1 0 0.576873 10.265510 12.650680 41 1 0 1.219184 9.389173 10.437530 42 1 0 4.748873 8.465388 5.063585 43 1 0 5.026612 6.755559 5.446713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.195402 0.000000 3 F 5.476438 5.428831 0.000000 4 O 2.800847 4.963862 4.220639 0.000000 5 H 2.783788 4.553562 4.525215 0.961141 0.000000 6 N 6.877567 4.971191 5.643341 4.170526 4.701392 7 N 6.509674 5.067516 3.741479 4.032678 4.674352 8 N 5.335335 5.181994 3.824636 2.877828 3.643183 9 N 2.599085 7.736169 4.430022 4.204899 4.247852 10 N 9.311183 14.751461 11.212307 11.695896 11.597069 11 C 7.278842 4.912595 4.919951 4.602332 5.155513 12 C 5.621055 5.113959 5.026508 3.009309 3.675435 13 C 4.255444 5.709043 3.116913 2.341362 3.195153 14 C 3.316341 4.902004 2.836804 1.406705 1.958800 15 C 4.522262 3.607411 2.356049 2.469726 2.554459 16 C 5.115165 2.342009 3.624960 2.803713 2.578370 17 C 6.380503 1.350156 4.080544 4.184808 3.891996 18 C 7.042359 2.376622 3.617571 5.063541 4.857001 19 C 6.643161 3.629661 2.366335 4.892799 4.855648 20 C 5.458595 4.061108 1.372342 3.763246 3.876200 21 C 2.799013 5.853524 2.683991 2.395403 2.695286 22 C 1.763479 6.745978 3.945247 2.869873 2.977085 23 C 1.676511 8.534474 6.337049 4.428465 4.346253 24 C 2.555358 8.663224 5.756465 4.897466 4.858668 25 C 3.981634 9.896895 6.731452 6.353941 6.291286 26 C 4.655616 10.986254 8.086973 7.287238 7.191360 27 C 6.030641 12.164796 9.087416 8.625057 8.521356 28 C 6.735431 12.356912 8.927820 9.116614 9.030102 29 C 6.300728 11.408158 7.727756 8.400367 8.342327 30 C 4.999109 10.147085 6.531670 7.021923 6.979922 31 C 8.156212 13.667945 10.167632 10.538813 10.444881 32 H 8.309754 5.145724 5.484386 5.618249 6.111554 33 H 5.089974 5.519932 5.598561 2.675619 3.327980 34 H 4.895294 2.553916 4.516998 2.467383 2.133188 35 H 8.031799 2.588101 4.529419 6.098081 5.828833 36 H 3.743934 6.128995 1.936684 3.370950 3.660147 37 H 2.403346 9.315484 7.405241 5.195133 5.066176 38 H 4.360229 11.026154 8.485149 7.123436 7.014226 39 H 6.708161 13.025471 10.111135 9.399086 9.279340 40 H 7.134271 11.751684 7.860935 9.032314 8.987128 41 H 4.962933 9.461951 5.595324 6.603665 6.593865 42 H 4.864665 6.169673 2.541565 3.289724 4.067049 43 H 3.922069 6.572270 4.018736 2.472165 3.419385 6 7 8 9 10 6 N 0.000000 7 N 2.254373 0.000000 8 N 2.182946 1.352204 0.000000 9 N 7.967215 6.855178 6.016124 0.000000 10 N 15.530186 14.253927 13.507564 7.584190 0.000000 11 C 1.358216 1.317046 2.082419 7.929280 15.421554 12 C 1.320478 2.203424 1.341640 6.795812 14.333358 13 C 3.585414 2.431718 1.441119 4.668113 12.095845 14 C 4.253210 3.356993 2.455008 3.759322 11.336499 15 C 4.241155 3.198880 2.853994 4.606030 12.001498 16 C 3.992616 3.613664 3.337990 5.632017 12.967114 17 C 4.636014 4.205167 4.320715 6.638582 13.722217 18 C 5.457226 4.503144 4.887271 6.786230 13.567522 19 C 5.617635 4.155470 4.555732 5.991596 12.683922 20 C 5.033150 3.470772 3.571195 4.882572 11.912277 21 C 5.685733 4.528318 3.738177 2.367366 9.904070 22 C 6.712567 5.791671 4.848898 1.338091 8.873966 23 C 8.502719 7.946733 6.833101 2.299379 7.740047 24 C 8.869067 7.962792 7.003472 1.336078 6.832848 25 C 10.284961 9.256603 8.361588 2.433893 5.364908 26 C 11.299382 10.426015 9.445352 3.705446 4.812917 27 C 12.610002 11.637488 10.708062 4.845238 3.493504 28 C 12.987935 11.802226 10.998900 5.044157 2.586472 29 C 12.125402 10.791382 10.092740 4.210460 3.501163 30 C 10.759740 9.478451 8.746329 2.830479 4.816514 31 C 14.387582 13.146720 12.377741 6.439911 1.159476 32 H 2.148323 2.094334 3.120573 8.845831 16.287820 33 H 2.150222 3.223657 2.121536 6.632255 14.091926 34 H 3.734470 3.942598 3.414104 5.907478 13.284699 35 H 6.246781 5.386638 5.883512 7.711936 14.237355 36 H 6.143690 4.629575 4.112728 2.540055 9.706230 37 H 9.245508 8.855368 7.685159 3.331293 7.673050 38 H 11.166569 10.496317 9.421364 4.058007 5.607902 39 H 13.416920 12.542570 11.561847 5.801714 3.475639 40 H 12.602500 11.124671 10.537941 4.847162 3.488932 41 H 10.148458 8.729701 8.107558 2.476650 5.631256 42 H 4.205389 2.501615 2.049787 4.717386 11.908211 43 H 3.997686 3.235652 2.077058 4.643572 11.913076 11 12 13 14 15 11 C 0.000000 12 C 2.091930 0.000000 13 C 3.464766 2.510253 0.000000 14 C 4.253942 3.188397 1.545688 0.000000 15 C 3.980009 3.573397 2.550501 1.565097 0.000000 16 C 3.950361 3.581949 3.506513 2.561012 1.392704 17 C 4.376037 4.565681 4.652188 3.823544 2.383056 18 C 4.870636 5.424346 5.082339 4.350737 2.785768 19 C 4.867500 5.401602 4.472949 3.858624 2.426118 20 C 4.408517 4.543163 3.216712 2.582722 1.391572 21 C 5.578046 4.595587 2.492282 1.466572 2.407574 22 C 6.779246 5.524731 3.570683 2.555567 3.591579 23 C 8.819289 7.237379 5.615151 4.704394 5.810952 24 C 8.975648 7.639074 5.671237 4.768363 5.722242 25 C 10.324492 9.062837 6.991605 6.136479 6.992288 26 C 11.447477 10.040907 8.094123 7.259032 8.196869 27 C 12.700846 11.359472 9.331122 8.517942 9.389292 28 C 12.935266 11.780694 9.597892 8.803370 9.536343 29 C 11.961597 10.969022 8.697544 7.913147 8.532147 30 C 10.626764 9.600250 7.359663 6.543447 7.205251 31 C 14.301050 13.186607 10.969691 10.196473 10.887809 32 H 1.076812 3.131503 4.448575 5.205885 4.727705 33 H 3.147653 1.074768 2.832145 3.293935 3.972521 34 H 4.059838 3.270612 3.699829 2.785382 2.170508 35 H 5.624834 6.356499 6.151180 5.431050 3.866082 36 H 5.799322 5.168647 2.886039 2.180381 2.642759 37 H 9.665692 7.971639 6.520617 5.645346 6.771073 38 H 11.440920 9.886178 8.123560 7.297091 8.333678 39 H 13.575415 12.147719 10.199773 9.396523 10.315804 40 H 12.330983 11.496034 9.156527 8.409648 8.901878 41 H 9.908714 9.047925 6.742558 5.945176 6.475282 42 H 3.750686 3.329951 1.081653 2.178939 2.868796 43 H 4.123652 2.781265 1.086085 2.147122 3.475570 16 17 18 19 20 16 C 0.000000 17 C 1.382119 0.000000 18 C 2.429813 1.395241 0.000000 19 C 2.807047 2.396658 1.382782 0.000000 20 C 2.391615 2.711436 2.358320 1.364456 0.000000 21 C 3.579390 4.687476 4.942001 4.193087 2.901600 22 C 4.550696 5.692178 6.037906 5.376256 4.167868 23 C 6.507994 7.675666 8.175948 7.657309 6.517902 24 C 6.612449 7.666687 7.928829 7.232055 6.138487 25 C 7.917666 8.881387 9.012521 8.243297 7.235642 26 C 9.039364 10.044616 10.266521 9.564024 8.545294 27 C 10.263257 11.204646 11.329867 10.577401 9.620674 28 C 10.492170 11.327702 11.280326 10.432059 9.565016 29 C 9.552173 10.318780 10.159507 9.242769 8.422922 30 C 8.228108 9.051799 8.966013 8.072338 7.178465 31 C 11.850408 12.637741 12.525510 11.654628 10.844238 32 H 4.601727 4.736523 5.073428 5.156646 4.949893 33 H 3.925317 5.056968 6.053488 6.071201 5.123607 34 H 1.078215 2.127346 3.394711 3.884288 3.388013 35 H 3.386708 2.131536 1.085097 2.170932 3.362455 36 H 3.967266 4.855335 4.799383 3.803754 2.572889 37 H 7.366810 8.543908 9.119356 8.669110 7.545167 38 H 9.082269 10.160427 10.523610 9.913303 8.846390 39 H 11.141943 12.110559 12.294893 11.583598 10.613815 40 H 9.960702 10.626882 10.327928 9.347773 8.626829 41 H 7.559770 8.311018 8.115842 7.152185 6.302458 42 H 4.031826 4.994721 5.133828 4.278367 3.046316 43 H 4.350405 5.589476 6.114052 5.522730 4.231223 21 22 23 24 25 21 C 0.000000 22 C 1.378601 0.000000 23 C 3.771667 2.408707 0.000000 24 C 3.513214 2.214031 1.401009 0.000000 25 C 4.791565 3.595176 2.549105 1.468075 0.000000 26 C 5.998807 4.708696 3.004979 2.497069 1.398050 27 C 7.197021 5.964941 4.385419 3.762524 2.412364 28 C 7.392975 6.309896 5.194877 4.246379 2.778451 29 C 6.461738 5.539810 4.957909 3.747635 2.414109 30 C 5.099055 4.160412 3.788156 2.474221 1.398953 31 C 8.771608 7.721951 6.596141 5.673386 4.205475 32 H 6.485618 7.735564 9.835425 9.937826 11.261186 33 H 4.630527 5.321819 6.734017 7.313961 8.763961 34 H 3.939207 4.714626 6.401067 6.732708 8.106034 35 H 5.977826 7.031414 9.116747 8.838062 9.860311 36 H 1.081204 2.084005 4.436447 3.850672 4.910117 37 H 4.812757 3.466304 1.076476 2.231372 2.934088 38 H 6.173124 4.816046 2.697065 2.732333 2.160387 39 H 8.123787 6.845779 5.033373 4.633020 3.390934 40 H 6.945173 6.182046 5.899380 4.612067 3.393539 41 H 4.481873 3.783286 4.066230 2.668095 2.144990 42 H 2.665845 3.846946 6.023057 5.838396 7.032296 43 H 2.827034 3.554674 5.256100 5.462403 6.788253 26 27 28 29 30 26 C 0.000000 27 C 1.381624 0.000000 28 C 2.401644 1.398341 0.000000 29 C 2.790459 2.429253 1.398661 0.000000 30 C 2.416465 2.787161 2.399230 1.380446 0.000000 31 C 3.704809 2.443333 1.427024 2.443608 3.702845 32 H 12.419296 13.651987 13.830554 12.809015 11.492219 33 H 9.629423 10.979213 11.518490 10.816097 9.444900 34 H 9.117299 10.397814 10.764333 9.932580 8.586355 35 H 11.111394 12.128749 12.024885 10.885966 9.747633 36 H 6.228054 7.301335 7.293059 6.213736 4.916412 37 H 2.870172 4.198244 5.242422 5.290386 4.306370 38 H 1.078703 2.121965 3.373153 3.869073 3.401354 39 H 2.138139 1.078719 2.154207 3.406465 3.865868 40 H 3.869465 3.406618 2.154622 1.079020 2.138890 41 H 3.391043 3.865740 3.380466 2.135367 1.078634 42 H 8.215902 9.367688 9.489471 8.493479 7.209770 43 H 7.771787 9.030129 9.407745 8.622765 7.297973 31 32 33 34 35 31 C 0.000000 32 H 15.179179 0.000000 33 H 12.937319 4.159807 0.000000 34 H 12.150585 4.793170 3.372933 0.000000 35 H 13.226296 5.662981 7.006041 4.251923 0.000000 36 H 8.609956 6.604725 5.382146 4.557059 5.786248 37 H 6.570694 10.700315 7.363707 7.155169 10.044466 38 H 4.563157 12.448741 9.369258 9.032407 11.397644 39 H 2.667565 14.548240 11.701919 11.210630 13.095710 40 H 2.667800 13.122686 11.430687 10.437723 10.994948 41 H 4.575894 10.725174 9.002107 8.025314 8.882749 42 H 10.812534 4.591672 3.817962 4.453819 6.170033 43 H 10.784377 5.147923 2.767668 4.347854 7.189403 36 37 38 39 40 36 H 0.000000 37 H 5.509598 0.000000 38 H 6.573341 2.199335 0.000000 39 H 8.294033 4.635315 2.441786 0.000000 40 H 6.541675 6.310630 4.948052 4.297851 0.000000 41 H 4.121641 4.792390 4.291749 4.944456 2.465474 42 H 2.640278 6.989644 8.372404 10.286793 8.843643 43 H 3.380067 6.070600 7.705674 9.834714 9.166083 41 42 43 41 H 0.000000 42 H 6.495488 0.000000 43 H 6.807400 1.774103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3411404 0.0587527 0.0556581 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.3549257997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3196871500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-55651.chk" B after Tr= 0.048764 -0.010828 0.008906 Rot= 0.999998 -0.000093 0.000161 -0.001988 Ang= -0.23 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= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1698 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2836 118. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1756.79884772 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000267672 -0.000550787 -0.001837072 2 9 -0.000105616 0.001550352 0.002093987 3 9 0.004723788 0.005549055 -0.004137189 4 8 0.004018190 0.000130634 -0.000438494 5 1 -0.004412278 0.000911562 -0.001248666 6 7 -0.000412140 -0.001249070 0.001219814 7 7 -0.000562793 0.002109829 0.001749724 8 7 0.000895212 0.002449037 0.000303561 9 7 -0.000540921 -0.001818975 0.001632761 10 7 0.000373332 -0.000114079 -0.001335909 11 6 -0.000269950 -0.003340889 0.003644018 12 6 0.001026086 0.000655563 -0.004833216 13 6 -0.001727999 -0.000070132 -0.003876205 14 6 -0.001864886 0.003425966 -0.000589592 15 6 0.001149499 0.001105986 0.001754082 16 6 -0.000075610 -0.000656231 0.000409870 17 6 -0.000109272 0.001176366 -0.002408325 18 6 0.001147293 -0.001864463 -0.000869616 19 6 -0.001538155 -0.001202207 -0.000628849 20 6 -0.001303489 -0.002715401 -0.000735684 21 6 -0.000187216 -0.002968413 0.006119841 22 6 0.001820712 0.001465350 -0.003099763 23 6 -0.000824871 0.000102551 0.002450700 24 6 -0.000219042 0.000207927 0.000431145 25 6 0.000151187 -0.000653027 -0.000362981 26 6 -0.000233722 0.002228027 -0.000315065 27 6 0.000135968 0.001542299 -0.001183692 28 6 -0.000228492 0.000621876 0.000671246 29 6 0.000178362 -0.002472983 0.000285134 30 6 0.000272841 -0.001196255 -0.000286469 31 6 -0.000651785 -0.000031144 0.002485561 32 1 -0.000118094 0.000066845 -0.000138023 33 1 -0.000312553 -0.001048598 -0.000234982 34 1 0.000780877 -0.001035354 0.000360267 35 1 -0.000236686 0.000141611 -0.000231198 36 1 -0.001135969 -0.003512661 0.001458864 37 1 -0.000254434 -0.000093588 0.000884522 38 1 0.000290437 -0.000979037 -0.000452263 39 1 -0.000229278 0.000053798 0.000989807 40 1 -0.000204561 0.000499514 0.000603258 41 1 0.000312516 -0.000076279 -0.001059232 42 1 -0.000477633 0.002422171 -0.000151521 43 1 0.000693472 -0.000766745 0.000905846 ------------------------------------------------------------------- Cartesian Forces: Max 0.006119841 RMS 0.001729855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014238432 RMS 0.002377803 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= 2.23D-03 DEPred=-9.56D-04 R=-2.34D+00 Trust test=-2.34D+00 RLast= 4.37D-01 DXMaxT set to 1.99D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00894 0.01184 0.01203 0.01217 Eigenvalues --- 0.01454 0.01538 0.01604 0.01652 0.01716 Eigenvalues --- 0.01723 0.01735 0.01841 0.01873 0.01990 Eigenvalues --- 0.02083 0.02122 0.02123 0.02131 0.02183 Eigenvalues --- 0.02191 0.02225 0.02225 0.02226 0.02253 Eigenvalues --- 0.02255 0.02259 0.02266 0.02272 0.02287 Eigenvalues --- 0.02342 0.02360 0.02490 0.02499 0.02550 Eigenvalues --- 0.02586 0.03311 0.04562 0.05519 0.06148 Eigenvalues --- 0.07071 0.07634 0.09115 0.10719 0.12632 Eigenvalues --- 0.15986 0.15990 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16139 Eigenvalues --- 0.16339 0.16984 0.19473 0.22002 0.22040 Eigenvalues --- 0.22123 0.22976 0.23464 0.23531 0.23658 Eigenvalues --- 0.23803 0.24066 0.24507 0.24867 0.24967 Eigenvalues --- 0.24983 0.24984 0.24998 0.24999 0.25000 Eigenvalues --- 0.26288 0.27816 0.27873 0.28386 0.32788 Eigenvalues --- 0.34743 0.34919 0.35447 0.35506 0.35791 Eigenvalues --- 0.35873 0.35893 0.35950 0.35957 0.35971 Eigenvalues --- 0.36024 0.36295 0.36312 0.36363 0.38057 Eigenvalues --- 0.40098 0.41284 0.42128 0.42615 0.42958 Eigenvalues --- 0.43733 0.44302 0.45035 0.46077 0.46241 Eigenvalues --- 0.46937 0.47090 0.47279 0.47541 0.47976 Eigenvalues --- 0.48920 0.49031 0.52029 0.52280 0.52648 Eigenvalues --- 0.54194 0.54205 0.54512 0.56273 0.57378 Eigenvalues --- 0.60320 0.63927 1.28798 RFO step: Lambda=-7.82313484D-04 EMin= 2.27579263D-03 Quartic linear search produced a step of -0.77415. Iteration 1 RMS(Cart)= 0.09670250 RMS(Int)= 0.00470576 Iteration 2 RMS(Cart)= 0.00803612 RMS(Int)= 0.00004891 Iteration 3 RMS(Cart)= 0.00005019 RMS(Int)= 0.00004298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33249 0.00131 0.00995 -0.00919 0.00076 3.33325 R2 3.16815 0.00312 0.01896 -0.01465 0.00431 3.17245 R3 2.55142 -0.00224 -0.01068 0.00882 -0.00186 2.54956 R4 2.59335 0.00252 -0.01504 0.01653 0.00149 2.59484 R5 1.81629 0.00417 0.00608 -0.00279 0.00330 1.81959 R6 2.65829 -0.00086 0.00683 -0.00929 -0.00247 2.65582 R7 2.56666 -0.00077 -0.00052 -0.00035 -0.00085 2.56580 R8 2.49534 -0.00392 -0.00559 0.00101 -0.00458 2.49077 R9 2.55530 -0.00231 0.00091 -0.00417 -0.00327 2.55203 R10 2.48886 0.00025 -0.00079 0.00077 -0.00001 2.48885 R11 2.53533 0.00270 0.00494 -0.00143 0.00349 2.53883 R12 2.72332 -0.00156 -0.00439 0.00240 -0.00199 2.72133 R13 2.52863 0.00147 -0.00504 0.00654 0.00150 2.53013 R14 2.52482 0.00039 0.00722 -0.00671 0.00051 2.52533 R15 2.19109 -0.00134 -0.00078 0.00023 -0.00055 2.19054 R16 2.03488 0.00014 0.00079 -0.00093 -0.00014 2.03474 R17 2.03102 0.00085 0.00200 -0.00113 0.00087 2.03188 R18 2.92093 -0.00076 -0.00349 0.00404 0.00055 2.92148 R19 2.04403 0.00211 0.00306 -0.00208 0.00098 2.04501 R20 2.05240 0.00136 0.00305 -0.00064 0.00240 2.05481 R21 2.95760 0.00135 0.00142 -0.00250 -0.00107 2.95653 R22 2.77142 0.00465 0.00103 0.00170 0.00273 2.77415 R23 2.63183 0.00123 0.00110 0.00098 0.00213 2.63396 R24 2.62969 0.00331 -0.00020 0.00061 0.00037 2.63006 R25 2.61183 0.00033 0.00157 -0.00149 0.00017 2.61200 R26 2.03753 0.00103 0.00147 -0.00071 0.00076 2.03829 R27 2.63662 -0.00361 0.00250 -0.00702 -0.00449 2.63214 R28 2.61308 -0.00116 -0.01556 0.01464 -0.00097 2.61211 R29 2.05054 0.00036 -0.00057 0.00102 0.00045 2.05098 R30 2.57845 0.00132 -0.00716 0.00839 0.00114 2.57959 R31 2.60518 0.00093 0.00622 -0.00534 0.00087 2.60605 R32 2.04318 -0.00337 -0.00073 -0.00089 -0.00163 2.04155 R33 2.64752 -0.00072 -0.01190 0.01111 -0.00079 2.64673 R34 2.03425 0.00062 0.00080 0.00013 0.00093 2.03517 R35 2.77426 -0.00020 0.00021 -0.00044 -0.00023 2.77403 R36 2.64193 -0.00076 -0.00093 0.00007 -0.00086 2.64107 R37 2.64364 -0.00141 -0.00094 -0.00104 -0.00198 2.64166 R38 2.61089 0.00105 -0.00007 0.00158 0.00151 2.61241 R39 2.03845 0.00105 0.00269 -0.00117 0.00153 2.03998 R40 2.64248 -0.00113 -0.00044 -0.00108 -0.00153 2.64096 R41 2.03848 0.00075 0.00188 -0.00077 0.00112 2.03960 R42 2.64309 -0.00062 -0.00090 0.00004 -0.00086 2.64223 R43 2.69668 0.00106 0.00075 0.00079 0.00153 2.69822 R44 2.60867 0.00141 0.00106 0.00075 0.00181 2.61047 R45 2.03905 0.00060 0.00177 -0.00092 0.00085 2.03990 R46 2.03832 0.00081 0.00149 -0.00020 0.00129 2.03961 A1 1.55072 0.00114 -0.00059 0.00347 0.00287 1.55359 A2 1.92358 -0.00318 -0.01626 0.00657 -0.00969 1.91389 A3 1.79222 -0.00160 -0.00014 -0.00767 -0.00781 1.78440 A4 1.78968 -0.00265 -0.00076 -0.00884 -0.00961 1.78007 A5 1.91566 0.00067 -0.00230 0.00598 0.00371 1.91937 A6 2.11205 -0.00149 -0.00495 -0.00142 -0.00631 2.10574 A7 2.24849 0.00080 0.00513 -0.00243 0.00278 2.25126 A8 1.95082 0.00216 0.00388 0.00091 0.00476 1.95558 A9 2.00431 0.00298 0.00175 0.00975 0.01150 2.01581 A10 2.15407 -0.00150 -0.00134 -0.00430 -0.00565 2.14842 A11 2.12475 -0.00147 -0.00038 -0.00548 -0.00586 2.11889 A12 1.92279 0.00060 0.00142 0.00080 0.00220 1.92499 A13 2.22385 -0.00099 -0.00244 -0.00199 -0.00440 2.21945 A14 2.13650 0.00039 0.00105 0.00114 0.00221 2.13871 A15 1.92881 0.00098 0.00369 -0.00044 0.00323 1.93203 A16 1.88207 -0.00015 -0.00068 -0.00556 -0.00625 1.87582 A17 1.91549 -0.00026 0.00165 0.00065 0.00228 1.91777 A18 1.93422 -0.00113 -0.00430 0.00018 -0.00411 1.93011 A19 1.88617 0.00008 -0.00176 0.00474 0.00298 1.88915 A20 1.91728 0.00049 0.00148 0.00043 0.00192 1.91920 A21 1.82986 0.00462 0.00021 0.00043 0.00073 1.83059 A22 1.96009 -0.00394 -0.01291 0.00459 -0.00825 1.95184 A23 1.97120 -0.00572 -0.00593 -0.00946 -0.01536 1.95584 A24 1.92241 -0.00551 -0.00717 0.00637 -0.00075 1.92166 A25 1.94838 0.00009 0.01593 -0.00849 0.00738 1.95576 A26 1.83438 0.00991 0.00936 0.00659 0.01591 1.85029 A27 2.09173 -0.01195 -0.00162 -0.00621 -0.00775 2.08397 A28 2.12287 0.01424 -0.00689 0.01659 0.00977 2.13264 A29 2.06652 -0.00238 0.00680 -0.00965 -0.00274 2.06378 A30 2.06589 0.00228 0.00787 -0.00499 0.00308 2.06897 A31 2.13616 -0.00195 -0.00356 0.00383 0.00025 2.13641 A32 2.07996 -0.00030 -0.00524 0.00198 -0.00328 2.07667 A33 2.05940 0.00084 0.00560 -0.00353 0.00199 2.06139 A34 2.09284 -0.00081 -0.00046 -0.00144 -0.00197 2.09086 A35 2.13030 -0.00005 -0.00566 0.00481 -0.00074 2.12956 A36 2.08124 -0.00058 -0.02067 0.01948 -0.00118 2.08006 A37 2.05866 0.00028 0.01141 -0.01124 0.00021 2.05887 A38 2.14240 0.00031 0.00859 -0.00796 0.00067 2.14307 A39 2.06439 0.00279 0.04476 -0.04080 0.00375 2.06814 A40 2.04121 0.00706 0.01461 -0.00957 0.00510 2.04631 A41 2.08885 -0.00503 0.01883 -0.02266 -0.00376 2.08509 A42 2.15292 -0.00213 -0.03440 0.03215 -0.00238 2.15054 A43 2.23090 -0.00362 0.00032 -0.00627 -0.00594 2.22496 A44 2.04008 0.00389 0.00356 0.00070 0.00426 2.04435 A45 2.01219 -0.00027 -0.00395 0.00557 0.00162 2.01381 A46 1.97473 -0.00242 -0.00362 -0.00126 -0.00490 1.96983 A47 2.19052 0.00070 0.00042 -0.00085 -0.00042 2.19010 A48 2.11603 0.00173 0.00356 0.00213 0.00570 2.12173 A49 1.95398 -0.00088 -0.00355 0.00153 -0.00204 1.95194 A50 2.09499 0.00114 0.00401 -0.00084 0.00317 2.09816 A51 2.23418 -0.00026 -0.00052 -0.00057 -0.00109 2.23309 A52 1.99451 -0.00001 0.00385 -0.00460 -0.00078 1.99373 A53 2.10089 -0.00033 -0.00608 0.00541 -0.00066 2.10023 A54 2.18773 0.00034 0.00225 -0.00089 0.00136 2.18910 A55 2.11509 0.00148 0.00400 0.00001 0.00400 2.11909 A56 2.08198 -0.00065 -0.00018 -0.00177 -0.00195 2.08003 A57 2.08611 -0.00083 -0.00381 0.00176 -0.00205 2.08407 A58 2.10173 0.00060 0.00256 -0.00125 0.00131 2.10304 A59 2.11018 -0.00067 -0.00397 0.00208 -0.00189 2.10829 A60 2.07126 0.00007 0.00140 -0.00082 0.00058 2.07184 A61 2.08595 0.00065 0.00255 -0.00103 0.00152 2.08747 A62 2.09778 0.00037 0.00216 -0.00043 0.00173 2.09951 A63 2.09945 -0.00102 -0.00471 0.00146 -0.00325 2.09620 A64 2.10442 -0.00154 -0.00601 0.00244 -0.00357 2.10085 A65 2.08938 0.00043 0.00193 -0.00044 0.00149 2.09088 A66 2.08938 0.00111 0.00408 -0.00200 0.00208 2.09146 A67 2.08356 0.00111 0.00437 -0.00171 0.00266 2.08622 A68 2.09925 -0.00111 -0.00505 0.00177 -0.00328 2.09597 A69 2.10038 -0.00000 0.00068 -0.00007 0.00062 2.10100 A70 2.10460 0.00001 0.00034 -0.00021 0.00013 2.10474 A71 2.08352 -0.00078 -0.00504 0.00244 -0.00260 2.08092 A72 2.09506 0.00077 0.00470 -0.00223 0.00247 2.09753 A73 3.13239 0.00081 0.00894 -0.01039 -0.00145 3.13093 A74 3.14074 0.00005 0.00060 -0.00074 -0.00014 3.14059 D1 -0.00417 -0.00004 -0.00361 0.01435 0.01074 0.00657 D2 3.07152 0.00028 0.00308 0.01480 0.01787 3.08940 D3 0.00144 -0.00002 0.00217 -0.01514 -0.01299 -0.01155 D4 3.13461 0.00003 -0.00228 -0.00128 -0.00355 3.13106 D5 -2.88351 0.00260 0.00671 -0.00213 0.00460 -2.87891 D6 -0.79622 -0.00330 -0.00855 0.00830 -0.00026 -0.79648 D7 1.27459 0.00272 -0.00958 0.01344 0.00384 1.27843 D8 0.00498 -0.00011 -0.00227 0.00580 0.00353 0.00851 D9 3.13479 0.00013 0.00102 0.00244 0.00347 3.13825 D10 -0.01254 0.00008 0.00011 -0.00229 -0.00215 -0.01469 D11 3.13941 -0.00021 -0.00520 0.00237 -0.00281 3.13661 D12 -0.01212 -0.00004 -0.00307 0.00482 0.00172 -0.01040 D13 -3.03761 0.00004 0.01254 -0.01265 -0.00002 -3.03763 D14 0.00436 0.00010 0.00337 -0.00668 -0.00330 0.00107 D15 -3.12567 -0.00012 0.00015 -0.00339 -0.00323 -3.12890 D16 0.01629 0.00001 0.00194 -0.00150 0.00044 0.01672 D17 -3.13505 0.00027 0.00693 -0.00591 0.00101 -3.13404 D18 3.03009 -0.00028 -0.01635 0.01788 0.00159 3.03168 D19 -0.12125 -0.00002 -0.01136 0.01348 0.00216 -0.11909 D20 1.76612 -0.00066 -0.01985 0.01052 -0.00933 1.75678 D21 -0.35045 0.00024 -0.01637 0.01409 -0.00229 -0.35273 D22 -2.43855 -0.00011 -0.01869 0.01651 -0.00218 -2.44073 D23 -1.23507 -0.00051 -0.00009 -0.01122 -0.01131 -1.24639 D24 2.93155 0.00039 0.00339 -0.00766 -0.00426 2.92728 D25 0.84344 0.00004 0.00107 -0.00524 -0.00416 0.83928 D26 0.00580 0.00010 0.00406 -0.00927 -0.00521 0.00058 D27 -3.07306 -0.00018 -0.00221 -0.00958 -0.01180 -3.08485 D28 -0.00474 -0.00012 -0.00244 -0.00249 -0.00492 -0.00966 D29 -3.13571 -0.00014 -0.00477 0.00608 0.00130 -3.13441 D30 1.23720 -0.00033 -0.02933 0.05834 0.02903 1.26623 D31 -0.87513 0.00457 -0.01046 0.04925 0.03880 -0.83633 D32 -2.90604 -0.00428 -0.02727 0.04228 0.01499 -2.89106 D33 -2.96064 -0.00062 -0.03058 0.05122 0.02067 -2.93996 D34 1.21022 0.00428 -0.01171 0.04213 0.03044 1.24066 D35 -0.82069 -0.00457 -0.02851 0.03516 0.00663 -0.81407 D36 -0.85900 -0.00065 -0.03244 0.05486 0.02243 -0.83657 D37 -2.97133 0.00425 -0.01357 0.04577 0.03220 -2.93913 D38 1.28094 -0.00460 -0.03038 0.03880 0.00839 1.28933 D39 -0.18922 0.00277 0.11234 0.02309 0.13542 -0.05380 D40 3.02272 0.00445 0.13564 0.01111 0.14684 -3.11362 D41 1.84323 0.00257 0.10042 0.03052 0.13082 1.97405 D42 -1.22801 0.00424 0.12371 0.01854 0.14225 -1.08577 D43 -2.33890 0.00554 0.12107 0.02764 0.14868 -2.19022 D44 0.87304 0.00722 0.14437 0.01566 0.16010 1.03314 D45 0.09431 0.00137 0.00543 -0.01263 -0.00717 0.08714 D46 -3.04135 0.00136 0.01304 -0.01265 0.00041 -3.04094 D47 -1.96253 -0.00075 -0.00180 -0.00098 -0.00281 -1.96534 D48 1.18499 -0.00076 0.00581 -0.00100 0.00477 1.18976 D49 2.23686 -0.00019 -0.00774 -0.00811 -0.01584 2.22102 D50 -0.89881 -0.00020 -0.00013 -0.00812 -0.00826 -0.90707 D51 -3.09569 -0.00025 0.01396 -0.00841 0.00552 -3.09016 D52 -0.00664 0.00044 -0.00345 0.00987 0.00638 -0.00025 D53 -0.02219 -0.00118 -0.00935 0.00424 -0.00494 -0.02712 D54 3.06687 -0.00050 -0.02676 0.02251 -0.00408 3.06279 D55 0.03168 0.00388 0.01524 0.00877 0.02410 0.05577 D56 -3.13213 -0.00123 -0.01194 0.00412 -0.00780 -3.13993 D57 -3.04055 0.00592 0.03866 -0.00315 0.03560 -3.00495 D58 0.07883 0.00081 0.01149 -0.00780 0.00370 0.08253 D59 3.11603 0.00119 0.01028 0.00996 0.02027 3.13630 D60 -0.06444 0.00045 -0.00243 0.00507 0.00271 -0.06173 D61 0.02524 0.00058 0.02707 -0.00778 0.01934 0.04458 D62 3.12796 -0.00016 0.01436 -0.01266 0.00178 3.12974 D63 -3.08293 -0.00025 -0.00403 -0.01311 -0.01708 -3.10001 D64 0.10276 -0.00057 0.00939 -0.01959 -0.01017 0.09259 D65 0.09826 0.00047 0.00873 -0.00809 0.00068 0.09894 D66 -2.99923 0.00015 0.02215 -0.01457 0.00760 -2.99163 D67 -0.04205 -0.00075 -0.00581 0.00377 -0.00200 -0.04405 D68 3.05322 -0.00041 -0.01986 0.01054 -0.00927 3.04394 D69 3.07306 -0.00507 -0.03228 -0.00073 -0.03284 3.04022 D70 -0.04574 0.00002 -0.00419 0.00386 -0.00037 -0.04612 D71 0.10159 -0.00036 -0.00559 0.00276 -0.00283 0.09876 D72 -3.11088 -0.00016 0.00138 0.00311 0.00449 -3.10639 D73 -3.04585 -0.00034 -0.01304 0.00276 -0.01029 -3.05614 D74 0.02487 -0.00014 -0.00607 0.00311 -0.00297 0.02190 D75 0.00154 0.00008 -0.00040 0.01367 0.01327 0.01480 D76 3.13189 0.00010 0.00203 0.00465 0.00667 3.13856 D77 -3.13080 0.00002 0.00445 -0.00156 0.00290 -3.12790 D78 -0.00044 0.00003 0.00688 -0.01058 -0.00370 -0.00415 D79 -3.06056 0.00002 0.00686 -0.01171 -0.00485 -3.06541 D80 0.08218 -0.00003 0.00546 -0.01014 -0.00467 0.07751 D81 0.09290 -0.00000 0.00425 -0.00212 0.00213 0.09503 D82 -3.04754 -0.00005 0.00285 -0.00055 0.00230 -3.04524 D83 -3.13863 -0.00003 -0.00024 0.00073 0.00049 -3.13815 D84 0.00819 0.00001 0.00162 -0.00068 0.00094 0.00913 D85 0.00180 0.00001 0.00116 -0.00084 0.00031 0.00212 D86 -3.13456 0.00005 0.00301 -0.00226 0.00076 -3.13380 D87 3.13942 0.00002 0.00004 -0.00101 -0.00096 3.13846 D88 -0.00045 0.00001 -0.00072 0.00009 -0.00063 -0.00108 D89 -0.00104 -0.00003 -0.00133 0.00054 -0.00079 -0.00184 D90 -3.14091 -0.00004 -0.00209 0.00163 -0.00046 -3.14138 D91 -0.00124 0.00001 -0.00017 0.00050 0.00033 -0.00092 D92 -3.14108 0.00002 0.00060 -0.00035 0.00024 -3.14084 D93 3.13523 -0.00003 -0.00202 0.00189 -0.00012 3.13511 D94 -0.00461 -0.00002 -0.00125 0.00104 -0.00020 -0.00481 D95 -0.00008 -0.00002 -0.00065 0.00015 -0.00050 -0.00058 D96 -3.14159 0.00001 0.00011 -0.00028 -0.00017 3.14142 D97 3.13976 -0.00003 -0.00141 0.00100 -0.00041 3.13935 D98 -0.00175 -0.00001 -0.00065 0.00057 -0.00008 -0.00184 D99 0.00083 0.00000 0.00048 -0.00045 0.00002 0.00086 D100 3.14110 0.00002 0.00078 -0.00052 0.00026 3.14137 D101 -3.14084 -0.00002 -0.00029 -0.00002 -0.00030 -3.14115 D102 -0.00057 -0.00000 0.00002 -0.00008 -0.00007 -0.00064 D103 -0.00026 0.00002 0.00052 0.00010 0.00063 0.00036 D104 3.13960 0.00003 0.00128 -0.00099 0.00028 3.13988 D105 -3.14053 0.00000 0.00022 0.00017 0.00039 -3.14015 D106 -0.00067 0.00001 0.00098 -0.00093 0.00005 -0.00063 Item Value Threshold Converged? Maximum Force 0.014238 0.000002 NO RMS Force 0.002378 0.000001 NO Maximum Displacement 0.599037 0.000006 NO RMS Displacement 0.099387 0.000004 NO Predicted change in Energy=-7.718175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.225887 5.337325 7.768156 2 9 0 -0.235366 7.320581 1.487619 3 9 0 3.063541 10.092308 4.789433 4 8 0 2.772643 5.875885 5.110375 5 1 0 1.828748 5.688693 5.076149 6 7 0 4.830539 6.319531 1.465846 7 7 0 4.837079 8.281904 2.591344 8 7 0 4.709956 7.241078 3.442406 9 7 0 1.929106 7.713942 8.769473 10 7 0 -0.159583 9.184947 15.912035 11 6 0 4.905736 7.674587 1.424701 12 6 0 4.695748 6.086218 2.756066 13 6 0 4.471890 7.464464 4.844982 14 6 0 2.976888 7.264409 5.184095 15 6 0 2.084561 8.039016 4.158674 16 6 0 1.274760 7.323192 3.278566 17 6 0 0.540713 8.022609 2.339157 18 6 0 0.532222 9.414777 2.295827 19 6 0 1.369030 10.120391 3.139943 20 6 0 2.138921 9.423365 4.025839 21 6 0 2.634716 7.802634 6.506332 22 6 0 2.254658 7.095357 7.627551 23 6 0 1.761274 5.502255 9.372921 24 6 0 1.658915 6.847216 9.750088 25 6 0 1.271638 7.330618 11.080961 26 6 0 1.071713 6.448745 12.146604 27 6 0 0.703231 6.924448 13.391204 28 6 0 0.531270 8.298168 13.582053 29 6 0 0.730450 9.189359 12.523237 30 6 0 1.098202 8.702819 11.283758 31 6 0 0.150532 8.794027 14.865748 32 1 0 5.024849 8.229302 0.509571 33 1 0 4.595523 5.129348 3.236135 34 1 0 1.237100 6.245239 3.274461 35 1 0 -0.173008 9.898878 1.627812 36 1 0 2.669488 8.875823 6.625490 37 1 0 1.582243 4.629362 9.977789 38 1 0 1.206449 5.385557 12.016903 39 1 0 0.550370 6.240544 14.212067 40 1 0 0.596176 10.249547 12.675636 41 1 0 1.253157 9.381223 10.458725 42 1 0 4.780922 8.476897 5.069870 43 1 0 5.052114 6.759417 5.435400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.031089 0.000000 3 F 5.673122 5.428373 0.000000 4 O 2.766367 4.925406 4.238615 0.000000 5 H 2.743735 4.449850 4.582439 0.962886 0.000000 6 N 6.889706 5.163910 5.329387 4.208842 4.737403 7 N 6.502941 5.279398 3.354787 4.049239 4.684980 8 N 5.339194 5.318244 3.557342 2.898112 3.657919 9 N 2.595963 7.606909 4.773289 4.180791 4.213354 10 N 9.317587 14.544600 11.615684 11.671491 11.558274 11 C 7.272125 5.153660 4.534366 4.622727 5.171527 12 C 5.637561 5.239131 4.779899 3.047186 3.709514 13 C 4.256077 5.783670 2.981962 2.341251 3.192647 14 C 3.309837 4.897516 2.856621 1.405400 1.952628 15 C 4.510816 3.610089 2.360565 2.461367 2.535984 16 C 5.000472 2.342644 3.626356 2.773784 2.491945 17 C 6.286859 1.349170 4.080707 4.155670 3.820645 18 C 7.031393 2.372351 3.617277 5.046279 4.826476 19 C 6.710609 3.625355 2.364947 4.885547 4.858001 20 C 5.541499 4.062204 1.373129 3.763301 3.891931 21 C 2.799480 5.801484 2.893828 2.383292 2.676519 22 C 1.763880 6.629457 4.206058 2.844573 2.944445 23 C 1.678790 8.334918 6.616105 4.396790 4.301344 24 C 2.555246 8.490040 6.091937 4.869375 4.818374 25 C 3.982271 9.710992 7.100787 6.325912 6.250124 26 C 4.662423 10.774160 8.448130 7.261533 7.151372 27 C 6.037890 11.947101 9.465562 8.599656 8.481393 28 C 6.740899 12.158073 9.324242 9.091784 8.991286 29 C 6.299627 11.234323 8.128368 8.372586 8.301810 30 C 4.995767 9.982652 6.926002 6.993281 6.939241 31 C 8.162825 13.464558 10.568978 10.514672 10.406525 32 H 8.299685 5.426989 5.063076 5.637233 6.125633 33 H 5.118363 5.585364 5.421317 2.719004 3.369504 34 H 4.689914 2.552904 4.520063 2.421755 1.976327 35 H 8.016625 2.582858 4.528633 6.081906 5.798595 36 H 3.744788 6.103660 2.237458 3.362416 3.642128 37 H 2.407897 9.090068 7.678350 5.163583 5.020859 38 H 4.369604 10.802267 8.822620 7.098839 6.975186 39 H 6.719163 12.794352 10.485139 9.376154 9.241417 40 H 7.132268 11.594914 8.264672 9.005505 8.948342 41 H 4.953633 9.324307 5.993664 6.572753 6.552725 42 H 4.864757 6.271581 2.374363 3.286349 4.060720 43 H 3.930860 6.622486 3.934445 2.466224 3.415494 6 7 8 9 10 6 N 0.000000 7 N 2.262233 0.000000 8 N 2.184165 1.350475 0.000000 9 N 7.981583 6.851873 6.027801 0.000000 10 N 15.550058 14.255628 13.527110 7.585688 0.000000 11 C 1.357765 1.317043 2.073015 7.925122 15.421462 12 C 1.318056 2.206387 1.343490 6.816514 14.361611 13 C 3.585814 2.424965 1.440068 4.682908 12.119830 14 C 4.260774 3.349323 2.457143 3.762295 11.340838 15 C 4.212878 3.176770 2.835920 4.624858 12.020435 16 C 4.115441 3.752534 3.440081 5.543547 12.850214 17 C 4.697420 4.311565 4.382983 6.585733 13.640545 18 C 5.361431 4.461224 4.846965 6.837559 13.635708 19 C 5.406587 3.963377 4.420827 6.147869 12.897211 20 C 4.840677 3.262018 3.422425 5.046604 12.108741 21 C 5.694535 4.517436 3.742941 2.372248 9.908893 22 C 6.723368 5.782747 4.854396 1.338887 8.878492 23 C 8.521159 7.948383 6.847572 2.298668 7.746737 24 C 8.886299 7.962830 7.017894 1.336346 6.836777 25 C 10.302354 9.256938 8.377206 2.433552 5.369005 26 C 11.323607 10.432710 9.467190 3.706866 4.814703 27 C 12.633874 11.643382 10.729990 4.846283 3.494123 28 C 13.007736 11.804064 11.017772 5.045413 2.586981 29 C 12.137238 10.785656 10.104146 4.207657 3.503731 30 C 10.770414 9.471770 8.756042 2.826643 4.820313 31 C 14.407741 13.148650 12.397288 6.441621 1.159183 32 H 2.144631 2.090886 3.110830 8.836018 16.279665 33 H 2.146088 3.226874 2.124864 6.663913 14.132847 34 H 4.023607 4.192194 3.616715 5.729844 13.049938 35 H 6.154139 5.352006 5.848075 7.758618 14.302060 36 H 6.150341 4.617956 4.119214 2.548490 9.712833 37 H 9.266136 8.859716 7.701615 3.330912 7.681315 38 H 11.195140 10.507686 9.446668 4.060715 5.610121 39 H 13.445900 12.553255 11.588306 5.804622 3.473246 40 H 12.610878 11.115296 10.546403 4.843976 3.489817 41 H 10.151035 8.714854 8.109157 2.467854 5.636750 42 H 4.200676 2.486819 2.044731 4.733077 11.935764 43 H 3.999994 3.233088 2.078724 4.666942 11.950099 11 12 13 14 15 11 C 0.000000 12 C 2.083157 0.000000 13 C 3.454084 2.512616 0.000000 14 C 4.245203 3.199678 1.545979 0.000000 15 C 3.945433 3.549510 2.549601 1.564529 0.000000 16 C 4.091978 3.675088 3.563040 2.555726 1.393833 17 C 4.473341 4.603015 4.695193 3.821452 2.386290 18 C 4.786935 5.350334 5.081623 4.352306 2.787951 19 C 4.629503 5.242992 4.425929 3.862693 2.425267 20 C 4.180838 4.391610 3.154526 2.589370 1.391769 21 C 5.567486 4.610686 2.499930 1.468018 2.422817 22 C 6.770455 5.541538 3.577017 2.553560 3.598963 23 C 8.819346 7.261881 5.630269 4.704164 5.807585 24 C 8.974322 7.662755 5.688048 4.770680 5.732842 25 C 10.323194 9.087185 7.010489 6.138834 7.005764 26 C 11.452582 10.072103 8.118287 7.264402 8.207427 27 C 12.705154 11.390741 9.355871 8.523011 9.401593 28 C 12.935455 11.808369 9.620809 8.807690 9.554054 29 C 11.954290 10.988662 8.713739 7.912959 8.551189 30 C 10.618643 9.618236 7.373814 6.542505 7.223598 31 C 14.301289 13.214977 10.993527 10.201099 10.906510 32 H 1.076736 3.122155 4.436950 5.193875 4.690144 33 H 3.139390 1.075227 2.838387 3.312554 3.952490 34 H 4.350119 3.500895 3.796960 2.777097 2.172017 35 H 5.548185 6.286025 6.152368 5.432257 3.867941 36 H 5.787225 5.182669 2.900137 2.183751 2.669750 37 H 9.668211 7.998101 6.537091 5.645175 6.763147 38 H 11.450726 9.921151 8.149933 7.304232 8.340485 39 H 13.584639 12.183921 10.228322 9.404284 10.327582 40 H 12.320157 11.512500 9.170441 8.408450 8.924146 41 H 9.892802 9.057563 6.748950 5.939181 6.494875 42 H 3.734506 3.328105 1.082172 2.176629 2.879649 43 H 4.116390 2.785502 1.087356 2.150520 3.474734 16 17 18 19 20 16 C 0.000000 17 C 1.382209 0.000000 18 C 2.427317 1.392868 0.000000 19 C 2.802218 2.393336 1.382270 0.000000 20 C 2.390798 2.713168 2.361037 1.365060 0.000000 21 C 3.535225 4.668896 4.974719 4.278613 3.004234 22 C 4.463829 5.636002 6.064138 5.483957 4.290144 23 C 6.379159 7.570720 8.179465 7.767306 6.641461 24 C 6.500363 7.586424 7.964158 7.381851 6.295552 25 C 7.802399 8.799559 9.059196 8.417368 7.409892 26 C 8.913360 9.947112 10.301757 9.730844 8.714018 27 C 10.136621 11.107660 11.372703 10.758517 9.798767 28 C 10.376184 11.246277 11.341327 10.632967 9.755605 29 C 9.446841 10.252454 10.231814 9.450969 8.616514 30 C 8.125124 8.987735 9.033832 8.270706 7.367474 31 C 11.734140 12.556386 12.591026 11.863325 11.038722 32 H 4.748845 4.847430 4.977927 4.884679 4.703032 33 H 3.980228 5.061326 5.979924 5.943906 5.009701 34 H 1.078618 2.125746 3.391246 3.879729 3.387968 35 H 3.384550 2.129740 1.085333 2.171057 3.364768 36 H 3.944341 4.861307 4.858431 3.922904 2.709148 37 H 7.227091 8.423041 9.111272 8.772285 7.662771 38 H 8.950845 10.052663 10.544597 10.062082 9.001694 39 H 11.010827 12.005909 12.331782 11.760754 10.789489 40 H 9.865544 10.573795 10.413518 9.567833 8.825056 41 H 7.469313 8.263220 8.194741 7.356926 6.493718 42 H 4.102801 5.063847 5.160076 4.250494 2.994323 43 H 4.386135 5.615614 6.110424 5.489114 4.191679 21 22 23 24 25 21 C 0.000000 22 C 1.379064 0.000000 23 C 3.777827 2.414067 0.000000 24 C 3.519512 2.218479 1.400591 0.000000 25 C 4.796667 3.598293 2.549521 1.467952 0.000000 26 C 6.007385 4.715857 3.010757 2.499375 1.397593 27 C 7.204395 5.971250 4.391889 3.765239 2.413562 28 C 7.398369 6.314500 5.200657 4.249800 2.782043 29 C 6.461609 5.538574 4.958007 3.746737 2.414118 30 C 5.098531 4.158026 3.786103 2.471802 1.397907 31 C 8.776895 7.726858 6.603137 5.677612 4.209877 32 H 6.469615 7.721750 9.830904 9.931104 11.253822 33 H 4.656759 5.350643 6.769946 7.348899 8.799721 34 H 3.850168 4.550551 6.165873 6.517212 7.881667 35 H 6.006455 7.053379 9.113641 8.867917 9.901767 36 H 1.080344 2.084771 4.444569 3.860002 4.918625 37 H 4.819582 3.472304 1.076968 2.230830 2.934322 38 H 6.184546 4.825824 2.704089 2.734890 2.159513 39 H 8.134063 6.855010 5.042687 4.637476 3.392980 40 H 6.942863 6.179210 5.899336 4.611302 3.394023 41 H 4.474602 3.774087 4.059994 2.662329 2.143012 42 H 2.669129 3.851285 6.040117 5.857237 7.054235 43 H 2.842360 3.569895 5.283385 5.489813 6.818404 26 27 28 29 30 26 C 0.000000 27 C 1.382426 0.000000 28 C 2.402698 1.397534 0.000000 29 C 2.787343 2.425681 1.398207 0.000000 30 C 2.413722 2.785665 2.401523 1.381402 0.000000 31 C 3.707110 2.444398 1.427835 2.445394 3.706353 32 H 12.418462 13.649743 13.823414 12.794208 11.477190 33 H 9.672358 11.022602 11.558442 10.847707 9.474450 34 H 8.876018 10.153562 10.533715 9.719280 8.379011 35 H 11.139917 12.165214 12.081480 10.955818 9.812433 36 H 6.239094 7.310877 7.300646 6.216237 4.919181 37 H 2.876553 4.206125 5.249324 5.291355 4.304986 38 H 1.079511 2.123703 3.374739 3.866763 3.399035 39 H 2.140393 1.079309 2.152000 3.402953 3.864959 40 H 3.866796 3.402908 2.152599 1.079469 2.140496 41 H 3.388404 3.864918 3.383682 2.138281 1.079316 42 H 8.243288 9.395864 9.515710 8.512732 7.226747 43 H 7.808994 9.068343 9.443185 8.649789 7.322126 31 32 33 34 35 31 C 0.000000 32 H 15.171609 0.000000 33 H 12.978279 4.150685 0.000000 34 H 11.917839 5.091970 3.539164 0.000000 35 H 13.287902 5.572760 6.933542 4.248403 0.000000 36 H 8.617058 6.585604 5.406793 4.494563 5.839795 37 H 6.579239 10.698516 7.401333 6.903969 10.028500 38 H 4.566020 12.453343 9.415591 8.784662 11.410793 39 H 2.665979 14.551100 11.750281 10.959144 13.125173 40 H 2.667158 13.103727 11.459293 10.238523 11.080119 41 H 4.580659 10.702255 9.023063 7.838897 8.960299 42 H 10.839756 4.573525 3.821393 4.556584 6.197678 43 H 10.821119 5.140534 2.775314 4.414563 7.187200 36 37 38 39 40 36 H 0.000000 37 H 5.518373 0.000000 38 H 6.587092 2.207044 0.000000 39 H 8.306113 4.646480 2.445441 0.000000 40 H 6.541407 6.311671 4.946186 4.293580 0.000000 41 H 4.117659 4.787461 4.288991 4.944224 2.469879 42 H 2.652781 7.008761 8.402054 10.318847 8.860139 43 H 3.401823 6.100036 7.745504 9.877491 9.190072 41 42 43 41 H 0.000000 42 H 6.504052 0.000000 43 H 6.822004 1.776764 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3363817 0.0583865 0.0558084 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5108514314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4756113992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.061876 -0.032665 0.021460 Rot= 0.999997 0.000610 -0.000290 -0.002487 Ang= 0.30 deg. B after Tr= 0.013824 -0.022109 0.012589 Rot= 1.000000 0.000708 -0.000436 -0.000513 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2883 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2903 1248. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1756.80118778 A.U. after 14 cycles NFock= 14 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 -0.000591092 -0.001221290 -0.001069009 2 9 0.000762910 0.001205588 0.000970000 3 9 0.000067902 -0.002359556 0.000854980 4 8 0.002147303 -0.001754341 -0.001415054 5 1 -0.002007644 0.000263350 -0.000559224 6 7 -0.000709704 0.001340338 0.001489739 7 7 -0.000657434 -0.001518840 -0.000795934 8 7 0.000344077 -0.000397722 0.003096906 9 7 -0.000224586 -0.000504870 0.000278706 10 7 0.000219357 0.000155695 -0.000770641 11 6 0.000907325 0.000538137 -0.002104844 12 6 0.000548865 0.000001994 -0.000770882 13 6 -0.000690351 0.000557655 -0.001842317 14 6 0.000514623 0.002328616 -0.000892493 15 6 0.000188143 -0.000422825 0.000975975 16 6 -0.000508512 0.000172759 0.000609398 17 6 -0.000764873 -0.000924324 -0.000947273 18 6 0.000187296 0.001111992 -0.000209192 19 6 -0.001052892 -0.003484066 -0.000616670 20 6 0.001812697 0.001642320 0.001206090 21 6 -0.000119001 0.001087332 0.000328824 22 6 0.000713080 0.001493280 0.000124577 23 6 0.000447204 0.000617714 0.002161402 24 6 -0.000710313 -0.000577008 -0.000589951 25 6 0.000139716 -0.000494544 -0.000296318 26 6 -0.000181622 0.001129416 0.000193924 27 6 0.000194674 0.000356329 -0.000913134 28 6 -0.000153067 0.000850617 0.000371548 29 6 0.000203946 -0.001296141 -0.000261956 30 6 -0.000037210 0.000072637 0.000242709 31 6 -0.000332983 -0.000560865 0.001254244 32 1 0.000052201 0.000167943 -0.000417094 33 1 -0.000349261 -0.000559682 0.000340454 34 1 0.000185782 -0.000279597 -0.000622756 35 1 -0.000083690 0.000103249 -0.000057914 36 1 -0.000142931 0.000654674 -0.000318729 37 1 -0.000085009 0.000006342 0.000432952 38 1 0.000158828 -0.000515671 -0.000227062 39 1 -0.000096235 -0.000033168 0.000444101 40 1 -0.000096216 0.000301152 0.000275168 41 1 0.000153786 -0.000088569 -0.000433745 42 1 -0.000167241 0.001220410 0.000015561 43 1 -0.000187845 -0.000386457 0.000464935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484066 RMS 0.000930300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005171691 RMS 0.000859556 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.06D-04 DEPred=-7.72D-04 R= 1.37D-01 Trust test= 1.37D-01 RLast= 2.20D-01 DXMaxT set to 1.99D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00911 0.01180 0.01204 0.01210 Eigenvalues --- 0.01445 0.01520 0.01623 0.01644 0.01695 Eigenvalues --- 0.01716 0.01805 0.01842 0.01873 0.01994 Eigenvalues --- 0.02091 0.02122 0.02124 0.02140 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02227 0.02256 Eigenvalues --- 0.02256 0.02259 0.02266 0.02280 0.02288 Eigenvalues --- 0.02347 0.02358 0.02499 0.02504 0.02553 Eigenvalues --- 0.02587 0.03182 0.04564 0.05506 0.06880 Eigenvalues --- 0.06979 0.07602 0.09252 0.11061 0.12652 Eigenvalues --- 0.15986 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16014 0.16130 Eigenvalues --- 0.16349 0.17143 0.19388 0.22004 0.22072 Eigenvalues --- 0.22190 0.22987 0.23462 0.23547 0.23704 Eigenvalues --- 0.23826 0.24102 0.24524 0.24884 0.24958 Eigenvalues --- 0.24966 0.24996 0.24998 0.24999 0.25338 Eigenvalues --- 0.26572 0.27431 0.28090 0.28427 0.34674 Eigenvalues --- 0.34893 0.35445 0.35495 0.35606 0.35792 Eigenvalues --- 0.35873 0.35891 0.35949 0.35958 0.36023 Eigenvalues --- 0.36271 0.36307 0.36339 0.36774 0.40017 Eigenvalues --- 0.40338 0.41295 0.42144 0.42781 0.42942 Eigenvalues --- 0.44088 0.44765 0.45487 0.46082 0.46289 Eigenvalues --- 0.46926 0.47278 0.47330 0.47696 0.48824 Eigenvalues --- 0.48884 0.51100 0.52167 0.52479 0.52840 Eigenvalues --- 0.54203 0.54441 0.54499 0.56251 0.57656 Eigenvalues --- 0.60176 0.63752 1.28831 RFO step: Lambda=-2.41575162D-04 EMin= 2.67966982D-03 Quartic linear search produced a step of -0.44839. Iteration 1 RMS(Cart)= 0.05127761 RMS(Int)= 0.00079931 Iteration 2 RMS(Cart)= 0.00177200 RMS(Int)= 0.00001736 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00001735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33325 0.00148 0.00542 -0.00183 0.00359 3.33684 R2 3.17245 0.00183 0.00905 -0.00447 0.00458 3.17703 R3 2.54956 -0.00168 -0.00535 0.00280 -0.00256 2.54700 R4 2.59484 -0.00063 -0.00938 0.00750 -0.00188 2.59296 R5 1.81959 0.00194 0.00204 0.00051 0.00256 1.82215 R6 2.65582 0.00156 0.00506 -0.00286 0.00221 2.65803 R7 2.56580 -0.00056 0.00008 -0.00074 -0.00065 2.56515 R8 2.49077 0.00012 -0.00118 0.00039 -0.00080 2.48997 R9 2.55203 0.00098 0.00199 -0.00120 0.00079 2.55281 R10 2.48885 0.00031 -0.00045 0.00063 0.00018 2.48904 R11 2.53883 0.00010 0.00129 -0.00049 0.00080 2.53963 R12 2.72133 -0.00073 -0.00165 0.00021 -0.00144 2.71990 R13 2.53013 0.00011 -0.00359 0.00331 -0.00029 2.52984 R14 2.52533 -0.00007 0.00396 -0.00335 0.00061 2.52594 R15 2.19054 -0.00070 -0.00021 -0.00017 -0.00038 2.19016 R16 2.03474 0.00045 0.00052 0.00014 0.00066 2.03540 R17 2.03188 0.00068 0.00077 0.00040 0.00116 2.03305 R18 2.92148 -0.00064 -0.00227 0.00089 -0.00138 2.92010 R19 2.04501 0.00110 0.00133 0.00053 0.00186 2.04687 R20 2.05481 0.00040 0.00069 0.00033 0.00102 2.05583 R21 2.95653 -0.00347 0.00131 -0.00769 -0.00639 2.95014 R22 2.77415 0.00176 -0.00063 0.00328 0.00265 2.77681 R23 2.63396 0.00051 -0.00032 0.00111 0.00082 2.63478 R24 2.63006 -0.00303 -0.00028 -0.00295 -0.00325 2.62681 R25 2.61200 0.00051 0.00083 -0.00007 0.00081 2.61281 R26 2.03829 0.00027 0.00051 0.00005 0.00056 2.03885 R27 2.63214 -0.00004 0.00346 -0.00348 -0.00001 2.63213 R28 2.61211 -0.00094 -0.00858 0.00617 -0.00244 2.60967 R29 2.05098 0.00014 -0.00053 0.00070 0.00016 2.05115 R30 2.57959 -0.00042 -0.00466 0.00360 -0.00110 2.57849 R31 2.60605 0.00123 0.00321 -0.00132 0.00189 2.60794 R32 2.04155 0.00061 0.00031 0.00035 0.00066 2.04221 R33 2.64673 -0.00093 -0.00654 0.00439 -0.00215 2.64459 R34 2.03517 0.00025 0.00005 0.00043 0.00048 2.03565 R35 2.77403 -0.00020 0.00022 -0.00049 -0.00026 2.77376 R36 2.64107 -0.00039 -0.00015 -0.00042 -0.00057 2.64050 R37 2.64166 -0.00022 0.00034 -0.00080 -0.00045 2.64121 R38 2.61241 0.00002 -0.00072 0.00083 0.00011 2.61251 R39 2.03998 0.00056 0.00088 0.00024 0.00112 2.04110 R40 2.64096 -0.00024 0.00043 -0.00084 -0.00041 2.64055 R41 2.03960 0.00037 0.00059 0.00017 0.00076 2.04036 R42 2.64223 -0.00019 -0.00014 -0.00020 -0.00034 2.64189 R43 2.69822 0.00032 -0.00025 0.00082 0.00056 2.69878 R44 2.61047 0.00028 -0.00020 0.00071 0.00052 2.61099 R45 2.03990 0.00035 0.00065 0.00005 0.00070 2.04060 R46 2.03961 0.00030 0.00028 0.00035 0.00063 2.04025 A1 1.55359 0.00016 -0.00163 0.00239 0.00075 1.55434 A2 1.91389 -0.00114 -0.00507 -0.00062 -0.00569 1.90819 A3 1.78440 0.00148 0.00342 -0.00122 0.00220 1.78661 A4 1.78007 0.00153 0.00387 -0.00123 0.00262 1.78269 A5 1.91937 -0.00117 -0.00300 0.00082 -0.00216 1.91721 A6 2.10574 0.00115 -0.00004 0.00110 0.00110 2.10684 A7 2.25126 0.00000 0.00173 -0.00133 0.00044 2.25171 A8 1.95558 0.00091 0.00011 0.00221 0.00232 1.95790 A9 2.01581 -0.00173 -0.00415 0.00140 -0.00276 2.01305 A10 2.14842 0.00079 0.00176 -0.00060 0.00114 2.14957 A11 2.11889 0.00094 0.00241 -0.00073 0.00167 2.12056 A12 1.92499 -0.00011 -0.00017 0.00027 0.00009 1.92508 A13 2.21945 0.00012 0.00056 -0.00078 -0.00022 2.21923 A14 2.13871 -0.00001 -0.00038 0.00055 0.00017 2.13887 A15 1.93203 0.00023 0.00069 0.00016 0.00085 1.93288 A16 1.87582 0.00033 0.00241 0.00013 0.00254 1.87837 A17 1.91777 -0.00016 -0.00007 -0.00141 -0.00148 1.91629 A18 1.93011 -0.00021 -0.00065 0.00006 -0.00058 1.92953 A19 1.88915 -0.00046 -0.00235 -0.00076 -0.00312 1.88603 A20 1.91920 0.00028 -0.00001 0.00184 0.00183 1.92103 A21 1.83059 -0.00029 -0.00021 0.00180 0.00163 1.83222 A22 1.95184 -0.00008 -0.00378 0.00188 -0.00188 1.94996 A23 1.95584 0.00163 0.00345 0.00413 0.00760 1.96345 A24 1.92166 0.00013 -0.00382 -0.00020 -0.00402 1.91764 A25 1.95576 -0.00018 0.00592 -0.00516 0.00075 1.95651 A26 1.85029 -0.00117 -0.00171 -0.00247 -0.00421 1.84609 A27 2.08397 0.00391 0.00254 0.00446 0.00701 2.09099 A28 2.13264 -0.00517 -0.00837 -0.00179 -0.01015 2.12248 A29 2.06378 0.00126 0.00517 -0.00240 0.00280 2.06658 A30 2.06897 -0.00076 0.00318 -0.00366 -0.00038 2.06859 A31 2.13641 0.00073 -0.00218 0.00350 0.00131 2.13772 A32 2.07667 0.00001 -0.00156 0.00027 -0.00131 2.07536 A33 2.06139 0.00060 0.00235 -0.00074 0.00158 2.06296 A34 2.09086 -0.00038 0.00062 -0.00177 -0.00118 2.08969 A35 2.12956 -0.00022 -0.00295 0.00239 -0.00050 2.12907 A36 2.08006 -0.00069 -0.01144 0.00817 -0.00328 2.07678 A37 2.05887 0.00040 0.00652 -0.00470 0.00183 2.06070 A38 2.14307 0.00029 0.00468 -0.00340 0.00129 2.14436 A39 2.06814 0.00142 0.02424 -0.01719 0.00695 2.07509 A40 2.04631 -0.00262 0.00618 -0.00944 -0.00323 2.04308 A41 2.08509 0.00363 0.01259 -0.00381 0.00881 2.09390 A42 2.15054 -0.00100 -0.01886 0.01328 -0.00564 2.14490 A43 2.22496 0.00248 0.00285 0.00227 0.00512 2.23008 A44 2.04435 -0.00157 0.00015 -0.00331 -0.00316 2.04118 A45 2.01381 -0.00091 -0.00301 0.00103 -0.00198 2.01183 A46 1.96983 -0.00104 0.00010 -0.00272 -0.00263 1.96720 A47 2.19010 0.00171 0.00043 0.00295 0.00338 2.19348 A48 2.12173 -0.00067 -0.00049 -0.00007 -0.00057 2.12116 A49 1.95194 -0.00042 -0.00114 -0.00023 -0.00138 1.95056 A50 2.09816 0.00058 0.00090 0.00124 0.00215 2.10031 A51 2.23309 -0.00015 0.00019 -0.00100 -0.00081 2.23228 A52 1.99373 0.00040 0.00258 -0.00156 0.00101 1.99473 A53 2.10023 -0.00030 -0.00322 0.00209 -0.00113 2.09910 A54 2.18910 -0.00010 0.00069 -0.00049 0.00020 2.18930 A55 2.11909 0.00035 0.00052 0.00084 0.00136 2.12045 A56 2.08003 -0.00004 0.00077 -0.00098 -0.00021 2.07982 A57 2.08407 -0.00031 -0.00129 0.00014 -0.00115 2.08291 A58 2.10304 0.00026 0.00090 -0.00007 0.00083 2.10387 A59 2.10829 -0.00032 -0.00145 0.00014 -0.00132 2.10698 A60 2.07184 0.00005 0.00055 -0.00007 0.00048 2.07232 A61 2.08747 0.00031 0.00080 0.00014 0.00094 2.08840 A62 2.09951 0.00011 0.00048 0.00037 0.00084 2.10036 A63 2.09620 -0.00042 -0.00127 -0.00051 -0.00178 2.09442 A64 2.10085 -0.00067 -0.00188 -0.00028 -0.00216 2.09869 A65 2.09088 0.00004 0.00045 -0.00006 0.00039 2.09127 A66 2.09146 0.00062 0.00143 0.00034 0.00177 2.09323 A67 2.08622 0.00047 0.00134 0.00030 0.00163 2.08785 A68 2.09597 -0.00047 -0.00146 -0.00050 -0.00196 2.09402 A69 2.10100 0.00001 0.00012 0.00021 0.00033 2.10132 A70 2.10474 -0.00006 0.00014 -0.00023 -0.00009 2.10465 A71 2.08092 -0.00034 -0.00175 0.00004 -0.00171 2.07921 A72 2.09753 0.00040 0.00162 0.00019 0.00180 2.09933 A73 3.13093 0.00091 0.00583 0.02045 0.02628 3.15722 A74 3.14059 0.00005 0.00041 0.00104 0.00146 3.14205 D1 0.00657 -0.00046 -0.00690 -0.00573 -0.01263 -0.00606 D2 3.08940 -0.00035 -0.00623 -0.00276 -0.00898 3.08041 D3 -0.01155 0.00049 0.00708 0.00609 0.01319 0.00163 D4 3.13106 0.00015 0.00027 0.00383 0.00411 3.13516 D5 -2.87891 0.00049 0.00182 0.01101 0.01284 -2.86607 D6 -0.79648 0.00042 -0.00484 0.01286 0.00802 -0.78846 D7 1.27843 -0.00002 -0.00727 0.01381 0.00653 1.28496 D8 0.00851 -0.00039 -0.00290 -0.00456 -0.00747 0.00104 D9 3.13825 -0.00002 -0.00096 0.00125 0.00029 3.13854 D10 -0.01469 0.00023 0.00103 0.00296 0.00399 -0.01070 D11 3.13661 -0.00007 -0.00175 -0.00081 -0.00255 3.13405 D12 -0.01040 -0.00018 -0.00255 -0.00199 -0.00454 -0.01494 D13 -3.03763 -0.00005 0.00727 -0.00683 0.00048 -3.03715 D14 0.00107 0.00036 0.00343 0.00412 0.00756 0.00863 D15 -3.12890 -0.00000 0.00154 -0.00158 -0.00005 -3.12894 D16 0.01672 -0.00006 0.00093 -0.00068 0.00025 0.01698 D17 -3.13404 0.00023 0.00356 0.00287 0.00644 -3.12760 D18 3.03168 -0.00012 -0.01018 0.00491 -0.00527 3.02641 D19 -0.11909 0.00017 -0.00755 0.00846 0.00092 -0.11817 D20 1.75678 0.00016 -0.00731 0.00735 0.00004 1.75683 D21 -0.35273 0.00008 -0.00846 0.00709 -0.00135 -0.35409 D22 -2.44073 -0.00037 -0.00985 0.00560 -0.00424 -2.44497 D23 -1.24639 0.00038 0.00502 0.00128 0.00629 -1.24009 D24 2.92728 0.00030 0.00388 0.00103 0.00490 2.93218 D25 0.83928 -0.00015 0.00249 -0.00047 0.00201 0.84130 D26 0.00058 0.00030 0.00469 0.00369 0.00837 0.00895 D27 -3.08485 0.00010 0.00401 0.00073 0.00474 -3.08011 D28 -0.00966 0.00007 0.00079 0.00105 0.00184 -0.00782 D29 -3.13441 -0.00014 -0.00335 -0.00102 -0.00438 -3.13879 D30 1.26623 -0.00124 -0.03001 -0.04450 -0.07451 1.19172 D31 -0.83633 -0.00104 -0.02346 -0.04767 -0.07112 -0.90745 D32 -2.89106 0.00045 -0.02251 -0.04123 -0.06375 -2.95481 D33 -2.93996 -0.00082 -0.02698 -0.04419 -0.07117 -3.01113 D34 1.24066 -0.00062 -0.02043 -0.04736 -0.06778 1.17288 D35 -0.81407 0.00088 -0.01949 -0.04092 -0.06041 -0.87448 D36 -0.83657 -0.00089 -0.02885 -0.04238 -0.07123 -0.90780 D37 -2.93913 -0.00068 -0.02230 -0.04555 -0.06784 -3.00697 D38 1.28933 0.00081 -0.02135 -0.03911 -0.06047 1.22886 D39 -0.05380 0.00037 0.00435 0.00355 0.00789 -0.04591 D40 -3.11362 0.00036 0.01272 -0.00024 0.01250 -3.10112 D41 1.97405 0.00004 -0.00049 0.00678 0.00627 1.98032 D42 -1.08577 0.00003 0.00787 0.00299 0.01087 -1.07489 D43 -2.19022 -0.00082 0.00346 -0.00103 0.00242 -2.18780 D44 1.03314 -0.00083 0.01183 -0.00482 0.00703 1.04017 D45 0.08714 0.00028 0.00636 -0.00009 0.00626 0.09340 D46 -3.04094 0.00029 0.00737 0.00074 0.00810 -3.03284 D47 -1.96534 -0.00032 0.00022 -0.00168 -0.00146 -1.96679 D48 1.18976 -0.00031 0.00122 -0.00085 0.00039 1.19015 D49 2.22102 0.00037 0.00262 0.00305 0.00567 2.22669 D50 -0.90707 0.00038 0.00362 0.00389 0.00751 -0.89956 D51 -3.09016 0.00028 0.00561 -0.00111 0.00448 -3.08568 D52 -0.00025 -0.00005 -0.00486 0.00136 -0.00352 -0.00377 D53 -0.02712 -0.00002 -0.00320 0.00255 -0.00060 -0.02772 D54 3.06279 -0.00035 -0.01367 0.00502 -0.00860 3.05419 D55 0.05577 -0.00019 -0.00198 -0.00061 -0.00258 0.05320 D56 -3.13993 0.00009 -0.00342 -0.00010 -0.00350 3.13976 D57 -3.00495 -0.00032 0.00643 -0.00467 0.00177 -3.00318 D58 0.08253 -0.00004 0.00499 -0.00416 0.00084 0.08338 D59 3.13630 -0.00002 -0.00314 0.00520 0.00209 3.13840 D60 -0.06173 0.00002 -0.00262 0.00269 0.00010 -0.06163 D61 0.04458 0.00028 0.00700 0.00271 0.00973 0.05431 D62 3.12974 0.00031 0.00752 0.00020 0.00773 3.13748 D63 -3.10001 -0.00003 0.00532 -0.00774 -0.00238 -3.10239 D64 0.09259 0.00004 0.01000 -0.00912 0.00089 0.09348 D65 0.09894 -0.00010 0.00475 -0.00522 -0.00044 0.09850 D66 -2.99163 -0.00003 0.00942 -0.00660 0.00283 -2.98881 D67 -0.04405 0.00004 -0.00247 0.00327 0.00081 -0.04324 D68 3.04394 -0.00003 -0.00735 0.00471 -0.00262 3.04132 D69 3.04022 0.00013 -0.00397 0.00166 -0.00231 3.03792 D70 -0.04612 0.00003 -0.00226 0.00129 -0.00098 -0.04710 D71 0.09876 -0.00009 -0.00197 -0.00083 -0.00280 0.09596 D72 -3.10639 0.00002 -0.00122 0.00232 0.00110 -3.10529 D73 -3.05614 -0.00011 -0.00294 -0.00168 -0.00462 -3.06076 D74 0.02190 0.00000 -0.00219 0.00146 -0.00073 0.02117 D75 0.01480 -0.00044 -0.00618 -0.00552 -0.01169 0.00311 D76 3.13856 -0.00022 -0.00181 -0.00329 -0.00512 3.13344 D77 -3.12790 -0.00007 0.00128 -0.00305 -0.00176 -3.12966 D78 -0.00415 0.00015 0.00565 -0.00082 0.00482 0.00067 D79 -3.06541 0.00011 0.00615 -0.00276 0.00339 -3.06202 D80 0.07751 0.00007 0.00526 -0.00300 0.00226 0.07978 D81 0.09503 -0.00013 0.00151 -0.00508 -0.00357 0.09146 D82 -3.04524 -0.00016 0.00062 -0.00531 -0.00470 -3.04993 D83 -3.13815 -0.00002 -0.00036 -0.00012 -0.00049 -3.13863 D84 0.00913 0.00000 0.00051 -0.00035 0.00017 0.00929 D85 0.00212 0.00002 0.00053 0.00012 0.00064 0.00276 D86 -3.13380 0.00004 0.00140 -0.00011 0.00130 -3.13250 D87 3.13846 0.00002 0.00045 0.00001 0.00047 3.13892 D88 -0.00108 0.00001 -0.00013 0.00023 0.00010 -0.00098 D89 -0.00184 -0.00002 -0.00042 -0.00022 -0.00064 -0.00247 D90 -3.14138 -0.00003 -0.00100 -0.00000 -0.00101 3.14080 D91 -0.00092 -0.00001 -0.00025 0.00008 -0.00017 -0.00109 D92 -3.14084 0.00001 0.00024 -0.00002 0.00021 -3.14063 D93 3.13511 -0.00003 -0.00111 0.00030 -0.00082 3.13430 D94 -0.00481 -0.00001 -0.00063 0.00020 -0.00043 -0.00524 D95 -0.00058 -0.00001 -0.00016 -0.00016 -0.00032 -0.00090 D96 3.14142 0.00000 0.00014 -0.00003 0.00011 3.14153 D97 3.13935 -0.00002 -0.00063 -0.00007 -0.00070 3.13865 D98 -0.00184 -0.00001 -0.00034 0.00007 -0.00027 -0.00211 D99 0.00086 0.00001 0.00027 0.00006 0.00033 0.00118 D100 3.14137 0.00001 0.00034 0.00013 0.00046 -3.14136 D101 -3.14115 -0.00000 -0.00003 -0.00007 -0.00010 -3.14125 D102 -0.00064 0.00000 0.00004 -0.00001 0.00003 -0.00061 D103 0.00036 0.00000 0.00002 0.00013 0.00015 0.00052 D104 3.13988 0.00002 0.00061 -0.00009 0.00052 3.14041 D105 -3.14015 -0.00000 -0.00005 0.00007 0.00002 -3.14012 D106 -0.00063 0.00001 0.00054 -0.00015 0.00039 -0.00023 Item Value Threshold Converged? Maximum Force 0.005172 0.000002 NO RMS Force 0.000860 0.000001 NO Maximum Displacement 0.311848 0.000006 NO RMS Displacement 0.051363 0.000004 NO Predicted change in Energy=-3.314414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.238799 5.337585 7.760199 2 9 0 -0.249593 7.384278 1.478282 3 9 0 3.053164 10.102735 4.820723 4 8 0 2.782410 5.899785 5.075149 5 1 0 1.838765 5.707074 5.028757 6 7 0 4.874932 6.204718 1.523196 7 7 0 4.821345 8.222091 2.540624 8 7 0 4.717696 7.226188 3.447455 9 7 0 1.913206 7.709281 8.762538 10 7 0 -0.161295 9.191879 15.902359 11 6 0 4.919066 7.556538 1.408216 12 6 0 4.738955 6.036384 2.822940 13 6 0 4.459817 7.517644 4.833153 14 6 0 2.969413 7.290490 5.172106 15 6 0 2.070466 8.066460 4.158720 16 6 0 1.261575 7.361194 3.268623 17 6 0 0.527251 8.072785 2.337982 18 6 0 0.518235 9.465409 2.313753 19 6 0 1.354757 10.155134 3.169098 20 6 0 2.126472 9.450859 4.046736 21 6 0 2.618377 7.813817 6.499549 22 6 0 2.248335 7.097748 7.619767 23 6 0 1.788776 5.496392 9.372258 24 6 0 1.660611 6.839125 9.745244 25 6 0 1.272333 7.319170 11.076885 26 6 0 1.093871 6.438480 12.146912 27 6 0 0.724535 6.911738 13.392253 28 6 0 0.529759 8.282465 13.581116 29 6 0 0.708072 9.172204 12.517606 30 6 0 1.076938 8.688564 11.277019 31 6 0 0.148124 8.775156 14.866095 32 1 0 5.029792 8.064279 0.464789 33 1 0 4.656331 5.103348 3.352143 34 1 0 1.229478 6.283027 3.244457 35 1 0 -0.188093 9.960188 1.654639 36 1 0 2.635613 8.887286 6.623098 37 1 0 1.628252 4.622292 9.981016 38 1 0 1.247109 5.376946 12.019306 39 1 0 0.588394 6.228397 14.217049 40 1 0 0.556609 10.230672 12.668451 41 1 0 1.216476 9.366042 10.448044 42 1 0 4.736512 8.550150 5.008082 43 1 0 5.053362 6.860009 5.464611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059995 0.000000 3 F 5.657771 5.428639 0.000000 4 O 2.796619 4.932972 4.219341 0.000000 5 H 2.785198 4.447485 4.565072 0.964239 0.000000 6 N 6.826517 5.258719 5.420984 4.133764 4.664217 7 N 6.498760 5.248324 3.444146 3.996771 4.627299 8 N 5.320857 5.345708 3.595978 2.855533 3.618904 9 N 2.595311 7.605505 4.750372 4.198408 4.237393 10 N 9.322596 14.537166 11.574327 11.693235 11.592209 11 C 7.242602 5.172003 4.648647 4.555934 5.100695 12 C 5.578138 5.339525 4.834071 2.986498 3.658575 13 C 4.272375 5.783726 2.943047 2.343016 3.191605 14 C 3.323531 4.900523 2.835350 1.406567 1.950927 15 C 4.521698 3.610095 2.355920 2.457883 2.525342 16 C 5.022372 2.342964 3.624204 2.777084 2.483411 17 C 6.309608 1.347817 4.082271 4.159298 3.815354 18 C 7.047202 2.370375 3.621733 5.046333 4.820801 19 C 6.713309 3.620834 2.369640 4.876394 4.845392 20 C 5.542693 4.063667 1.372136 3.754732 3.881116 21 C 2.804469 5.798524 2.871697 2.391515 2.685031 22 C 1.765782 6.636232 4.184776 2.862766 2.969015 23 C 1.681212 8.368627 6.597996 4.428903 4.348895 24 C 2.555254 8.502277 6.069700 4.893933 4.853712 25 C 3.982605 9.718728 7.075250 6.349474 6.284867 26 C 4.665413 10.794401 8.422508 7.290486 7.194300 27 C 6.040776 11.963064 9.438013 8.627462 8.522956 28 C 6.743604 12.161115 9.296528 9.116088 9.027124 29 C 6.299233 11.224102 8.099836 8.390576 8.328772 30 C 4.994697 9.973770 6.898486 7.010643 6.964944 31 C 8.165878 13.465743 10.540930 10.538967 10.442442 32 H 8.273302 5.418622 5.199666 5.566972 6.047220 33 H 5.032921 5.725564 5.451673 2.667328 3.333796 34 H 4.722766 2.553386 4.516704 2.431030 1.971466 35 H 8.033438 2.582672 4.533228 6.083638 5.794981 36 H 3.748445 6.087082 2.213645 3.367916 3.645632 37 H 2.411730 9.135171 7.661218 5.199192 5.074046 38 H 4.373213 10.834329 8.798552 7.131047 7.023305 39 H 6.723711 12.818520 10.458323 9.407232 9.287621 40 H 7.131830 11.574619 8.236261 9.020477 8.970607 41 H 4.949557 9.302331 5.965138 6.582939 6.568406 42 H 4.912565 6.219323 2.297670 3.293546 4.059611 43 H 3.938181 6.654848 3.864021 2.496184 3.442799 6 7 8 9 10 6 N 0.000000 7 N 2.260050 0.000000 8 N 2.184239 1.350891 0.000000 9 N 7.965150 6.887123 6.028985 0.000000 10 N 15.525690 14.293465 13.520101 7.581470 0.000000 11 C 1.357419 1.317141 2.075615 7.946357 15.445537 12 C 1.317635 2.205404 1.343914 6.786919 14.319245 13 C 3.584956 2.425414 1.439307 4.686366 12.111361 14 C 4.257282 3.349960 2.456634 3.765921 11.338207 15 C 4.275172 3.195275 2.867016 4.620331 12.006681 16 C 4.176159 3.734044 3.463378 5.543365 12.844736 17 C 4.801654 4.301465 4.416728 6.582395 13.627868 18 C 5.498900 4.484870 4.892327 6.827647 13.608335 19 C 5.541336 4.018564 4.468284 6.130305 12.859324 20 C 4.945676 3.322737 3.467382 5.031637 12.077117 21 C 5.696080 4.548938 3.750697 2.372618 9.901437 22 C 6.698111 5.803638 4.849992 1.338735 8.876544 23 C 8.463679 7.955950 6.831842 2.298721 7.752523 24 C 8.850785 7.988077 7.011258 1.336670 6.838484 25 C 10.271013 9.288622 8.371821 2.432921 5.370989 26 C 11.278936 10.457347 9.456910 3.706782 4.822865 27 C 12.593656 11.672991 10.721157 4.845954 3.504907 28 C 12.984259 11.845413 11.015699 5.045905 2.587037 29 C 12.126242 10.833369 10.106023 4.206307 3.494673 30 C 10.757849 9.516448 8.757610 2.825058 4.814594 31 C 14.386897 13.193259 12.396194 6.442438 1.158983 32 H 2.145268 2.092235 3.113856 8.870839 16.325974 33 H 2.146124 3.226817 2.125864 6.602121 14.051104 34 H 4.032146 4.142083 3.619175 5.740287 13.062088 35 H 6.305161 5.375910 5.895397 7.746242 14.268446 36 H 6.182210 4.678301 4.144758 2.546914 9.696399 37 H 9.196724 8.860803 7.681951 3.330975 7.690637 38 H 11.136186 10.522140 9.430870 4.060790 5.622759 39 H 13.398092 12.579013 11.577170 5.805155 3.490635 40 H 12.612412 11.171180 10.553120 4.842925 3.471690 41 H 10.150427 8.765329 8.114540 2.463984 5.628334 42 H 4.202932 2.490616 2.046651 4.772218 11.961840 43 H 3.999500 3.234007 2.077421 4.632296 11.898607 11 12 13 14 15 11 C 0.000000 12 C 2.084407 0.000000 13 C 3.455809 2.512569 0.000000 14 C 4.247211 3.197286 1.545249 0.000000 15 C 3.992469 3.609203 2.542648 1.561149 0.000000 16 C 4.108104 3.747789 3.563844 2.558312 1.394266 17 C 4.518741 4.703250 4.690324 3.822094 2.386763 18 C 4.881711 5.461864 5.067271 4.348417 2.787541 19 C 4.749495 5.341977 4.400776 3.850369 2.419535 20 C 4.283552 4.470053 3.130538 2.577635 1.390049 21 C 5.592945 4.601475 2.501099 1.469423 2.417337 22 C 6.776921 5.508105 3.582204 2.558934 3.598457 23 C 8.801641 7.203382 5.641223 4.717411 5.819415 24 C 8.979880 7.618325 5.694259 4.778104 5.734421 25 C 10.336256 9.043816 7.013105 6.143885 7.004033 26 C 11.454334 10.019220 8.123131 7.272654 8.210681 27 C 12.713261 11.339849 9.358293 8.529580 9.402289 28 C 12.960420 11.768625 9.620664 8.811775 9.549973 29 C 11.990054 10.957551 8.709993 7.912704 8.541064 30 C 10.650667 9.587277 7.371454 6.542632 7.214174 31 C 14.330437 13.176273 10.992359 10.204769 10.901630 32 H 1.077086 3.123751 4.439176 5.196417 4.733153 33 H 3.141022 1.075843 2.839160 3.307800 4.014634 34 H 4.313545 3.543294 3.805696 2.785351 2.173423 35 H 5.649896 6.406010 6.137755 5.428601 3.867520 36 H 5.846370 5.195468 2.899576 2.183245 2.658253 37 H 9.640133 7.931846 6.549911 5.660708 6.779158 38 H 11.438056 9.859056 8.157505 7.315199 8.348666 39 H 13.586202 12.128055 10.232672 9.413197 10.331747 40 H 12.368304 11.489915 9.164467 8.406039 8.910169 41 H 9.934886 9.035302 6.742614 5.934326 6.478720 42 H 3.738934 3.330746 1.083156 2.176301 2.839572 43 H 4.117953 2.784894 1.087896 2.147956 3.472541 16 17 18 19 20 16 C 0.000000 17 C 1.382637 0.000000 18 C 2.427355 1.392864 0.000000 19 C 2.797264 2.389916 1.380980 0.000000 20 C 2.391695 2.715959 2.364290 1.364476 0.000000 21 C 3.533365 4.664603 4.965807 4.262676 2.989677 22 C 4.469402 5.640043 6.062413 5.473075 4.280015 23 C 6.403889 7.596729 8.196942 7.769906 6.641764 24 C 6.509870 7.594337 7.964260 7.371239 6.285791 25 C 7.808383 8.802926 9.053590 8.401344 7.395718 26 C 8.927684 9.960277 10.304595 9.720223 8.703651 27 C 10.147822 11.116827 11.370881 10.743821 9.785256 28 C 10.379393 11.245089 11.329296 10.611203 9.737507 29 C 9.440858 10.240418 10.209829 9.422258 8.593320 30 C 8.119754 8.977067 9.014199 8.244174 7.345721 31 C 11.736286 12.553512 12.576753 11.839765 11.019481 32 H 4.749239 4.876659 5.073064 5.019048 4.814791 33 H 4.077893 5.186075 6.101612 6.037750 5.077744 34 H 1.078915 2.125571 3.391110 3.874865 3.388717 35 H 3.385447 2.130954 1.085420 2.170709 3.367307 36 H 3.933121 4.844670 4.836111 3.895914 2.685979 37 H 7.258943 8.457782 9.136457 8.780055 7.666744 38 H 8.972843 10.075405 10.556730 10.058273 8.996217 39 H 11.027440 12.021553 12.335786 11.750055 10.778924 40 H 9.853307 10.553480 10.383009 9.533125 8.798100 41 H 7.454229 8.241398 8.164808 7.322898 6.466222 42 H 4.063806 5.007513 5.088316 4.170623 2.923657 43 H 4.410352 5.633145 6.106013 5.459570 4.158071 21 22 23 24 25 21 C 0.000000 22 C 1.380063 0.000000 23 C 3.783009 2.418008 0.000000 24 C 3.521630 2.220351 1.399455 0.000000 25 C 4.796719 3.599066 2.548526 1.467812 0.000000 26 C 6.009025 4.718312 3.011499 2.499944 1.397291 27 C 7.204842 5.973120 4.392740 3.765924 2.413920 28 C 7.398009 6.316228 5.202096 4.251584 2.783976 29 C 6.458443 5.537563 4.957088 3.746542 2.414084 30 C 5.095629 4.156725 3.784810 2.471323 1.397667 31 C 8.776412 7.728768 6.604867 5.679696 4.212107 32 H 6.503536 7.737208 9.820450 9.948831 11.282299 33 H 4.626668 5.290433 6.679756 7.270419 8.719688 34 H 3.855902 4.565651 6.203350 6.538757 7.900782 35 H 5.996360 7.050709 9.132094 8.866602 9.893763 36 H 1.080692 2.084653 4.446704 3.859195 4.914646 37 H 4.825640 3.476764 1.077221 2.229570 2.932705 38 H 6.187604 4.829033 2.704539 2.735016 2.158942 39 H 8.135981 6.858229 5.044674 4.638930 3.393845 40 H 6.938835 6.177894 5.898858 4.611568 3.394435 41 H 4.468259 3.769488 4.056973 2.660168 2.142019 42 H 2.693168 3.888623 6.087743 5.901650 7.095507 43 H 2.812471 3.545333 5.271307 5.462144 6.782671 26 27 28 29 30 26 C 0.000000 27 C 1.382482 0.000000 28 C 2.403215 1.397318 0.000000 29 C 2.785588 2.423836 1.398029 0.000000 30 C 2.412442 2.784871 2.402745 1.381675 0.000000 31 C 3.707890 2.444747 1.428132 2.446750 3.708323 32 H 12.434094 13.674169 13.868523 12.852049 11.529055 33 H 9.582362 10.933119 11.478992 10.777293 9.405822 34 H 8.904845 10.179784 10.551486 9.726792 8.386413 35 H 11.141529 12.161312 12.065278 10.928315 9.788132 36 H 6.235875 7.305919 7.294823 6.208206 4.912020 37 H 2.876666 4.206519 5.250168 5.289869 4.303271 38 H 1.080102 2.124536 3.375778 3.865598 3.398053 39 H 2.141286 1.079712 2.151056 3.401239 3.864566 40 H 3.865407 3.401089 2.151555 1.079838 2.141243 41 H 3.387005 3.864450 3.385537 2.139891 1.079652 42 H 8.287996 9.437938 9.553289 8.544486 7.260249 43 H 7.778714 9.032658 9.400213 8.600728 7.275963 31 32 33 34 35 31 C 0.000000 32 H 15.222800 0.000000 33 H 12.898728 4.152517 0.000000 34 H 11.934927 5.034063 3.625818 0.000000 35 H 13.268757 5.677723 7.066742 4.249534 0.000000 36 H 8.610875 6.658394 5.394500 4.491613 5.814638 37 H 6.580353 10.675970 7.303605 6.949697 10.055884 38 H 4.567254 12.451398 9.317584 8.821523 11.423320 39 H 2.664785 14.567811 11.655901 10.991439 13.127960 40 H 2.667400 13.176950 11.396963 10.239547 11.042274 41 H 4.583633 10.765749 8.964093 7.835611 8.924673 42 H 10.875861 4.578602 3.824788 4.533155 6.122541 43 H 10.775761 5.142864 2.775971 4.459157 7.183303 36 37 38 39 40 36 H 0.000000 37 H 5.520921 0.000000 38 H 6.585552 2.206671 0.000000 39 H 8.302342 4.648102 2.447232 0.000000 40 H 6.532476 6.310678 4.945386 4.291546 0.000000 41 H 4.107720 4.784437 4.287504 4.944158 2.472493 42 H 2.671276 7.058288 8.449996 10.363517 8.886901 43 H 3.361168 6.093987 7.723410 9.845813 9.136601 41 42 43 41 H 0.000000 42 H 6.530660 0.000000 43 H 6.770265 1.779153 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3324016 0.0585766 0.0557160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.3605761005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.3254282572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.062745 0.034027 -0.019588 Rot= 0.999997 -0.000660 0.000105 0.002278 Ang= -0.27 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3304 2628. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2800 111. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80144859 A.U. after 12 cycles NFock= 12 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 0.000340705 -0.000618454 -0.000883186 2 9 0.000517297 0.000578648 0.000480850 3 9 -0.000360565 0.000022326 0.000618218 4 8 0.000332047 -0.000597201 0.000800249 5 1 -0.000509646 0.000075174 -0.000029205 6 7 0.000254923 0.000555548 0.000819126 7 7 0.000275530 -0.000534456 -0.000479453 8 7 -0.000759221 -0.000015705 0.001432559 9 7 0.000037238 -0.000047563 0.000194437 10 7 0.000043493 -0.000663186 0.000020143 11 6 -0.000321132 0.000492761 -0.000930595 12 6 0.000132458 -0.000421549 -0.000607163 13 6 0.000357022 -0.000463738 -0.000216209 14 6 0.000522658 0.001361234 -0.001237139 15 6 -0.000000328 -0.001142380 0.000151067 16 6 -0.000107702 0.000244123 0.000379495 17 6 -0.000515889 -0.000694670 -0.000274486 18 6 0.000082054 0.000787706 0.000085156 19 6 -0.000161918 -0.001424164 -0.000191858 20 6 0.000287954 0.000992452 -0.000341542 21 6 -0.000238064 0.000197297 0.000411608 22 6 -0.000231283 0.000620734 0.000128281 23 6 -0.000228607 0.000310333 0.000555898 24 6 0.000168127 -0.000150330 -0.000545195 25 6 0.000090190 -0.000303900 -0.000065826 26 6 -0.000115723 0.000300534 0.000201676 27 6 0.000154697 -0.000017462 -0.000601687 28 6 -0.000096129 -0.000479913 0.000533551 29 6 0.000080307 -0.000311780 -0.000192750 30 6 -0.000102896 0.000284271 0.000302381 31 6 -0.000025228 0.001314297 -0.000256006 32 1 0.000059735 0.000062875 -0.000124811 33 1 -0.000024427 -0.000040725 -0.000013287 34 1 0.000050485 -0.000114627 -0.000325451 35 1 0.000026203 0.000043785 -0.000011649 36 1 -0.000006282 0.000176772 -0.000053159 37 1 -0.000055591 0.000033423 0.000081902 38 1 0.000042546 -0.000156057 -0.000065287 39 1 -0.000020582 -0.000035789 0.000112168 40 1 -0.000031938 0.000115763 0.000084335 41 1 0.000046010 -0.000041772 -0.000090344 42 1 -0.000131383 -0.000138200 0.000072569 43 1 0.000142857 -0.000156433 0.000070620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432559 RMS 0.000449061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361150 RMS 0.000271226 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.61D-04 DEPred=-3.31D-04 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 3.3433D-01 6.3747D-01 Trust test= 7.87D-01 RLast= 2.12D-01 DXMaxT set to 3.34D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00319 0.00912 0.01177 0.01204 0.01217 Eigenvalues --- 0.01433 0.01477 0.01605 0.01634 0.01716 Eigenvalues --- 0.01752 0.01840 0.01873 0.01976 0.02090 Eigenvalues --- 0.02109 0.02122 0.02125 0.02179 0.02184 Eigenvalues --- 0.02192 0.02218 0.02225 0.02226 0.02256 Eigenvalues --- 0.02257 0.02259 0.02271 0.02285 0.02301 Eigenvalues --- 0.02347 0.02358 0.02500 0.02515 0.02556 Eigenvalues --- 0.02605 0.03861 0.04777 0.05519 0.06872 Eigenvalues --- 0.06989 0.08140 0.09238 0.11942 0.12676 Eigenvalues --- 0.15984 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16010 0.16146 Eigenvalues --- 0.16248 0.17101 0.19334 0.22003 0.22069 Eigenvalues --- 0.22607 0.22972 0.23448 0.23524 0.23709 Eigenvalues --- 0.23814 0.23983 0.24521 0.24880 0.24954 Eigenvalues --- 0.24961 0.24995 0.24999 0.24999 0.26081 Eigenvalues --- 0.26607 0.27357 0.27984 0.28343 0.34742 Eigenvalues --- 0.34927 0.35329 0.35447 0.35564 0.35792 Eigenvalues --- 0.35874 0.35895 0.35947 0.35959 0.36025 Eigenvalues --- 0.36096 0.36297 0.36308 0.36418 0.38993 Eigenvalues --- 0.40126 0.41281 0.42149 0.42923 0.42951 Eigenvalues --- 0.44077 0.44712 0.45201 0.46086 0.46286 Eigenvalues --- 0.47042 0.47136 0.47287 0.47344 0.48835 Eigenvalues --- 0.49093 0.49798 0.52008 0.52296 0.52846 Eigenvalues --- 0.53987 0.54265 0.54571 0.56332 0.57416 Eigenvalues --- 0.60173 0.63692 1.28790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.31054334D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.77808 0.22192 Iteration 1 RMS(Cart)= 0.01442309 RMS(Int)= 0.00010018 Iteration 2 RMS(Cart)= 0.00013918 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33684 0.00042 -0.00080 0.00267 0.00188 3.33872 R2 3.17703 0.00058 -0.00102 0.00311 0.00210 3.17913 R3 2.54700 -0.00090 0.00057 -0.00212 -0.00155 2.54545 R4 2.59296 0.00012 0.00042 -0.00082 -0.00041 2.59255 R5 1.82215 0.00048 -0.00057 0.00169 0.00113 1.82327 R6 2.65803 0.00049 -0.00049 0.00184 0.00135 2.65938 R7 2.56515 -0.00012 0.00014 -0.00043 -0.00028 2.56486 R8 2.48997 -0.00000 0.00018 -0.00024 -0.00006 2.48991 R9 2.55281 0.00068 -0.00017 0.00126 0.00108 2.55390 R10 2.48904 -0.00012 -0.00004 -0.00004 -0.00008 2.48896 R11 2.53963 0.00033 -0.00018 0.00064 0.00046 2.54009 R12 2.71990 -0.00019 0.00032 -0.00091 -0.00059 2.71931 R13 2.52984 -0.00028 0.00006 -0.00053 -0.00047 2.52937 R14 2.52594 -0.00039 -0.00014 -0.00008 -0.00021 2.52573 R15 2.19016 -0.00023 0.00008 -0.00026 -0.00018 2.18998 R16 2.03540 0.00014 -0.00015 0.00055 0.00040 2.03580 R17 2.03305 0.00003 -0.00026 0.00058 0.00032 2.03337 R18 2.92010 -0.00010 0.00031 -0.00103 -0.00072 2.91937 R19 2.04687 -0.00015 -0.00041 0.00077 0.00035 2.04722 R20 2.05583 0.00021 -0.00023 0.00075 0.00052 2.05635 R21 2.95014 -0.00062 0.00142 -0.00359 -0.00217 2.94797 R22 2.77681 0.00011 -0.00059 0.00165 0.00106 2.77786 R23 2.63478 0.00005 -0.00018 0.00036 0.00018 2.63496 R24 2.62681 0.00028 0.00072 -0.00066 0.00006 2.62687 R25 2.61281 0.00010 -0.00018 0.00051 0.00033 2.61313 R26 2.03885 0.00012 -0.00012 0.00051 0.00038 2.03924 R27 2.63213 0.00010 0.00000 0.00024 0.00025 2.63238 R28 2.60967 -0.00071 0.00054 -0.00210 -0.00156 2.60811 R29 2.05115 0.00001 -0.00004 0.00007 0.00004 2.05118 R30 2.57849 -0.00049 0.00024 -0.00112 -0.00087 2.57761 R31 2.60794 -0.00050 -0.00042 0.00029 -0.00013 2.60781 R32 2.04221 0.00017 -0.00015 0.00023 0.00009 2.04230 R33 2.64459 -0.00020 0.00048 -0.00132 -0.00084 2.64375 R34 2.03565 0.00003 -0.00011 0.00024 0.00013 2.03578 R35 2.77376 -0.00003 0.00006 -0.00015 -0.00009 2.77367 R36 2.64050 -0.00014 0.00013 -0.00041 -0.00028 2.64022 R37 2.64121 0.00017 0.00010 0.00008 0.00018 2.64139 R38 2.61251 -0.00018 -0.00002 -0.00023 -0.00025 2.61226 R39 2.04110 0.00017 -0.00025 0.00075 0.00050 2.04160 R40 2.64055 0.00012 0.00009 0.00002 0.00011 2.64065 R41 2.04036 0.00011 -0.00017 0.00050 0.00033 2.04069 R42 2.64189 -0.00007 0.00007 -0.00022 -0.00014 2.64175 R43 2.69878 0.00001 -0.00012 0.00021 0.00009 2.69887 R44 2.61099 -0.00015 -0.00011 0.00000 -0.00011 2.61088 R45 2.04060 0.00013 -0.00015 0.00051 0.00036 2.04096 R46 2.04025 0.00005 -0.00014 0.00033 0.00019 2.04044 A1 1.55434 -0.00045 -0.00017 -0.00064 -0.00080 1.55354 A2 1.90819 -0.00032 0.00126 -0.00366 -0.00240 1.90580 A3 1.78661 0.00077 -0.00049 0.00307 0.00258 1.78918 A4 1.78269 0.00076 -0.00058 0.00353 0.00295 1.78564 A5 1.91721 -0.00062 0.00048 -0.00238 -0.00190 1.91531 A6 2.10684 -0.00024 -0.00024 0.00021 -0.00003 2.10682 A7 2.25171 0.00088 -0.00010 0.00212 0.00203 2.25373 A8 1.95790 -0.00019 -0.00051 0.00031 -0.00020 1.95770 A9 2.01305 -0.00077 0.00061 -0.00384 -0.00322 2.00983 A10 2.14957 0.00038 -0.00025 0.00177 0.00151 2.15108 A11 2.12056 0.00039 -0.00037 0.00206 0.00169 2.12225 A12 1.92508 -0.00015 -0.00002 -0.00039 -0.00041 1.92467 A13 2.21923 0.00004 0.00005 0.00014 0.00019 2.21942 A14 2.13887 0.00010 -0.00004 0.00025 0.00021 2.13909 A15 1.93288 -0.00008 -0.00019 -0.00001 -0.00020 1.93268 A16 1.87837 -0.00006 -0.00056 0.00017 -0.00040 1.87797 A17 1.91629 0.00015 0.00033 0.00106 0.00139 1.91768 A18 1.92953 -0.00016 0.00013 -0.00209 -0.00196 1.92756 A19 1.88603 0.00014 0.00069 -0.00002 0.00067 1.88671 A20 1.92103 0.00000 -0.00041 0.00092 0.00052 1.92155 A21 1.83222 -0.00008 -0.00036 0.00093 0.00057 1.83279 A22 1.94996 0.00017 0.00042 -0.00177 -0.00135 1.94861 A23 1.96345 -0.00021 -0.00169 0.00056 -0.00112 1.96232 A24 1.91764 0.00026 0.00089 -0.00090 -0.00001 1.91764 A25 1.95651 0.00024 -0.00017 0.00172 0.00156 1.95807 A26 1.84609 -0.00035 0.00093 -0.00059 0.00034 1.84642 A27 2.09099 0.00059 -0.00156 0.00253 0.00098 2.09196 A28 2.12248 -0.00055 0.00225 -0.00386 -0.00161 2.12088 A29 2.06658 -0.00004 -0.00062 0.00114 0.00052 2.06710 A30 2.06859 -0.00007 0.00008 0.00013 0.00021 2.06880 A31 2.13772 0.00024 -0.00029 0.00062 0.00033 2.13805 A32 2.07536 -0.00018 0.00029 -0.00108 -0.00079 2.07457 A33 2.06296 0.00015 -0.00035 0.00105 0.00069 2.06366 A34 2.08969 -0.00020 0.00026 -0.00088 -0.00062 2.08907 A35 2.12907 0.00005 0.00011 -0.00006 0.00005 2.12911 A36 2.07678 -0.00030 0.00073 -0.00261 -0.00188 2.07490 A37 2.06070 0.00019 -0.00041 0.00159 0.00118 2.06188 A38 2.14436 0.00011 -0.00029 0.00098 0.00069 2.14505 A39 2.07509 0.00070 -0.00154 0.00519 0.00364 2.07874 A40 2.04308 0.00003 0.00072 -0.00016 0.00055 2.04363 A41 2.09390 0.00033 -0.00196 0.00412 0.00216 2.09606 A42 2.14490 -0.00033 0.00125 -0.00375 -0.00250 2.14240 A43 2.23008 -0.00068 -0.00114 0.00018 -0.00096 2.22912 A44 2.04118 0.00027 0.00070 -0.00001 0.00070 2.04188 A45 2.01183 0.00041 0.00044 -0.00019 0.00025 2.01208 A46 1.96720 0.00034 0.00058 -0.00030 0.00029 1.96749 A47 2.19348 -0.00055 -0.00075 0.00034 -0.00041 2.19308 A48 2.12116 0.00021 0.00013 0.00003 0.00016 2.12132 A49 1.95056 0.00002 0.00031 -0.00051 -0.00020 1.95037 A50 2.10031 0.00009 -0.00048 0.00122 0.00074 2.10105 A51 2.23228 -0.00011 0.00018 -0.00074 -0.00056 2.23172 A52 1.99473 0.00028 -0.00022 0.00112 0.00090 1.99563 A53 2.09910 -0.00026 0.00025 -0.00110 -0.00085 2.09825 A54 2.18930 -0.00002 -0.00004 0.00001 -0.00003 2.18927 A55 2.12045 0.00013 -0.00030 0.00077 0.00047 2.12093 A56 2.07982 -0.00005 0.00005 -0.00010 -0.00005 2.07976 A57 2.08291 -0.00008 0.00026 -0.00067 -0.00042 2.08250 A58 2.10387 0.00001 -0.00018 0.00035 0.00017 2.10403 A59 2.10698 -0.00005 0.00029 -0.00075 -0.00046 2.10652 A60 2.07232 0.00005 -0.00011 0.00039 0.00029 2.07261 A61 2.08840 0.00014 -0.00021 0.00074 0.00053 2.08893 A62 2.10036 -0.00003 -0.00019 0.00033 0.00015 2.10051 A63 2.09442 -0.00012 0.00040 -0.00107 -0.00067 2.09375 A64 2.09869 -0.00018 0.00048 -0.00134 -0.00086 2.09783 A65 2.09127 0.00035 -0.00009 0.00092 0.00083 2.09210 A66 2.09323 -0.00017 -0.00039 0.00042 0.00003 2.09326 A67 2.08785 0.00008 -0.00036 0.00090 0.00053 2.08838 A68 2.09402 -0.00011 0.00043 -0.00117 -0.00073 2.09328 A69 2.10132 0.00003 -0.00007 0.00027 0.00020 2.10152 A70 2.10465 0.00003 0.00002 0.00003 0.00005 2.10469 A71 2.07921 -0.00011 0.00038 -0.00113 -0.00075 2.07846 A72 2.09933 0.00008 -0.00040 0.00110 0.00070 2.10003 A73 3.15722 -0.00136 -0.00583 -0.03147 -0.03730 3.11991 A74 3.14205 -0.00005 -0.00032 -0.00077 -0.00109 3.14095 D1 -0.00606 0.00007 0.00280 -0.00417 -0.00137 -0.00743 D2 3.08041 0.00008 0.00199 -0.00257 -0.00058 3.07984 D3 0.00163 -0.00007 -0.00293 0.00460 0.00167 0.00330 D4 3.13516 -0.00004 -0.00091 0.00103 0.00012 3.13529 D5 -2.86607 -0.00007 -0.00285 0.00758 0.00473 -2.86134 D6 -0.78846 0.00029 -0.00178 0.00614 0.00436 -0.78411 D7 1.28496 -0.00019 -0.00145 0.00454 0.00309 1.28805 D8 0.00104 0.00020 0.00166 0.00044 0.00210 0.00314 D9 3.13854 -0.00004 -0.00006 -0.00098 -0.00105 3.13749 D10 -0.01070 -0.00012 -0.00089 -0.00032 -0.00120 -0.01191 D11 3.13405 -0.00006 0.00057 -0.00202 -0.00146 3.13260 D12 -0.01494 0.00010 0.00101 0.00015 0.00116 -0.01377 D13 -3.03715 -0.00007 -0.00011 0.00031 0.00021 -3.03695 D14 0.00863 -0.00019 -0.00168 -0.00037 -0.00205 0.00658 D15 -3.12894 0.00004 0.00001 0.00103 0.00104 -3.12790 D16 0.01698 0.00000 -0.00006 0.00007 0.00002 0.01700 D17 -3.12760 -0.00005 -0.00143 0.00168 0.00025 -3.12735 D18 3.02641 0.00008 0.00117 -0.00031 0.00086 3.02727 D19 -0.11817 0.00002 -0.00020 0.00130 0.00110 -0.11708 D20 1.75683 -0.00018 -0.00001 -0.00281 -0.00282 1.75400 D21 -0.35409 0.00010 0.00030 -0.00035 -0.00005 -0.35413 D22 -2.44497 0.00004 0.00094 -0.00217 -0.00123 -2.44620 D23 -1.24009 -0.00025 -0.00140 -0.00225 -0.00365 -1.24374 D24 2.93218 0.00003 -0.00109 0.00022 -0.00087 2.93131 D25 0.84130 -0.00003 -0.00045 -0.00160 -0.00205 0.83924 D26 0.00895 -0.00006 -0.00186 0.00252 0.00066 0.00961 D27 -3.08011 -0.00004 -0.00105 0.00098 -0.00008 -3.08019 D28 -0.00782 0.00001 -0.00041 0.00105 0.00064 -0.00718 D29 -3.13879 0.00002 0.00097 -0.00164 -0.00067 -3.13946 D30 1.19172 0.00046 0.01653 -0.00050 0.01603 1.20775 D31 -0.90745 0.00017 0.01578 0.00152 0.01731 -0.89014 D32 -2.95481 0.00029 0.01415 0.00178 0.01592 -2.93888 D33 -3.01113 0.00023 0.01579 -0.00165 0.01414 -2.99699 D34 1.17288 -0.00006 0.01504 0.00038 0.01542 1.18830 D35 -0.87448 0.00006 0.01341 0.00063 0.01404 -0.86044 D36 -0.90780 0.00023 0.01581 -0.00179 0.01402 -0.89378 D37 -3.00697 -0.00006 0.01506 0.00024 0.01530 -2.99168 D38 1.22886 0.00006 0.01342 0.00049 0.01391 1.24277 D39 -0.04591 -0.00050 -0.00175 -0.00502 -0.00678 -0.05269 D40 -3.10112 -0.00060 -0.00277 -0.00256 -0.00533 -3.10646 D41 1.98032 -0.00033 -0.00139 -0.00550 -0.00689 1.97343 D42 -1.07489 -0.00043 -0.00241 -0.00303 -0.00544 -1.08034 D43 -2.18780 -0.00010 -0.00054 -0.00428 -0.00482 -2.19262 D44 1.04017 -0.00020 -0.00156 -0.00181 -0.00337 1.03679 D45 0.09340 -0.00006 -0.00139 0.00120 -0.00020 0.09321 D46 -3.03284 -0.00001 -0.00180 0.00275 0.00095 -3.03189 D47 -1.96679 0.00002 0.00032 -0.00155 -0.00123 -1.96802 D48 1.19015 0.00007 -0.00009 -0.00000 -0.00009 1.19006 D49 2.22669 -0.00021 -0.00126 -0.00105 -0.00231 2.22438 D50 -0.89956 -0.00016 -0.00167 0.00050 -0.00117 -0.90072 D51 -3.08568 0.00002 -0.00099 0.00222 0.00122 -3.08446 D52 -0.00377 -0.00016 0.00078 -0.00436 -0.00359 -0.00736 D53 -0.02772 0.00009 0.00013 -0.00042 -0.00029 -0.02801 D54 3.05419 -0.00009 0.00191 -0.00700 -0.00509 3.04910 D55 0.05320 -0.00047 0.00057 -0.00666 -0.00609 0.04710 D56 3.13976 0.00004 0.00078 -0.00206 -0.00128 3.13847 D57 -3.00318 -0.00060 -0.00039 -0.00430 -0.00469 -3.00788 D58 0.08338 -0.00009 -0.00019 0.00030 0.00012 0.08349 D59 3.13840 -0.00011 -0.00046 -0.00146 -0.00192 3.13647 D60 -0.06163 -0.00002 -0.00002 0.00062 0.00060 -0.06103 D61 0.05431 0.00005 -0.00216 0.00483 0.00267 0.05698 D62 3.13748 0.00014 -0.00172 0.00690 0.00519 -3.14052 D63 -3.10239 0.00002 0.00053 0.00107 0.00159 -3.10080 D64 0.09348 0.00006 -0.00020 0.00183 0.00164 0.09512 D65 0.09850 -0.00008 0.00010 -0.00111 -0.00101 0.09749 D66 -2.98881 -0.00004 -0.00063 -0.00034 -0.00096 -2.98977 D67 -0.04324 0.00010 -0.00018 0.00107 0.00089 -0.04235 D68 3.04132 0.00006 0.00058 0.00028 0.00086 3.04218 D69 3.03792 0.00051 0.00051 0.00393 0.00444 3.04236 D70 -0.04710 -0.00001 0.00022 -0.00067 -0.00045 -0.04755 D71 0.09596 -0.00004 0.00062 -0.00252 -0.00190 0.09406 D72 -3.10529 -0.00003 -0.00024 -0.00079 -0.00103 -3.10633 D73 -3.06076 -0.00009 0.00103 -0.00404 -0.00302 -3.06378 D74 0.02117 -0.00008 0.00016 -0.00232 -0.00216 0.01901 D75 0.00311 0.00005 0.00259 -0.00431 -0.00171 0.00140 D76 3.13344 0.00003 0.00114 -0.00146 -0.00033 3.13311 D77 -3.12966 0.00002 0.00039 -0.00042 -0.00003 -3.12969 D78 0.00067 -0.00000 -0.00107 0.00242 0.00135 0.00202 D79 -3.06202 -0.00003 -0.00075 0.00045 -0.00030 -3.06232 D80 0.07978 -0.00003 -0.00050 0.00005 -0.00045 0.07932 D81 0.09146 -0.00002 0.00079 -0.00256 -0.00177 0.08969 D82 -3.04993 -0.00001 0.00104 -0.00297 -0.00192 -3.05185 D83 -3.13863 0.00001 0.00011 -0.00013 -0.00002 -3.13865 D84 0.00929 0.00001 -0.00004 0.00024 0.00021 0.00950 D85 0.00276 -0.00000 -0.00014 0.00027 0.00013 0.00289 D86 -3.13250 0.00000 -0.00029 0.00065 0.00036 -3.13214 D87 3.13892 -0.00001 -0.00010 0.00010 -0.00000 3.13892 D88 -0.00098 -0.00001 -0.00002 -0.00021 -0.00023 -0.00121 D89 -0.00247 -0.00000 0.00014 -0.00029 -0.00015 -0.00262 D90 3.14080 -0.00001 0.00022 -0.00060 -0.00038 3.14043 D91 -0.00109 0.00000 0.00004 -0.00006 -0.00002 -0.00111 D92 -3.14063 0.00000 -0.00005 0.00014 0.00009 -3.14053 D93 3.13430 -0.00000 0.00018 -0.00043 -0.00025 3.13405 D94 -0.00524 -0.00000 0.00010 -0.00023 -0.00013 -0.00537 D95 -0.00090 -0.00000 0.00007 -0.00014 -0.00007 -0.00097 D96 3.14153 -0.00000 -0.00002 0.00002 -0.00000 3.14153 D97 3.13865 -0.00000 0.00016 -0.00034 -0.00018 3.13846 D98 -0.00211 -0.00000 0.00006 -0.00018 -0.00012 -0.00223 D99 0.00118 -0.00000 -0.00007 0.00013 0.00005 0.00124 D100 -3.14136 0.00000 -0.00010 0.00022 0.00012 -3.14124 D101 -3.14125 0.00000 0.00002 -0.00004 -0.00001 -3.14126 D102 -0.00061 0.00000 -0.00001 0.00006 0.00005 -0.00055 D103 0.00052 0.00000 -0.00003 0.00009 0.00006 0.00057 D104 3.14041 0.00001 -0.00012 0.00040 0.00029 3.14069 D105 -3.14012 0.00000 -0.00000 -0.00001 -0.00001 -3.14013 D106 -0.00023 0.00000 -0.00009 0.00031 0.00022 -0.00001 Item Value Threshold Converged? Maximum Force 0.001361 0.000002 NO RMS Force 0.000271 0.000001 NO Maximum Displacement 0.083776 0.000006 NO RMS Displacement 0.014418 0.000004 NO Predicted change in Energy=-6.578981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230469 5.334291 7.763326 2 9 0 -0.233693 7.372215 1.470222 3 9 0 3.049430 10.093207 4.830648 4 8 0 2.780264 5.891174 5.082707 5 1 0 1.835146 5.703511 5.033322 6 7 0 4.862620 6.235519 1.506466 7 7 0 4.817104 8.236854 2.550145 8 7 0 4.713561 7.229773 3.445423 9 7 0 1.913352 7.708564 8.764673 10 7 0 -0.157582 9.168261 15.916511 11 6 0 4.908424 7.588390 1.407381 12 6 0 4.730056 6.048646 2.803996 13 6 0 4.461849 7.504953 4.835253 14 6 0 2.971505 7.282298 5.175708 15 6 0 2.074366 8.055651 4.160490 16 6 0 1.269270 7.349669 3.267377 17 6 0 0.537401 8.060506 2.333975 18 6 0 0.527479 9.453244 2.309146 19 6 0 1.360242 10.141257 3.168195 20 6 0 2.130195 9.440144 4.049188 21 6 0 2.620331 7.809351 6.502260 22 6 0 2.247103 7.095380 7.622674 23 6 0 1.781408 5.496483 9.376472 24 6 0 1.657127 6.839683 9.747414 25 6 0 1.270470 7.322689 11.078401 26 6 0 1.087587 6.444417 12.149474 27 6 0 0.719919 6.920834 13.393954 28 6 0 0.531083 8.292594 13.581756 29 6 0 0.714029 9.179803 12.517018 30 6 0 1.081217 8.693245 11.277140 31 6 0 0.151136 8.789018 14.865849 32 1 0 5.018133 8.108611 0.470413 33 1 0 4.646490 5.108177 3.320079 34 1 0 1.241290 6.271266 3.239792 35 1 0 -0.176003 9.948398 1.647243 36 1 0 2.639245 8.883020 6.624217 37 1 0 1.617293 4.624004 9.986719 38 1 0 1.236413 5.381853 12.022972 39 1 0 0.580400 6.239157 14.219793 40 1 0 0.567271 10.239256 12.666960 41 1 0 1.224611 9.368740 10.447072 42 1 0 4.742755 8.534548 5.021423 43 1 0 5.054235 6.837349 5.457752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058923 0.000000 3 F 5.649654 5.429103 0.000000 4 O 2.792510 4.932288 4.218183 0.000000 5 H 2.783078 4.445262 4.559057 0.964834 0.000000 6 N 6.847534 5.221666 5.405516 4.152623 4.678391 7 N 6.503292 5.236830 3.430949 4.008091 4.634228 8 N 5.329436 5.328887 3.589908 2.865342 3.624386 9 N 2.596234 7.611304 4.738539 4.196584 4.236665 10 N 9.320759 14.557707 11.577427 11.693654 11.593932 11 C 7.256063 5.147043 4.631277 4.573579 5.113243 12 C 5.599393 5.307504 4.826002 3.003167 3.670085 13 C 4.273692 5.778337 2.948561 2.343767 3.191237 14 C 3.322594 4.900205 2.833081 1.407284 1.950425 15 C 4.517808 3.609954 2.356162 2.456366 2.520243 16 C 5.019881 2.342898 3.624885 2.775920 2.479640 17 C 6.306868 1.346997 4.083570 4.158361 3.811305 18 C 7.043723 2.369358 3.623226 5.045396 4.815769 19 C 6.706671 3.618195 2.370531 4.872886 4.837129 20 C 5.537410 4.063910 1.371920 3.753124 3.875307 21 C 2.805032 5.801547 2.862589 2.391676 2.684932 22 C 1.766775 6.639552 4.174459 2.861084 2.968459 23 C 1.682321 8.371845 6.588040 4.426050 4.348414 24 C 2.555686 8.507096 6.057930 4.890869 4.852343 25 C 3.983096 9.725331 7.062216 6.346421 6.283596 26 C 4.666568 10.800602 8.409977 7.287690 7.193566 27 C 6.041759 11.970318 9.424478 8.624503 8.522075 28 C 6.744894 12.170506 9.282573 9.113696 9.026608 29 C 6.299615 11.233755 8.085090 8.387692 8.327497 30 C 4.995022 9.982472 6.884113 7.007807 6.963633 31 C 8.167289 13.475839 10.526456 10.536588 10.441974 32 H 8.285802 5.396627 5.179389 5.585548 6.061028 33 H 5.062680 5.688939 5.448206 2.683792 3.345636 34 H 4.724273 2.553242 4.517458 2.430894 1.972754 35 H 8.030415 2.582902 4.534144 6.083009 5.790451 36 H 3.749419 6.090974 2.202203 3.368572 3.645106 37 H 2.413290 9.138355 7.651684 5.196879 5.074341 38 H 4.374357 10.838971 8.787116 7.128125 7.022617 39 H 6.725138 12.825682 10.445375 9.404618 9.287225 40 H 7.132359 11.585698 8.221328 9.017985 8.969555 41 H 4.948841 9.311101 5.949709 6.579508 6.566227 42 H 4.906247 6.223109 2.309365 3.292803 4.058215 43 H 3.943160 6.644447 3.874676 2.491355 3.439225 6 7 8 9 10 6 N 0.000000 7 N 2.257582 0.000000 8 N 2.184104 1.351464 0.000000 9 N 7.971801 6.879769 6.030326 0.000000 10 N 15.538751 14.292472 13.528260 7.587376 0.000000 11 C 1.357268 1.317101 2.078507 7.944473 15.449118 12 C 1.317603 2.204602 1.344158 6.798443 14.337331 13 C 3.585094 2.425614 1.438997 4.687924 12.120231 14 C 4.258567 3.348282 2.455892 3.765907 11.345170 15 C 4.258061 3.185696 2.856352 4.620053 12.017633 16 C 4.153830 3.726748 3.450974 5.546522 12.858607 17 C 4.766851 4.288787 4.400653 6.585665 13.645344 18 C 5.458158 4.465263 4.874242 6.829231 13.627579 19 C 5.502979 3.994826 4.449533 6.127356 12.875172 20 C 4.919472 3.303713 3.453123 5.028040 12.088887 21 C 5.697610 4.541782 3.749904 2.372444 9.909165 22 C 6.707331 5.799864 4.852928 1.338487 8.880714 23 C 8.483928 7.957627 6.839530 2.298914 7.746853 24 C 8.863036 7.983622 7.014917 1.336557 6.839094 25 C 10.281411 9.281458 8.374119 2.432187 5.371478 26 C 11.294606 10.453193 9.461764 3.706323 4.812519 27 C 12.607299 11.666491 10.724640 4.845105 3.490592 28 C 12.992551 11.835097 11.016713 5.045398 2.586916 29 C 12.128968 10.819562 10.104094 4.205117 3.509472 30 C 10.761296 9.503977 8.756225 2.823922 4.825352 31 C 14.394150 13.181529 12.396496 6.441827 1.158888 32 H 2.146175 2.093358 3.117019 8.865352 16.324608 33 H 2.146346 3.226534 2.126353 6.623871 14.079542 34 H 4.014938 4.138308 3.608003 5.748200 13.078556 35 H 6.260432 5.354973 5.876412 7.748554 14.290590 36 H 6.176085 4.664618 4.140138 2.547120 9.708261 37 H 9.221920 8.865331 7.691909 3.330999 7.678729 38 H 11.156837 10.521731 9.438205 4.060584 5.607116 39 H 13.415144 12.574623 11.582375 5.804675 3.464552 40 H 12.610969 11.154400 10.549192 4.841919 3.497431 41 H 10.148232 8.749207 8.109935 2.461913 5.644946 42 H 4.201764 2.490254 2.046233 4.764419 11.963186 43 H 4.001447 3.235587 2.078347 4.643263 11.915613 11 12 13 14 15 11 C 0.000000 12 C 2.086423 0.000000 13 C 3.457846 2.513717 0.000000 14 C 4.248016 3.199909 1.544866 0.000000 15 C 3.978671 3.594556 2.541387 1.560000 0.000000 16 C 4.093900 3.726181 3.560184 2.558099 1.394361 17 C 4.493029 4.674062 4.686825 3.821769 2.387141 18 C 4.845981 5.431189 5.065208 4.347810 2.788119 19 C 4.712450 5.313920 4.398767 3.847066 2.417514 20 C 4.257546 4.451072 3.130412 2.575490 1.390082 21 C 5.589453 4.607405 2.502551 1.469983 2.417153 22 C 6.779053 5.520903 3.583653 2.558777 3.597037 23 C 8.812532 7.224740 5.642817 4.717190 5.817356 24 C 8.982630 7.634114 5.695469 4.777446 5.732921 25 C 10.336051 9.058571 7.013916 6.143040 7.002926 26 C 11.458623 10.038037 8.124543 7.272180 8.209364 27 C 12.714839 11.357338 9.359198 8.528767 9.401021 28 C 12.956559 11.782478 9.621466 8.811242 9.549770 29 C 11.981218 10.967015 8.709810 7.911482 8.540831 30 C 10.643325 9.596984 7.371473 6.541516 7.213846 31 C 14.324931 13.189559 10.992903 10.204093 10.901438 32 H 1.077300 3.126028 4.441361 5.197238 4.720725 33 H 3.143005 1.076014 2.841545 3.312965 4.001214 34 H 4.305858 3.522920 3.799931 2.786324 2.173874 35 H 5.610576 6.373034 6.135431 5.428164 3.868213 36 H 5.834434 5.196081 2.901955 2.184235 2.659620 37 H 9.655266 7.956784 6.552020 5.660940 6.777171 38 H 11.447412 9.881279 8.159307 7.314866 8.346854 39 H 13.590810 12.148102 10.234133 9.412810 10.330593 40 H 12.355194 11.496437 9.164048 8.404927 8.910639 41 H 9.922506 9.040342 6.741359 5.932297 6.478225 42 H 3.739514 3.331194 1.083344 2.174686 2.844442 43 H 4.121994 2.787395 1.088173 2.148323 3.470845 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.427651 1.392994 0.000000 19 C 2.794830 2.387993 1.380153 0.000000 20 C 2.392177 2.717048 2.365718 1.364014 0.000000 21 C 3.535696 4.666506 4.966349 4.259295 2.986182 22 C 4.470954 5.641355 6.062196 5.468663 4.275674 23 C 6.404500 7.597272 8.196060 7.764921 6.637324 24 C 6.511635 7.596267 7.964587 7.367133 6.281398 25 C 7.811071 8.806064 9.054896 8.397841 7.391385 26 C 8.929957 9.962854 10.305281 9.716189 8.699197 27 C 10.150529 11.120041 11.372032 10.739985 9.780616 28 C 10.383662 11.250177 11.332205 10.608831 9.733646 29 C 9.445291 10.245896 10.213238 9.420322 8.589379 30 C 8.123845 8.981998 9.017159 8.241940 7.341764 31 C 11.740805 12.558973 12.579890 11.837466 11.015479 32 H 4.738458 4.853055 5.035370 4.978940 4.787568 33 H 4.053724 5.154926 6.071890 6.012851 5.062537 34 H 1.079118 2.125405 3.391256 3.872480 3.389257 35 H 3.386302 2.131826 1.085440 2.170378 3.368414 36 H 3.936543 4.847727 4.837825 3.893982 2.683336 37 H 7.259471 8.458144 9.135337 8.774874 7.662411 38 H 8.974064 10.076729 10.556384 10.053573 8.991651 39 H 11.030104 12.024634 12.336802 11.746163 10.774478 40 H 9.858735 10.560228 10.387671 9.532310 8.794731 41 H 7.458328 8.246580 8.168169 7.321012 6.462050 42 H 4.067643 5.013193 5.095980 4.178201 2.931010 43 H 4.402974 5.626357 6.103127 5.459255 4.160362 21 22 23 24 25 21 C 0.000000 22 C 1.379993 0.000000 23 C 3.783417 2.418502 0.000000 24 C 3.521227 2.219903 1.399010 0.000000 25 C 4.795835 3.598268 2.548068 1.467763 0.000000 26 C 6.008608 4.718066 3.011561 2.500101 1.397142 27 C 7.203920 5.972473 4.392686 3.765926 2.413789 28 C 7.397144 6.315750 5.202495 4.252188 2.784635 29 C 6.456735 5.536221 4.956730 3.746505 2.414149 30 C 5.094077 4.155429 3.784454 2.471321 1.397762 31 C 8.775323 7.728200 6.605439 5.680343 4.212812 32 H 6.497861 7.736930 9.829420 9.948331 11.277947 33 H 4.639821 5.312095 6.711139 7.296920 8.746036 34 H 3.861497 4.571704 6.208934 6.545621 7.908864 35 H 5.997183 7.051024 9.131922 8.867765 9.896130 36 H 1.080738 2.084790 4.447406 3.859293 4.914055 37 H 4.826383 3.477508 1.077290 2.228920 2.931716 38 H 6.187587 4.829109 2.704463 2.735038 2.158754 39 H 8.135548 6.858061 5.044972 4.639197 3.393903 40 H 6.937075 6.176618 5.898757 4.611793 3.394756 41 H 4.465564 3.767079 4.055931 2.659459 2.141729 42 H 2.687652 3.881493 6.079956 5.893102 7.086067 43 H 2.821290 3.554358 5.278796 5.471887 6.792947 26 27 28 29 30 26 C 0.000000 27 C 1.382347 0.000000 28 C 2.403515 1.397374 0.000000 29 C 2.785134 2.423220 1.397954 0.000000 30 C 2.412102 2.784400 2.403003 1.381616 0.000000 31 C 3.708475 2.445425 1.428178 2.446747 3.708511 32 H 12.434597 13.671261 13.859105 12.837191 11.516356 33 H 9.612988 10.962967 11.505612 10.799355 9.427551 34 H 8.912689 10.188266 10.561551 9.736760 8.395866 35 H 11.143222 12.163637 12.069559 10.933202 9.792392 36 H 6.235615 7.305020 7.293853 6.206419 4.910515 37 H 2.876108 4.205943 5.250018 5.289007 4.302474 38 H 1.080367 2.124810 3.376345 3.865409 3.397892 39 H 2.141400 1.079888 2.150843 3.400691 3.864269 40 H 3.865142 3.400552 2.151199 1.080028 2.141469 41 H 3.386534 3.864075 3.386047 2.140343 1.079754 42 H 8.278769 9.427967 9.543375 8.534104 7.250244 43 H 7.788956 9.043039 9.411486 8.611487 7.286597 31 32 33 34 35 31 C 0.000000 32 H 15.211154 0.000000 33 H 12.925232 4.154674 0.000000 34 H 11.945405 5.030889 3.599251 0.000000 35 H 13.273385 5.634607 7.034384 4.250440 0.000000 36 H 8.609531 6.642900 5.403314 4.497762 5.816436 37 H 6.580491 10.689634 7.338566 6.955276 10.055444 38 H 4.568210 12.457859 9.351143 8.828099 11.423836 39 H 2.665229 14.568246 11.688284 10.999919 13.130104 40 H 2.666735 13.156960 11.416312 10.250401 11.048585 41 H 4.584105 10.747672 8.980851 7.844712 8.929430 42 H 10.865562 4.579187 3.826729 4.533973 6.130111 43 H 10.787107 5.146938 2.779558 4.447285 7.180112 36 37 38 39 40 36 H 0.000000 37 H 5.521776 0.000000 38 H 6.585792 2.205840 0.000000 39 H 8.301905 4.647879 2.447722 0.000000 40 H 6.530482 6.310094 4.945385 4.290950 0.000000 41 H 4.105037 4.783162 4.287058 4.943958 2.473418 42 H 2.667421 7.050888 8.441303 10.353938 8.876651 43 H 3.373068 6.101066 7.732810 9.856287 9.147595 41 42 43 41 H 0.000000 42 H 6.520037 0.000000 43 H 6.779917 1.779856 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3344761 0.0585027 0.0557191 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2419099577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.2067209801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.010927 -0.005481 0.002497 Rot= 1.000000 0.000045 0.000006 -0.000394 Ang= 0.05 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3200 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3432 1150. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80148768 A.U. after 11 cycles NFock= 11 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 0.000324860 -0.000221372 -0.000229105 2 9 0.000152229 0.000163565 0.000227653 3 9 -0.000136466 0.000098329 0.000145268 4 8 -0.000083429 -0.000421645 0.000539061 5 1 0.000034525 0.000030307 -0.000022548 6 7 0.000012697 -0.000327927 0.000235272 7 7 0.000069775 0.000425351 0.000108293 8 7 -0.000201853 0.000081639 -0.000128110 9 7 0.000033162 -0.000028681 0.000024881 10 7 0.000006033 0.000794315 -0.000275113 11 6 -0.000110573 -0.000191439 0.000562391 12 6 0.000081758 -0.000105649 -0.000590998 13 6 0.000215569 -0.000024315 -0.000060353 14 6 0.000241276 0.000704310 -0.000653942 15 6 -0.000121497 -0.000577437 0.000060913 16 6 0.000006367 0.000182889 0.000116520 17 6 -0.000144520 -0.000330764 -0.000198514 18 6 0.000094385 0.000348987 0.000048390 19 6 0.000053435 -0.000398937 0.000015533 20 6 -0.000227331 0.000447726 -0.000130369 21 6 -0.000132303 -0.000040143 0.000273173 22 6 -0.000197933 0.000267237 -0.000067299 23 6 -0.000264632 0.000096563 0.000039109 24 6 0.000250792 -0.000053362 -0.000172089 25 6 0.000035561 -0.000062011 0.000003249 26 6 -0.000065209 0.000088704 0.000129668 27 6 0.000011223 -0.000169887 0.000062724 28 6 -0.000020690 0.001074569 -0.000272247 29 6 0.000082710 -0.000214068 -0.000239241 30 6 -0.000043192 0.000251121 0.000079928 31 6 0.000005657 -0.001736616 0.000563823 32 1 -0.000019214 -0.000013745 0.000082309 33 1 0.000007706 0.000016757 -0.000077947 34 1 0.000009896 0.000007812 -0.000152535 35 1 0.000017975 -0.000003529 0.000028335 36 1 0.000012254 0.000020530 -0.000032613 37 1 -0.000030627 0.000040399 -0.000011587 38 1 -0.000019531 0.000013665 0.000032615 39 1 0.000001031 0.000001571 0.000006386 40 1 0.000005352 0.000012227 -0.000008442 41 1 0.000007831 -0.000039893 0.000000739 42 1 0.000023444 -0.000195250 0.000007973 43 1 0.000021500 -0.000011904 -0.000071152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736616 RMS 0.000280568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001843425 RMS 0.000183790 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -3.91D-05 DEPred=-6.58D-05 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 5.6227D-01 1.9183D-01 Trust test= 5.94D-01 RLast= 6.39D-02 DXMaxT set to 3.34D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00327 0.00946 0.01153 0.01205 0.01219 Eigenvalues --- 0.01350 0.01486 0.01624 0.01680 0.01716 Eigenvalues --- 0.01784 0.01842 0.01872 0.01995 0.02088 Eigenvalues --- 0.02122 0.02124 0.02144 0.02153 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02251 0.02256 Eigenvalues --- 0.02258 0.02259 0.02274 0.02286 0.02344 Eigenvalues --- 0.02359 0.02496 0.02505 0.02550 0.02588 Eigenvalues --- 0.03309 0.04417 0.05514 0.06313 0.06949 Eigenvalues --- 0.07076 0.07930 0.09255 0.11929 0.12660 Eigenvalues --- 0.15612 0.15983 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16020 0.16035 Eigenvalues --- 0.16177 0.17063 0.19493 0.21244 0.22064 Eigenvalues --- 0.22124 0.22962 0.23340 0.23488 0.23607 Eigenvalues --- 0.23741 0.23893 0.24303 0.24884 0.24926 Eigenvalues --- 0.24959 0.24992 0.24999 0.25488 0.25689 Eigenvalues --- 0.26730 0.27859 0.28158 0.29172 0.34087 Eigenvalues --- 0.34792 0.34973 0.35446 0.35623 0.35772 Eigenvalues --- 0.35828 0.35880 0.35911 0.35953 0.35973 Eigenvalues --- 0.36032 0.36304 0.36323 0.36398 0.38188 Eigenvalues --- 0.40136 0.41279 0.42152 0.42840 0.42922 Eigenvalues --- 0.44057 0.44454 0.44871 0.46086 0.46201 Eigenvalues --- 0.46707 0.47073 0.47285 0.47335 0.48788 Eigenvalues --- 0.49009 0.50091 0.51978 0.52272 0.53125 Eigenvalues --- 0.53764 0.54278 0.54638 0.56395 0.57107 Eigenvalues --- 0.60218 0.64325 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.02534479D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95367 -0.04393 0.09027 Iteration 1 RMS(Cart)= 0.01046326 RMS(Int)= 0.00007566 Iteration 2 RMS(Cart)= 0.00008674 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33872 0.00012 -0.00041 0.00206 0.00165 3.34037 R2 3.17913 0.00011 -0.00051 0.00174 0.00123 3.18035 R3 2.54545 -0.00032 0.00030 -0.00148 -0.00117 2.54428 R4 2.59255 0.00004 0.00019 0.00064 0.00083 2.59339 R5 1.82327 -0.00004 -0.00028 0.00127 0.00099 1.82426 R6 2.65938 0.00036 -0.00026 0.00156 0.00130 2.66068 R7 2.56486 0.00010 0.00007 -0.00033 -0.00026 2.56460 R8 2.48991 -0.00058 0.00007 -0.00041 -0.00034 2.48957 R9 2.55390 -0.00022 -0.00012 0.00078 0.00066 2.55455 R10 2.48896 -0.00013 -0.00001 -0.00005 -0.00007 2.48889 R11 2.54009 0.00031 -0.00009 0.00061 0.00052 2.54061 R12 2.71931 -0.00020 0.00016 -0.00086 -0.00070 2.71861 R13 2.52937 -0.00012 0.00005 -0.00010 -0.00005 2.52932 R14 2.52573 -0.00012 -0.00005 -0.00077 -0.00081 2.52491 R15 2.18998 0.00001 0.00004 -0.00021 -0.00016 2.18982 R16 2.03580 -0.00008 -0.00008 0.00035 0.00027 2.03607 R17 2.03337 -0.00005 -0.00012 0.00039 0.00027 2.03364 R18 2.91937 0.00005 0.00016 -0.00068 -0.00052 2.91885 R19 2.04722 -0.00018 -0.00018 0.00042 0.00024 2.04746 R20 2.05635 -0.00002 -0.00012 0.00052 0.00040 2.05675 R21 2.94797 0.00003 0.00068 -0.00341 -0.00273 2.94524 R22 2.77786 -0.00004 -0.00029 0.00182 0.00153 2.77940 R23 2.63496 -0.00004 -0.00008 0.00031 0.00023 2.63519 R24 2.62687 0.00035 0.00029 -0.00010 0.00019 2.62706 R25 2.61313 -0.00001 -0.00009 0.00036 0.00028 2.61341 R26 2.03924 -0.00000 -0.00007 0.00043 0.00036 2.03960 R27 2.63238 0.00012 -0.00001 -0.00009 -0.00010 2.63227 R28 2.60811 -0.00027 0.00029 -0.00100 -0.00071 2.60740 R29 2.05118 -0.00003 -0.00002 0.00010 0.00009 2.05127 R30 2.57761 -0.00029 0.00014 -0.00064 -0.00050 2.57711 R31 2.60781 -0.00036 -0.00016 -0.00053 -0.00070 2.60711 R32 2.04230 0.00002 -0.00006 0.00005 -0.00002 2.04228 R33 2.64375 -0.00005 0.00023 -0.00035 -0.00011 2.64363 R34 2.03578 -0.00003 -0.00005 0.00016 0.00011 2.03589 R35 2.77367 0.00008 0.00003 -0.00006 -0.00003 2.77364 R36 2.64022 0.00007 0.00006 -0.00027 -0.00021 2.64001 R37 2.64139 0.00010 0.00003 0.00017 0.00020 2.64158 R38 2.61226 -0.00013 0.00000 -0.00029 -0.00029 2.61197 R39 2.04160 -0.00002 -0.00012 0.00053 0.00041 2.04201 R40 2.64065 0.00002 0.00003 -0.00001 0.00002 2.64068 R41 2.04069 0.00000 -0.00008 0.00038 0.00029 2.04099 R42 2.64175 0.00008 0.00004 -0.00006 -0.00003 2.64172 R43 2.69887 -0.00007 -0.00005 0.00013 0.00007 2.69894 R44 2.61088 -0.00012 -0.00004 -0.00011 -0.00016 2.61072 R45 2.04096 0.00001 -0.00008 0.00040 0.00032 2.04127 R46 2.04044 -0.00002 -0.00007 0.00022 0.00015 2.04059 A1 1.55354 -0.00019 -0.00003 -0.00071 -0.00073 1.55281 A2 1.90580 -0.00004 0.00062 -0.00276 -0.00214 1.90366 A3 1.78918 -0.00022 -0.00032 0.00208 0.00176 1.79095 A4 1.78564 -0.00044 -0.00037 0.00216 0.00178 1.78743 A5 1.91531 0.00020 0.00028 -0.00145 -0.00117 1.91414 A6 2.10682 -0.00035 -0.00010 -0.00020 -0.00030 2.10651 A7 2.25373 0.00015 -0.00013 0.00184 0.00170 2.25544 A8 1.95770 -0.00011 -0.00020 0.00001 -0.00019 1.95752 A9 2.00983 0.00044 0.00040 -0.00241 -0.00201 2.00782 A10 2.15108 -0.00019 -0.00017 0.00119 0.00102 2.15209 A11 2.12225 -0.00025 -0.00023 0.00121 0.00098 2.12323 A12 1.92467 0.00002 0.00001 -0.00037 -0.00036 1.92431 A13 2.21942 -0.00007 0.00001 -0.00002 -0.00001 2.21942 A14 2.13909 0.00005 -0.00002 0.00039 0.00037 2.13945 A15 1.93268 -0.00015 -0.00007 -0.00058 -0.00064 1.93204 A16 1.87797 0.00002 -0.00021 0.00025 0.00004 1.87801 A17 1.91768 0.00002 0.00007 0.00070 0.00077 1.91844 A18 1.92756 0.00008 0.00014 -0.00150 -0.00136 1.92621 A19 1.88671 0.00007 0.00025 0.00030 0.00055 1.88725 A20 1.92155 -0.00004 -0.00019 0.00084 0.00065 1.92220 A21 1.83279 -0.00017 -0.00017 0.00039 0.00022 1.83301 A22 1.94861 0.00018 0.00023 -0.00113 -0.00090 1.94771 A23 1.96232 -0.00019 -0.00063 -0.00149 -0.00212 1.96020 A24 1.91764 0.00022 0.00036 0.00050 0.00087 1.91850 A25 1.95807 0.00019 -0.00014 0.00132 0.00118 1.95925 A26 1.84642 -0.00022 0.00036 0.00041 0.00077 1.84720 A27 2.09196 0.00023 -0.00068 0.00173 0.00105 2.09301 A28 2.12088 -0.00008 0.00099 -0.00191 -0.00092 2.11996 A29 2.06710 -0.00015 -0.00028 0.00005 -0.00022 2.06688 A30 2.06880 0.00004 0.00002 -0.00017 -0.00014 2.06866 A31 2.13805 0.00009 -0.00013 0.00088 0.00075 2.13880 A32 2.07457 -0.00013 0.00015 -0.00100 -0.00085 2.07372 A33 2.06366 -0.00001 -0.00017 0.00060 0.00042 2.06408 A34 2.08907 -0.00000 0.00013 -0.00087 -0.00074 2.08833 A35 2.12911 0.00001 0.00004 0.00038 0.00042 2.12954 A36 2.07490 -0.00007 0.00038 -0.00101 -0.00063 2.07427 A37 2.06188 0.00004 -0.00022 0.00070 0.00048 2.06236 A38 2.14505 0.00002 -0.00015 0.00032 0.00017 2.14522 A39 2.07874 0.00017 -0.00080 0.00172 0.00092 2.07966 A40 2.04363 0.00009 0.00027 -0.00064 -0.00038 2.04325 A41 2.09606 -0.00009 -0.00090 0.00161 0.00071 2.09677 A42 2.14240 0.00000 0.00062 -0.00082 -0.00020 2.14220 A43 2.22912 -0.00046 -0.00042 -0.00117 -0.00159 2.22753 A44 2.04188 0.00019 0.00025 0.00057 0.00083 2.04271 A45 2.01208 0.00027 0.00017 0.00058 0.00075 2.01283 A46 1.96749 0.00018 0.00022 0.00005 0.00027 1.96776 A47 2.19308 -0.00035 -0.00029 -0.00022 -0.00050 2.19257 A48 2.12132 0.00017 0.00004 0.00020 0.00025 2.12157 A49 1.95037 0.00006 0.00013 -0.00016 -0.00003 1.95034 A50 2.10105 -0.00001 -0.00023 0.00102 0.00079 2.10184 A51 2.23172 -0.00005 0.00010 -0.00086 -0.00076 2.23096 A52 1.99563 0.00006 -0.00013 0.00081 0.00068 1.99631 A53 2.09825 -0.00004 0.00014 -0.00061 -0.00046 2.09778 A54 2.18927 -0.00003 -0.00002 -0.00020 -0.00022 2.18905 A55 2.12093 0.00002 -0.00014 0.00060 0.00046 2.12138 A56 2.07976 -0.00000 0.00002 -0.00015 -0.00013 2.07963 A57 2.08250 -0.00002 0.00012 -0.00045 -0.00033 2.08217 A58 2.10403 0.00007 -0.00008 0.00035 0.00027 2.10431 A59 2.10652 0.00000 0.00014 -0.00044 -0.00030 2.10623 A60 2.07261 -0.00007 -0.00006 0.00008 0.00003 2.07264 A61 2.08893 -0.00004 -0.00011 0.00043 0.00032 2.08926 A62 2.10051 0.00003 -0.00008 0.00030 0.00022 2.10073 A63 2.09375 0.00001 0.00019 -0.00074 -0.00054 2.09320 A64 2.09783 -0.00001 0.00023 -0.00096 -0.00072 2.09710 A65 2.09210 -0.00040 -0.00007 -0.00016 -0.00023 2.09187 A66 2.09326 0.00040 -0.00016 0.00111 0.00095 2.09421 A67 2.08838 0.00005 -0.00017 0.00076 0.00059 2.08897 A68 2.09328 -0.00002 0.00021 -0.00087 -0.00066 2.09262 A69 2.10152 -0.00004 -0.00004 0.00011 0.00007 2.10160 A70 2.10469 -0.00005 0.00001 -0.00014 -0.00013 2.10456 A71 2.07846 -0.00001 0.00019 -0.00081 -0.00062 2.07784 A72 2.10003 0.00006 -0.00020 0.00095 0.00076 2.10079 A73 3.11991 0.00184 -0.00064 0.03237 0.03173 3.15164 A74 3.14095 0.00002 -0.00008 0.00014 0.00006 3.14101 D1 -0.00743 0.00014 0.00120 0.00018 0.00138 -0.00605 D2 3.07984 0.00011 0.00084 0.00090 0.00173 3.08157 D3 0.00330 -0.00014 -0.00127 0.00007 -0.00120 0.00210 D4 3.13529 -0.00006 -0.00038 -0.00033 -0.00071 3.13458 D5 -2.86134 -0.00007 -0.00138 0.00837 0.00699 -2.85435 D6 -0.78411 0.00019 -0.00093 0.00861 0.00769 -0.77642 D7 1.28805 -0.00008 -0.00073 0.00735 0.00662 1.29467 D8 0.00314 0.00003 0.00058 0.00060 0.00117 0.00431 D9 3.13749 0.00001 0.00002 -0.00079 -0.00076 3.13673 D10 -0.01191 -0.00001 -0.00030 -0.00010 -0.00041 -0.01232 D11 3.13260 -0.00001 0.00030 -0.00164 -0.00134 3.13125 D12 -0.01377 0.00003 0.00036 0.00070 0.00106 -0.01271 D13 -3.03695 -0.00002 -0.00005 -0.00089 -0.00094 -3.03789 D14 0.00658 -0.00004 -0.00059 -0.00081 -0.00140 0.00519 D15 -3.12790 -0.00001 -0.00004 0.00055 0.00050 -3.12740 D16 0.01700 -0.00000 -0.00002 -0.00042 -0.00044 0.01656 D17 -3.12735 -0.00001 -0.00059 0.00104 0.00045 -3.12690 D18 3.02727 0.00000 0.00044 0.00114 0.00158 3.02885 D19 -0.11708 -0.00000 -0.00013 0.00260 0.00247 -0.11461 D20 1.75400 0.00002 0.00013 -0.00073 -0.00061 1.75340 D21 -0.35413 0.00000 0.00012 0.00128 0.00141 -0.35272 D22 -2.44620 0.00003 0.00044 -0.00028 0.00016 -2.44604 D23 -1.24374 -0.00002 -0.00040 -0.00239 -0.00279 -1.24653 D24 2.93131 -0.00004 -0.00040 -0.00037 -0.00077 2.93054 D25 0.83924 -0.00002 -0.00009 -0.00194 -0.00202 0.83722 D26 0.00961 -0.00009 -0.00079 -0.00038 -0.00117 0.00844 D27 -3.08019 -0.00005 -0.00042 -0.00105 -0.00148 -3.08167 D28 -0.00718 -0.00002 -0.00020 0.00044 0.00024 -0.00694 D29 -3.13946 0.00004 0.00043 -0.00022 0.00021 -3.13925 D30 1.20775 0.00019 0.00598 0.00388 0.00987 1.21762 D31 -0.89014 -0.00005 0.00562 0.00473 0.01035 -0.87979 D32 -2.93888 -0.00004 0.00502 0.00308 0.00810 -2.93079 D33 -2.99699 0.00017 0.00577 0.00287 0.00864 -2.98835 D34 1.18830 -0.00007 0.00540 0.00372 0.00913 1.19743 D35 -0.86044 -0.00006 0.00480 0.00207 0.00687 -0.85357 D36 -0.89378 0.00021 0.00578 0.00319 0.00897 -0.88481 D37 -2.99168 -0.00003 0.00542 0.00404 0.00945 -2.98222 D38 1.24277 -0.00002 0.00481 0.00238 0.00720 1.24997 D39 -0.05269 -0.00029 -0.00040 -0.01104 -0.01144 -0.06413 D40 -3.10646 -0.00033 -0.00088 -0.00931 -0.01019 -3.11664 D41 1.97343 -0.00024 -0.00025 -0.01092 -0.01117 1.96226 D42 -1.08034 -0.00029 -0.00073 -0.00919 -0.00992 -1.09025 D43 -2.19262 -0.00002 0.00000 -0.00882 -0.00882 -2.20144 D44 1.03679 -0.00007 -0.00048 -0.00709 -0.00756 1.02923 D45 0.09321 -0.00010 -0.00056 -0.00019 -0.00074 0.09246 D46 -3.03189 -0.00007 -0.00078 0.00126 0.00048 -3.03141 D47 -1.96802 0.00011 0.00019 -0.00057 -0.00038 -1.96840 D48 1.19006 0.00014 -0.00003 0.00087 0.00084 1.19091 D49 2.22438 -0.00013 -0.00040 -0.00218 -0.00259 2.22179 D50 -0.90072 -0.00010 -0.00062 -0.00074 -0.00136 -0.90209 D51 -3.08446 0.00001 -0.00046 0.00158 0.00112 -3.08335 D52 -0.00736 -0.00006 0.00048 -0.00383 -0.00335 -0.01070 D53 -0.02801 0.00006 0.00007 -0.00020 -0.00013 -0.02814 D54 3.04910 -0.00002 0.00101 -0.00561 -0.00460 3.04450 D55 0.04710 -0.00013 0.00052 -0.00552 -0.00500 0.04210 D56 3.13847 0.00000 0.00038 -0.00220 -0.00183 3.13665 D57 -3.00788 -0.00019 0.00006 -0.00389 -0.00383 -3.01171 D58 0.08349 -0.00006 -0.00008 -0.00057 -0.00065 0.08284 D59 3.13647 -0.00001 -0.00010 -0.00087 -0.00097 3.13551 D60 -0.06103 -0.00001 -0.00004 0.00138 0.00134 -0.05969 D61 0.05698 0.00006 -0.00100 0.00427 0.00327 0.06025 D62 -3.14052 0.00006 -0.00094 0.00652 0.00558 -3.13495 D63 -3.10080 -0.00004 0.00014 0.00042 0.00056 -3.10024 D64 0.09512 0.00000 -0.00016 0.00022 0.00007 0.09519 D65 0.09749 -0.00003 0.00009 -0.00191 -0.00182 0.09567 D66 -2.98977 0.00000 -0.00021 -0.00210 -0.00231 -2.99208 D67 -0.04235 0.00004 -0.00011 0.00114 0.00103 -0.04132 D68 3.04218 -0.00000 0.00020 0.00136 0.00155 3.04373 D69 3.04236 0.00015 0.00000 0.00343 0.00343 3.04579 D70 -0.04755 0.00001 0.00011 0.00008 0.00019 -0.04736 D71 0.09406 0.00003 0.00034 -0.00171 -0.00137 0.09269 D72 -3.10633 -0.00000 -0.00005 -0.00094 -0.00099 -3.10731 D73 -3.06378 -0.00000 0.00056 -0.00313 -0.00257 -3.06636 D74 0.01901 -0.00003 0.00017 -0.00236 -0.00220 0.01682 D75 0.00140 0.00013 0.00113 -0.00030 0.00083 0.00223 D76 3.13311 0.00007 0.00048 0.00039 0.00087 3.13398 D77 -3.12969 0.00003 0.00016 0.00012 0.00028 -3.12941 D78 0.00202 -0.00003 -0.00050 0.00082 0.00032 0.00234 D79 -3.06232 -0.00006 -0.00029 -0.00220 -0.00249 -3.06482 D80 0.07932 -0.00004 -0.00018 -0.00216 -0.00235 0.07698 D81 0.08969 0.00000 0.00040 -0.00294 -0.00254 0.08715 D82 -3.05185 0.00002 0.00051 -0.00290 -0.00239 -3.05425 D83 -3.13865 0.00001 0.00004 0.00010 0.00014 -3.13851 D84 0.00950 0.00000 -0.00002 0.00021 0.00019 0.00969 D85 0.00289 -0.00000 -0.00006 0.00006 -0.00001 0.00288 D86 -3.13214 -0.00001 -0.00013 0.00017 0.00004 -3.13210 D87 3.13892 -0.00001 -0.00004 -0.00015 -0.00019 3.13873 D88 -0.00121 -0.00001 0.00000 -0.00035 -0.00035 -0.00157 D89 -0.00262 0.00000 0.00006 -0.00011 -0.00005 -0.00267 D90 3.14043 0.00000 0.00011 -0.00032 -0.00021 3.14022 D91 -0.00111 0.00000 0.00002 0.00006 0.00008 -0.00103 D92 -3.14053 -0.00000 -0.00002 0.00007 0.00004 -3.14049 D93 3.13405 0.00001 0.00009 -0.00005 0.00004 3.13408 D94 -0.00537 0.00000 0.00005 -0.00005 -0.00000 -0.00538 D95 -0.00097 -0.00000 0.00003 -0.00014 -0.00010 -0.00107 D96 3.14153 -0.00001 -0.00001 -0.00018 -0.00019 3.14134 D97 3.13846 0.00000 0.00007 -0.00014 -0.00007 3.13840 D98 -0.00223 -0.00000 0.00003 -0.00018 -0.00015 -0.00237 D99 0.00124 0.00000 -0.00003 0.00008 0.00005 0.00129 D100 -3.14124 -0.00000 -0.00005 0.00012 0.00007 -3.14117 D101 -3.14126 0.00001 0.00001 0.00012 0.00013 -3.14113 D102 -0.00055 0.00000 -0.00001 0.00016 0.00015 -0.00040 D103 0.00057 -0.00000 -0.00002 0.00004 0.00002 0.00060 D104 3.14069 -0.00000 -0.00006 0.00025 0.00019 3.14088 D105 -3.14013 0.00000 -0.00000 0.00001 0.00000 -3.14013 D106 -0.00001 -0.00000 -0.00005 0.00021 0.00017 0.00015 Item Value Threshold Converged? Maximum Force 0.001843 0.000002 NO RMS Force 0.000184 0.000001 NO Maximum Displacement 0.061807 0.000006 NO RMS Displacement 0.010458 0.000004 NO Predicted change in Energy=-4.017543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.227489 5.333342 7.763335 2 9 0 -0.215550 7.363828 1.459043 3 9 0 3.034337 10.090565 4.846926 4 8 0 2.779055 5.888177 5.090057 5 1 0 1.832945 5.704204 5.035785 6 7 0 4.853531 6.252286 1.497830 7 7 0 4.813578 8.244830 2.555030 8 7 0 4.709521 7.232043 3.444316 9 7 0 1.915731 7.708159 8.767597 10 7 0 -0.155043 9.200968 15.906436 11 6 0 4.900821 7.605536 1.406835 12 6 0 4.723070 6.055479 2.793920 13 6 0 4.462869 7.499362 4.836201 14 6 0 2.972759 7.279952 5.178525 15 6 0 2.075598 8.049690 4.162797 16 6 0 1.278158 7.342287 3.263770 17 6 0 0.547036 8.052476 2.329074 18 6 0 0.531207 9.445152 2.307068 19 6 0 1.356072 10.134028 3.172420 20 6 0 2.124879 9.434851 4.055535 21 6 0 2.622155 7.809287 6.505219 22 6 0 2.247917 7.095444 7.624923 23 6 0 1.776654 5.495658 9.376652 24 6 0 1.656460 6.838886 9.748605 25 6 0 1.270649 7.321732 11.079880 26 6 0 1.081448 6.443223 12.149517 27 6 0 0.714582 6.919701 13.394041 28 6 0 0.532623 8.292102 13.584031 29 6 0 0.722006 9.179467 12.520567 30 6 0 1.088413 8.693074 11.280486 31 6 0 0.153251 8.787901 14.868578 32 1 0 5.010149 8.132273 0.473307 33 1 0 4.638253 5.111021 3.302764 34 1 0 1.258248 6.263705 3.229529 35 1 0 -0.170119 9.939125 1.641926 36 1 0 2.641486 8.883008 6.626576 37 1 0 1.609005 4.623640 9.986698 38 1 0 1.224840 5.379863 12.021602 39 1 0 0.570185 6.237645 14.218931 40 1 0 0.580611 10.239583 12.672177 41 1 0 1.236960 9.368619 10.451259 42 1 0 4.746270 8.527444 5.027620 43 1 0 5.054890 6.826386 5.453611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059419 0.000000 3 F 5.638051 5.429052 0.000000 4 O 2.785405 4.932491 4.217149 0.000000 5 H 2.780778 4.443396 4.551833 0.965358 0.000000 6 N 6.855443 5.189663 5.409094 4.164147 4.684172 7 N 6.503157 5.222019 3.438782 4.014904 4.636065 8 N 5.330991 5.311779 3.597875 2.870738 3.625156 9 N 2.597209 7.620753 4.722161 4.193085 4.236639 10 N 9.324435 14.563856 11.544536 11.686641 11.590967 11 C 7.260485 5.122343 4.636093 4.584467 5.118223 12 C 5.607538 5.280496 4.832036 3.013209 3.674531 13 C 4.272783 5.771583 2.958911 2.344267 3.190443 14 C 3.320536 4.899682 2.830777 1.407972 1.950008 15 C 4.512814 3.609716 2.356350 2.454955 2.514418 16 C 5.018283 2.342790 3.625407 2.775329 2.476114 17 C 6.304665 1.346375 4.084122 4.158020 3.807129 18 C 7.039545 2.368270 3.623961 5.044792 4.809898 19 C 6.699436 3.616581 2.371167 4.871290 4.829377 20 C 5.529980 4.063067 1.372361 3.751943 3.868313 21 C 2.805159 5.806452 2.850274 2.391226 2.685789 22 C 1.767648 6.645207 4.160105 2.857472 2.968398 23 C 1.682971 8.375408 6.573687 4.419703 4.346238 24 C 2.556176 8.514507 6.041393 4.885298 4.850704 25 C 3.983555 9.735043 7.044626 6.341005 6.282010 26 C 4.667316 10.808142 8.393135 7.281890 7.191389 27 C 6.042373 11.979422 9.406850 8.618714 8.519895 28 C 6.745913 12.183463 9.264451 9.108947 9.025551 29 C 6.300033 11.248683 8.066086 8.383109 8.326680 30 C 4.995562 9.996397 6.865151 7.003365 6.963042 31 C 8.168287 13.489982 10.508620 10.531985 10.440995 32 H 8.289856 5.373091 5.183366 5.597154 6.066824 33 H 5.075225 5.659845 5.454617 2.693512 3.350371 34 H 4.728678 2.552835 4.518332 2.432168 1.976330 35 H 8.027042 2.582182 4.534699 6.082550 5.784903 36 H 3.750165 6.097045 2.186249 3.368802 3.645428 37 H 2.414445 9.141035 7.637807 5.190873 5.072406 38 H 4.374964 10.843361 8.771600 7.121817 7.019730 39 H 6.726005 12.833565 10.428400 9.398807 9.284896 40 H 7.133032 11.603371 8.202289 9.014235 8.969531 41 H 4.948691 9.326785 5.929614 6.575258 6.565858 42 H 4.902109 6.221607 2.325234 3.292349 4.056872 43 H 3.944388 6.634979 3.886589 2.488339 3.437267 6 7 8 9 10 6 N 0.000000 7 N 2.255992 0.000000 8 N 2.183912 1.351812 0.000000 9 N 7.974945 6.876156 6.030694 0.000000 10 N 15.536682 14.278005 13.522022 7.581531 0.000000 11 C 1.357129 1.317065 2.080246 7.943684 15.438445 12 C 1.317423 2.204205 1.344434 6.804214 14.339741 13 C 3.585044 2.425378 1.438625 4.689071 12.114895 14 C 4.259215 3.346988 2.454815 3.765915 11.338498 15 C 4.248484 3.181121 2.849967 4.620215 12.008924 16 C 4.133997 3.717000 3.437877 5.552700 12.858684 17 C 4.741049 4.276849 4.386702 6.591393 13.643926 18 C 5.434312 4.454320 4.863075 6.831726 13.618861 19 C 5.486747 3.988056 4.443092 6.124056 12.857264 20 C 4.910816 3.301025 3.450554 5.022821 12.070485 21 C 5.698880 4.538284 3.749591 2.372260 9.901136 22 C 6.711290 5.797199 4.853414 1.338459 8.876424 23 C 8.492084 7.957096 6.841736 2.299011 7.752346 24 C 8.867957 7.980702 7.015684 1.336127 6.839580 25 C 10.285739 9.277797 8.374707 2.431482 5.372129 26 C 11.301482 10.451256 9.463914 3.705870 4.821671 27 C 12.613333 11.663699 10.726328 4.844420 3.503221 28 C 12.996436 11.830793 11.017442 5.044999 2.586984 29 C 12.130071 10.813253 10.103023 4.204106 3.497683 30 C 10.762616 9.497966 8.755146 2.822963 4.817007 31 C 14.397877 13.177140 12.397340 6.441594 1.158801 32 H 2.146748 2.094011 3.118924 8.862875 16.309592 33 H 2.146303 3.226547 2.126935 6.634883 14.090988 34 H 3.990610 4.125552 3.590975 5.760984 13.089266 35 H 6.233025 5.342437 5.864110 7.752623 14.283604 36 H 6.173968 4.658620 4.138747 2.547736 9.697292 37 H 9.232568 8.866340 7.695435 3.330847 7.688114 38 H 11.165943 10.521552 9.441578 4.060399 5.621109 39 H 13.422879 12.573057 11.585131 5.804304 3.486390 40 H 12.610409 11.146915 10.547351 4.841115 3.475678 41 H 10.146675 8.741026 8.106842 2.460198 5.632471 42 H 4.200865 2.489598 2.046036 4.761366 11.950948 43 H 4.002292 3.236044 2.078726 4.649124 11.918205 11 12 13 14 15 11 C 0.000000 12 C 2.087649 0.000000 13 C 3.458848 2.514640 0.000000 14 C 4.248419 3.201447 1.544588 0.000000 15 C 3.971710 3.586058 2.540747 1.558556 0.000000 16 C 4.079362 3.707297 3.555221 2.557702 1.394481 17 C 4.472776 4.652241 4.682453 3.821033 2.387268 18 C 4.825779 5.412821 5.063653 4.346784 2.788582 19 C 4.698490 5.302311 4.400207 3.844982 2.417236 20 C 4.250630 4.445495 3.133967 2.573635 1.390181 21 C 5.588144 4.611228 2.503977 1.470795 2.417325 22 C 6.779580 5.526889 3.584150 2.558184 3.595358 23 C 8.816461 7.233749 5.643250 4.715787 5.813496 24 C 8.983249 7.641039 5.695952 4.776277 5.730880 25 C 10.335690 9.065304 7.014652 6.142061 7.001707 26 C 11.460532 10.046837 8.126132 7.271307 8.207117 27 C 12.715662 11.365624 9.360677 8.527828 9.399208 28 C 12.955178 11.789352 9.622879 8.810860 9.549827 29 C 11.977261 10.971576 8.710126 7.910729 8.541717 30 C 10.639839 9.601533 7.371614 6.540765 7.214567 31 C 14.323265 13.196466 10.994622 10.203953 10.902023 32 H 1.077442 3.127417 4.442403 5.197738 4.714949 33 H 3.144215 1.076158 2.843654 3.316114 3.992823 34 H 4.288480 3.498300 3.791813 2.787632 2.174579 35 H 5.587069 6.352409 6.133548 5.427376 3.868850 36 H 5.829427 5.197804 2.904712 2.185494 2.661739 37 H 9.661356 7.967660 6.553009 5.659889 6.772987 38 H 11.451625 9.891621 8.161316 7.313909 8.343415 39 H 13.593209 12.157734 10.236236 9.412105 10.328389 40 H 12.349508 11.499855 9.164238 8.404560 8.912922 41 H 9.916347 9.042384 6.740140 5.931042 6.479788 42 H 3.739503 3.331751 1.083471 2.173557 2.847570 43 H 4.123979 2.788970 1.088384 2.148642 3.469705 16 17 18 19 20 16 C 0.000000 17 C 1.382955 0.000000 18 C 2.428015 1.392940 0.000000 19 C 2.794321 2.387180 1.379777 0.000000 20 C 2.392206 2.716839 2.365805 1.363747 0.000000 21 C 3.539972 4.669630 4.967151 4.256165 2.981726 22 C 4.474485 5.644017 6.061997 5.463805 4.269484 23 C 6.405143 7.597212 8.193208 7.757826 6.629690 24 C 6.515337 7.599544 7.964628 7.361685 6.274512 25 C 7.816140 8.811027 9.056374 8.393106 7.384876 26 C 8.933281 9.965761 10.304763 9.710084 8.692015 27 C 10.154732 11.124061 11.372444 10.734288 9.773567 28 C 10.390657 11.257517 11.335758 10.605301 9.727970 29 C 9.453720 10.255109 10.218735 9.418125 8.584290 30 C 8.131934 8.990619 9.022102 8.239462 7.336512 31 C 11.748480 12.567222 12.584369 11.834650 11.010347 32 H 4.726364 4.834213 5.014704 4.964324 4.780570 33 H 4.033647 5.132085 6.053424 6.001692 5.057591 34 H 1.079309 2.125169 3.391332 3.871980 3.389617 35 H 3.386953 2.132118 1.085486 2.170174 3.368504 36 H 3.942201 4.852322 4.840190 3.892112 2.679863 37 H 7.259356 8.457180 9.131557 8.767139 7.654578 38 H 8.975164 10.077071 10.553666 10.046259 8.983942 39 H 11.033450 12.027587 12.336211 11.739882 10.767257 40 H 9.869094 10.571866 10.395626 9.531940 8.790841 41 H 7.467779 8.257004 8.175071 7.319941 6.457405 42 H 4.067377 5.014111 5.100034 4.185251 2.939392 43 H 4.396050 5.620211 6.101015 5.461281 4.164573 21 22 23 24 25 21 C 0.000000 22 C 1.379624 0.000000 23 C 3.783236 2.418669 0.000000 24 C 3.520483 2.219385 1.398949 0.000000 25 C 4.794976 3.597636 2.547857 1.467747 0.000000 26 C 6.008162 4.717837 3.011639 2.500313 1.397032 27 C 7.203198 5.971995 4.392643 3.766014 2.413748 28 C 7.396542 6.315472 5.202860 4.252686 2.785153 29 C 6.455414 5.535240 4.956505 3.746371 2.414077 30 C 5.092800 4.154516 3.784406 2.471304 1.397866 31 C 8.774904 7.728037 6.605721 5.680881 4.213367 32 H 6.495445 7.736314 9.832435 9.947424 11.275647 33 H 4.647689 5.322848 6.725237 7.309274 8.758512 34 H 3.870299 4.581564 6.216572 6.556506 7.921338 35 H 5.998718 7.051927 9.130187 8.869392 9.899572 36 H 1.080730 2.084940 4.448032 3.859504 4.914131 37 H 4.826542 3.477931 1.077347 2.228509 2.930739 38 H 6.187493 4.829150 2.704379 2.735243 2.158656 39 H 8.135232 6.857955 5.045174 4.639536 3.394044 40 H 6.935821 6.175783 5.898799 4.611883 3.394911 41 H 4.463353 3.765306 4.055352 2.658806 2.141505 42 H 2.685314 3.877934 6.076547 5.889470 7.082621 43 H 2.826690 3.558945 5.282795 5.476903 6.798584 26 27 28 29 30 26 C 0.000000 27 C 1.382195 0.000000 28 C 2.403621 1.397387 0.000000 29 C 2.784584 2.422716 1.397941 0.000000 30 C 2.411865 2.784190 2.403331 1.381533 0.000000 31 C 3.708417 2.445306 1.428215 2.447439 3.709167 32 H 12.434688 13.669952 13.855139 12.830482 11.510414 33 H 9.627599 10.977268 11.518678 10.810049 9.438036 34 H 8.923546 10.200157 10.576230 9.752570 8.411218 35 H 11.144380 12.166011 12.075612 10.941563 9.799918 36 H 6.236116 7.305211 7.294015 6.205757 4.909887 37 H 2.875236 4.204982 5.249478 5.287988 4.301766 38 H 1.080583 2.124866 3.376610 3.865075 3.397827 39 H 2.141525 1.080044 2.150652 3.400266 3.864214 40 H 3.864759 3.400095 2.150921 1.080196 2.141579 41 H 3.386178 3.863941 3.386626 2.140792 1.079835 42 H 8.276250 9.425303 9.540565 8.530187 7.246080 43 H 7.795525 9.049719 9.418225 8.617004 7.291772 31 32 33 34 35 31 C 0.000000 32 H 15.206680 0.000000 33 H 12.938422 4.155971 0.000000 34 H 11.960771 5.016480 3.571902 0.000000 35 H 13.280595 5.609417 7.013517 4.250815 0.000000 36 H 8.609933 6.636030 5.409500 4.507109 5.819557 37 H 6.579745 10.694994 7.354513 6.962196 10.052605 38 H 4.568184 12.460635 9.367059 8.836449 11.422366 39 H 2.664523 14.568633 11.703896 11.010952 13.131263 40 H 2.667244 13.148156 11.425959 10.267931 11.059851 41 H 4.585233 10.738950 8.988711 7.860937 8.939223 42 H 10.863153 4.579035 3.828674 4.530336 6.134056 43 H 10.794221 5.148861 2.782482 4.435949 7.177660 36 37 38 39 40 36 H 0.000000 37 H 5.522558 0.000000 38 H 6.586745 2.204606 0.000000 39 H 8.302535 4.647145 2.447983 0.000000 40 H 6.529686 6.309374 4.945216 4.290462 0.000000 41 H 4.103256 4.782160 4.286758 4.943980 2.474237 42 H 2.667058 7.048018 8.439402 10.351959 8.872620 43 H 3.380837 6.105333 7.739523 9.863571 9.152966 41 42 43 41 H 0.000000 42 H 6.514499 0.000000 43 H 6.783512 1.780537 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356020 0.0584924 0.0557381 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.9594810945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.9242636762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.011310 -0.007545 0.006210 Rot= 1.000000 0.000187 0.000002 -0.000414 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1216 917. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80150368 A.U. after 11 cycles NFock= 11 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 0.000083777 0.000107830 0.000300784 2 9 -0.000129817 -0.000195788 -0.000007536 3 9 0.000024922 0.000063254 -0.000378010 4 8 -0.000464447 -0.000274908 0.000181559 5 1 0.000486656 -0.000009923 -0.000032401 6 7 -0.000106162 -0.000884244 -0.000302286 7 7 -0.000064663 0.000961510 0.000468020 8 7 0.000280982 0.000155444 -0.001202041 9 7 0.000017289 0.000037027 -0.000261542 10 7 -0.000041079 -0.000306225 0.000335466 11 6 0.000018053 -0.000585409 0.001434822 12 6 -0.000011553 0.000139224 -0.000407452 13 6 0.000004379 0.000232538 0.000087683 14 6 -0.000066636 0.000163461 0.000108907 15 6 -0.000256893 -0.000008473 -0.000170681 16 6 0.000118890 0.000122766 -0.000104487 17 6 0.000142380 -0.000080131 -0.000130301 18 6 0.000073752 0.000167919 -0.000000788 19 6 0.000156006 0.000173938 0.000179777 20 6 -0.000318981 0.000158800 0.000171068 21 6 0.000033716 -0.000255807 0.000022893 22 6 -0.000027348 -0.000041711 -0.000089960 23 6 -0.000101953 -0.000008293 -0.000253494 24 6 0.000144223 -0.000145406 0.000220837 25 6 -0.000020625 0.000054589 0.000089798 26 6 0.000026722 -0.000290428 -0.000006078 27 6 -0.000015950 -0.000127977 0.000149673 28 6 0.000018020 -0.000499299 0.000157985 29 6 -0.000036614 0.000350898 0.000016581 30 6 -0.000006733 0.000064304 0.000043704 31 6 0.000077383 0.000695659 -0.000643169 32 1 -0.000069028 -0.000075183 0.000210629 33 1 0.000032921 0.000094504 -0.000087659 34 1 -0.000017883 0.000098899 0.000065951 35 1 0.000004962 -0.000046877 0.000066349 36 1 -0.000001978 -0.000122444 0.000007789 37 1 0.000005953 0.000034783 -0.000091475 38 1 -0.000048533 0.000152494 0.000058073 39 1 0.000027299 0.000015888 -0.000111851 40 1 0.000027263 -0.000079687 -0.000056878 41 1 -0.000037279 0.000001844 0.000112613 42 1 0.000103612 -0.000146977 -0.000016301 43 1 -0.000065006 0.000137614 -0.000136570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434822 RMS 0.000276012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161431 RMS 0.000205181 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.60D-05 DEPred=-4.02D-05 R= 3.98D-01 Trust test= 3.98D-01 RLast= 5.25D-02 DXMaxT set to 3.34D-01 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00344 0.00867 0.01119 0.01205 0.01231 Eigenvalues --- 0.01310 0.01478 0.01629 0.01706 0.01716 Eigenvalues --- 0.01780 0.01842 0.01874 0.02011 0.02090 Eigenvalues --- 0.02122 0.02125 0.02153 0.02159 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02246 0.02256 Eigenvalues --- 0.02258 0.02260 0.02274 0.02288 0.02345 Eigenvalues --- 0.02364 0.02497 0.02505 0.02547 0.02599 Eigenvalues --- 0.03513 0.04883 0.05511 0.06816 0.06927 Eigenvalues --- 0.07754 0.08061 0.09242 0.11960 0.12651 Eigenvalues --- 0.15646 0.15982 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16006 0.16020 0.16064 Eigenvalues --- 0.16174 0.17038 0.19328 0.21497 0.22045 Eigenvalues --- 0.22195 0.22980 0.23472 0.23492 0.23581 Eigenvalues --- 0.23747 0.24025 0.24531 0.24917 0.24955 Eigenvalues --- 0.24990 0.24994 0.25115 0.25481 0.25822 Eigenvalues --- 0.26613 0.27826 0.28269 0.31600 0.34152 Eigenvalues --- 0.34839 0.34913 0.35448 0.35599 0.35796 Eigenvalues --- 0.35817 0.35878 0.35903 0.35954 0.36024 Eigenvalues --- 0.36077 0.36305 0.36369 0.36713 0.37434 Eigenvalues --- 0.40210 0.41309 0.42156 0.42850 0.42964 Eigenvalues --- 0.43955 0.44005 0.44899 0.46078 0.46166 Eigenvalues --- 0.46918 0.47261 0.47325 0.47390 0.48673 Eigenvalues --- 0.48954 0.50254 0.51997 0.52360 0.52880 Eigenvalues --- 0.54102 0.54269 0.54747 0.56429 0.56954 Eigenvalues --- 0.60531 0.66818 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.62806502D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76771 0.34738 -0.01446 -0.10063 Iteration 1 RMS(Cart)= 0.00848402 RMS(Int)= 0.00002043 Iteration 2 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34037 -0.00010 0.00019 -0.00076 -0.00056 3.33981 R2 3.18035 -0.00024 0.00042 -0.00105 -0.00063 3.17972 R3 2.54428 0.00018 -0.00016 0.00056 0.00040 2.54468 R4 2.59339 -0.00017 -0.00043 0.00011 -0.00032 2.59307 R5 1.82426 -0.00047 0.00016 -0.00081 -0.00065 1.82361 R6 2.66068 0.00027 0.00008 -0.00008 -0.00001 2.66067 R7 2.56460 0.00025 -0.00004 0.00031 0.00027 2.56488 R8 2.48957 -0.00077 -0.00001 -0.00038 -0.00039 2.48918 R9 2.55455 -0.00076 0.00005 -0.00073 -0.00068 2.55388 R10 2.48889 -0.00010 0.00003 -0.00010 -0.00007 2.48882 R11 2.54061 0.00020 0.00001 0.00000 0.00001 2.54063 R12 2.71861 -0.00007 -0.00005 0.00015 0.00010 2.71871 R13 2.52932 -0.00002 -0.00007 0.00003 -0.00004 2.52928 R14 2.52491 0.00025 0.00023 0.00011 0.00034 2.52525 R15 2.18982 0.00020 -0.00002 0.00013 0.00011 2.18993 R16 2.03607 -0.00023 0.00005 -0.00038 -0.00033 2.03574 R17 2.03364 -0.00013 0.00009 -0.00033 -0.00024 2.03340 R18 2.91885 0.00012 -0.00010 0.00042 0.00032 2.91916 R19 2.04746 -0.00011 0.00017 -0.00044 -0.00027 2.04719 R20 2.05675 -0.00020 0.00007 -0.00043 -0.00036 2.05639 R21 2.94524 0.00054 -0.00026 0.00188 0.00162 2.94687 R22 2.77940 -0.00016 0.00003 -0.00066 -0.00062 2.77878 R23 2.63519 -0.00014 0.00005 -0.00027 -0.00022 2.63497 R24 2.62706 0.00032 -0.00036 0.00075 0.00039 2.62745 R25 2.61341 -0.00007 0.00005 -0.00020 -0.00015 2.61326 R26 2.03960 -0.00010 0.00002 -0.00022 -0.00021 2.03939 R27 2.63227 0.00019 0.00005 0.00021 0.00026 2.63253 R28 2.60740 0.00006 -0.00026 0.00045 0.00019 2.60759 R29 2.05127 -0.00007 0.00000 -0.00011 -0.00011 2.05116 R30 2.57711 -0.00013 -0.00009 0.00007 -0.00002 2.57709 R31 2.60711 -0.00006 0.00034 -0.00033 0.00000 2.60711 R32 2.04228 -0.00012 0.00008 -0.00021 -0.00013 2.04215 R33 2.64363 -0.00001 -0.00029 0.00033 0.00004 2.64367 R34 2.03589 -0.00008 0.00004 -0.00018 -0.00014 2.03575 R35 2.77364 0.00015 -0.00003 0.00023 0.00020 2.77384 R36 2.64001 0.00012 -0.00004 0.00023 0.00019 2.64020 R37 2.64158 0.00012 -0.00007 0.00017 0.00010 2.64169 R38 2.61197 -0.00002 0.00005 -0.00004 0.00001 2.61198 R39 2.04201 -0.00016 0.00008 -0.00039 -0.00031 2.04169 R40 2.64068 0.00010 -0.00003 0.00014 0.00010 2.64078 R41 2.04099 -0.00010 0.00005 -0.00025 -0.00020 2.04079 R42 2.64172 0.00005 -0.00004 0.00013 0.00009 2.64181 R43 2.69894 -0.00015 0.00005 -0.00025 -0.00020 2.69874 R44 2.61072 -0.00012 0.00008 -0.00019 -0.00011 2.61061 R45 2.04127 -0.00009 0.00004 -0.00023 -0.00019 2.04109 R46 2.04059 -0.00009 0.00005 -0.00021 -0.00016 2.04043 A1 1.55281 0.00009 0.00015 -0.00003 0.00012 1.55293 A2 1.90366 0.00019 -0.00035 0.00150 0.00115 1.90481 A3 1.79095 -0.00088 0.00011 -0.00193 -0.00182 1.78912 A4 1.78743 -0.00113 0.00019 -0.00246 -0.00227 1.78515 A5 1.91414 0.00069 -0.00016 0.00151 0.00134 1.91548 A6 2.10651 -0.00031 0.00018 -0.00065 -0.00047 2.10604 A7 2.25544 -0.00039 -0.00012 -0.00083 -0.00095 2.25449 A8 1.95752 0.00001 0.00025 -0.00031 -0.00006 1.95746 A9 2.00782 0.00116 -0.00018 0.00265 0.00247 2.01029 A10 2.15209 -0.00054 0.00005 -0.00117 -0.00112 2.15098 A11 2.12323 -0.00062 0.00014 -0.00147 -0.00134 2.12189 A12 1.92431 0.00016 0.00005 0.00024 0.00028 1.92459 A13 2.21942 -0.00011 0.00000 -0.00017 -0.00017 2.21925 A14 2.13945 -0.00004 -0.00004 -0.00007 -0.00011 2.13934 A15 1.93204 -0.00007 0.00021 -0.00027 -0.00006 1.93197 A16 1.87801 0.00005 0.00020 0.00029 0.00049 1.87850 A17 1.91844 -0.00008 -0.00017 -0.00071 -0.00088 1.91756 A18 1.92621 0.00015 0.00003 0.00119 0.00122 1.92743 A19 1.88725 0.00000 -0.00036 0.00002 -0.00034 1.88691 A20 1.92220 -0.00006 0.00009 -0.00053 -0.00044 1.92176 A21 1.83301 -0.00008 0.00018 -0.00087 -0.00070 1.83231 A22 1.94771 0.00011 -0.00014 0.00094 0.00081 1.94852 A23 1.96020 -0.00016 0.00113 -0.00176 -0.00064 1.95956 A24 1.91850 -0.00000 -0.00061 0.00105 0.00045 1.91895 A25 1.95925 0.00004 -0.00002 -0.00019 -0.00022 1.95904 A26 1.84720 0.00010 -0.00056 0.00089 0.00033 1.84753 A27 2.09301 -0.00017 0.00057 -0.00118 -0.00060 2.09241 A28 2.11996 0.00031 -0.00099 0.00185 0.00085 2.12081 A29 2.06688 -0.00014 0.00039 -0.00064 -0.00025 2.06663 A30 2.06866 0.00015 0.00002 0.00029 0.00030 2.06896 A31 2.13880 -0.00011 -0.00000 -0.00037 -0.00038 2.13842 A32 2.07372 -0.00004 -0.00003 0.00020 0.00017 2.07389 A33 2.06408 -0.00012 0.00014 -0.00048 -0.00034 2.06374 A34 2.08833 0.00020 -0.00002 0.00053 0.00051 2.08884 A35 2.12954 -0.00008 -0.00014 -0.00010 -0.00024 2.12930 A36 2.07427 0.00004 -0.00040 0.00061 0.00021 2.07448 A37 2.06236 -0.00004 0.00021 -0.00040 -0.00019 2.06217 A38 2.14522 -0.00000 0.00017 -0.00021 -0.00004 2.14518 A39 2.07966 -0.00009 0.00090 -0.00125 -0.00035 2.07931 A40 2.04325 0.00019 -0.00017 0.00066 0.00048 2.04373 A41 2.09677 -0.00031 0.00097 -0.00186 -0.00089 2.09588 A42 2.14220 0.00011 -0.00081 0.00107 0.00026 2.14246 A43 2.22753 -0.00007 0.00077 -0.00081 -0.00004 2.22749 A44 2.04271 0.00006 -0.00043 0.00050 0.00007 2.04278 A45 2.01283 0.00001 -0.00034 0.00032 -0.00003 2.01280 A46 1.96776 -0.00004 -0.00029 0.00037 0.00008 1.96784 A47 2.19257 -0.00001 0.00041 -0.00055 -0.00014 2.19243 A48 2.12157 0.00005 -0.00010 0.00012 0.00003 2.12159 A49 1.95034 0.00007 -0.00016 0.00035 0.00019 1.95053 A50 2.10184 -0.00009 0.00012 -0.00056 -0.00044 2.10140 A51 2.23096 0.00002 0.00003 0.00023 0.00026 2.23123 A52 1.99631 -0.00013 0.00005 -0.00036 -0.00032 1.99599 A53 2.09778 0.00013 -0.00010 0.00039 0.00029 2.09807 A54 2.18905 0.00000 0.00007 -0.00005 0.00001 2.18906 A55 2.12138 -0.00006 0.00008 -0.00035 -0.00027 2.12112 A56 2.07963 0.00002 0.00000 0.00009 0.00009 2.07973 A57 2.08217 0.00003 -0.00009 0.00026 0.00017 2.08234 A58 2.10431 -0.00005 0.00004 -0.00017 -0.00013 2.10418 A59 2.10623 0.00007 -0.00012 0.00038 0.00027 2.10649 A60 2.07264 -0.00002 0.00008 -0.00021 -0.00014 2.07250 A61 2.08926 -0.00006 0.00008 -0.00031 -0.00023 2.08902 A62 2.10073 -0.00003 0.00005 -0.00022 -0.00017 2.10056 A63 2.09320 0.00009 -0.00013 0.00053 0.00040 2.09360 A64 2.09710 0.00014 -0.00015 0.00062 0.00047 2.09757 A65 2.09187 0.00012 0.00019 -0.00022 -0.00004 2.09183 A66 2.09421 -0.00027 -0.00004 -0.00039 -0.00043 2.09378 A67 2.08897 -0.00011 0.00009 -0.00045 -0.00036 2.08861 A68 2.09262 0.00010 -0.00013 0.00056 0.00044 2.09305 A69 2.10160 0.00001 0.00004 -0.00012 -0.00008 2.10152 A70 2.10456 0.00005 0.00003 0.00005 0.00007 2.10463 A71 2.07784 0.00005 -0.00011 0.00046 0.00034 2.07818 A72 2.10079 -0.00010 0.00009 -0.00050 -0.00042 2.10037 A73 3.15164 -0.00089 -0.00902 -0.00163 -0.01065 3.14099 A74 3.14101 0.00002 0.00001 0.00056 0.00057 3.14158 D1 -0.00605 0.00007 -0.00175 0.00410 0.00235 -0.00370 D2 3.08157 0.00004 -0.00137 0.00283 0.00146 3.08303 D3 0.00210 -0.00009 0.00180 -0.00451 -0.00271 -0.00061 D4 3.13458 -0.00003 0.00059 -0.00149 -0.00091 3.13367 D5 -2.85435 -0.00001 0.00021 -0.00181 -0.00160 -2.85595 D6 -0.77642 0.00001 -0.00048 -0.00058 -0.00106 -0.77748 D7 1.29467 0.00009 -0.00053 0.00001 -0.00051 1.29416 D8 0.00431 -0.00006 -0.00078 -0.00014 -0.00092 0.00339 D9 3.13673 0.00004 0.00009 0.00057 0.00066 3.13739 D10 -0.01232 0.00004 0.00036 0.00024 0.00060 -0.01172 D11 3.13125 0.00003 -0.00011 0.00084 0.00073 3.13198 D12 -0.01271 -0.00003 -0.00057 0.00016 -0.00041 -0.01312 D13 -3.03789 0.00003 0.00029 -0.00002 0.00027 -3.03762 D14 0.00519 0.00006 0.00085 -0.00002 0.00083 0.00602 D15 -3.12740 -0.00004 -0.00000 -0.00071 -0.00071 -3.12811 D16 0.01656 0.00001 0.00013 -0.00024 -0.00011 0.01645 D17 -3.12690 0.00002 0.00057 -0.00081 -0.00023 -3.12714 D18 3.02885 -0.00004 -0.00080 0.00000 -0.00080 3.02806 D19 -0.11461 -0.00003 -0.00035 -0.00057 -0.00092 -0.11553 D20 1.75340 0.00012 -0.00018 0.00165 0.00147 1.75486 D21 -0.35272 -0.00006 -0.00047 0.00017 -0.00030 -0.35302 D22 -2.44604 0.00002 -0.00060 0.00105 0.00044 -2.44560 D23 -1.24653 0.00011 0.00086 0.00125 0.00211 -1.24442 D24 2.93054 -0.00007 0.00057 -0.00023 0.00035 2.93088 D25 0.83722 0.00001 0.00044 0.00065 0.00109 0.83831 D26 0.00844 -0.00004 0.00119 -0.00249 -0.00130 0.00715 D27 -3.08167 -0.00001 0.00081 -0.00125 -0.00044 -3.08210 D28 -0.00694 -0.00003 0.00020 -0.00102 -0.00082 -0.00775 D29 -3.13925 0.00001 -0.00057 0.00120 0.00064 -3.13861 D30 1.21762 -0.00003 -0.00795 -0.00014 -0.00808 1.20953 D31 -0.87979 -0.00012 -0.00757 -0.00130 -0.00887 -0.88866 D32 -2.93079 -0.00026 -0.00646 -0.00298 -0.00944 -2.94023 D33 -2.98835 0.00009 -0.00754 0.00081 -0.00673 -2.99508 D34 1.19743 -0.00000 -0.00717 -0.00035 -0.00752 1.18991 D35 -0.85357 -0.00015 -0.00606 -0.00203 -0.00809 -0.86166 D36 -0.88481 0.00011 -0.00764 0.00088 -0.00675 -0.89157 D37 -2.98222 0.00002 -0.00726 -0.00028 -0.00754 -2.98977 D38 1.24997 -0.00012 -0.00616 -0.00196 -0.00811 1.24185 D39 -0.06413 0.00000 0.00267 -0.00402 -0.00134 -0.06547 D40 -3.11664 0.00004 0.00301 -0.00438 -0.00137 -3.11801 D41 1.96226 -0.00002 0.00243 -0.00387 -0.00144 1.96082 D42 -1.09025 0.00001 0.00277 -0.00423 -0.00146 -1.09172 D43 -2.20144 0.00008 0.00174 -0.00299 -0.00125 -2.20269 D44 1.02923 0.00011 0.00208 -0.00335 -0.00127 1.02796 D45 0.09246 -0.00007 0.00078 -0.00057 0.00021 0.09267 D46 -3.03141 -0.00008 0.00081 -0.00127 -0.00046 -3.03187 D47 -1.96840 0.00012 -0.00020 0.00188 0.00168 -1.96672 D48 1.19091 0.00010 -0.00017 0.00118 0.00101 1.19192 D49 2.22179 0.00004 0.00091 0.00014 0.00105 2.22284 D50 -0.90209 0.00002 0.00094 -0.00056 0.00038 -0.90171 D51 -3.08335 0.00000 0.00033 -0.00054 -0.00021 -3.08355 D52 -0.01070 0.00005 0.00001 0.00153 0.00154 -0.00916 D53 -0.02814 -0.00001 -0.00006 -0.00007 -0.00013 -0.02827 D54 3.04450 0.00004 -0.00038 0.00201 0.00162 3.04612 D55 0.04210 0.00020 0.00020 0.00350 0.00371 0.04581 D56 3.13665 -0.00002 -0.00008 0.00024 0.00016 3.13681 D57 -3.01171 0.00023 0.00053 0.00318 0.00371 -3.00800 D58 0.08284 0.00001 0.00025 -0.00009 0.00016 0.08300 D59 3.13551 0.00007 0.00021 0.00098 0.00119 3.13670 D60 -0.05969 0.00000 -0.00023 -0.00010 -0.00033 -0.06002 D61 0.06025 0.00003 0.00053 -0.00100 -0.00047 0.05977 D62 -3.13495 -0.00004 0.00008 -0.00207 -0.00200 -3.13694 D63 -3.10024 -0.00006 -0.00019 -0.00057 -0.00076 -3.10100 D64 0.09519 -0.00003 0.00026 -0.00068 -0.00042 0.09477 D65 0.09567 0.00003 0.00026 0.00055 0.00081 0.09648 D66 -2.99208 0.00005 0.00071 0.00044 0.00115 -2.99093 D67 -0.04132 -0.00004 -0.00005 -0.00073 -0.00078 -0.04211 D68 3.04373 -0.00006 -0.00053 -0.00062 -0.00115 3.04258 D69 3.04579 -0.00020 -0.00052 -0.00279 -0.00330 3.04248 D70 -0.04736 0.00002 -0.00019 0.00050 0.00031 -0.04706 D71 0.09269 0.00003 -0.00018 0.00113 0.00095 0.09364 D72 -3.10731 -0.00001 0.00022 -0.00024 -0.00002 -3.10733 D73 -3.06636 0.00004 -0.00021 0.00182 0.00161 -3.06475 D74 0.01682 0.00001 0.00019 0.00045 0.00064 0.01746 D75 0.00223 0.00009 -0.00157 0.00422 0.00265 0.00488 D76 3.13398 0.00005 -0.00075 0.00186 0.00111 3.13509 D77 -3.12941 0.00003 -0.00025 0.00093 0.00069 -3.12872 D78 0.00234 -0.00002 0.00057 -0.00142 -0.00086 0.00149 D79 -3.06482 -0.00004 0.00089 -0.00181 -0.00092 -3.06574 D80 0.07698 -0.00004 0.00072 -0.00143 -0.00071 0.07627 D81 0.08715 0.00001 0.00003 0.00068 0.00070 0.08785 D82 -3.05425 0.00001 -0.00014 0.00106 0.00092 -3.05333 D83 -3.13851 0.00000 -0.00008 0.00016 0.00008 -3.13843 D84 0.00969 -0.00000 -0.00000 -0.00009 -0.00009 0.00959 D85 0.00288 -0.00001 0.00008 -0.00022 -0.00014 0.00275 D86 -3.13210 -0.00001 0.00016 -0.00047 -0.00031 -3.13241 D87 3.13873 -0.00000 0.00009 -0.00016 -0.00007 3.13867 D88 -0.00157 0.00000 0.00007 -0.00003 0.00003 -0.00153 D89 -0.00267 0.00000 -0.00007 0.00021 0.00014 -0.00252 D90 3.14022 0.00001 -0.00010 0.00034 0.00024 3.14046 D91 -0.00103 0.00000 -0.00004 0.00009 0.00005 -0.00098 D92 -3.14049 -0.00000 0.00002 -0.00008 -0.00006 -3.14055 D93 3.13408 0.00001 -0.00012 0.00034 0.00022 3.13430 D94 -0.00538 0.00001 -0.00006 0.00017 0.00011 -0.00526 D95 -0.00107 0.00000 -0.00002 0.00006 0.00004 -0.00103 D96 3.14134 -0.00000 0.00005 -0.00011 -0.00005 3.14129 D97 3.13840 0.00000 -0.00008 0.00022 0.00014 3.13854 D98 -0.00237 0.00000 -0.00001 0.00006 0.00005 -0.00232 D99 0.00129 -0.00000 0.00003 -0.00006 -0.00004 0.00125 D100 -3.14117 -0.00000 0.00004 -0.00013 -0.00008 -3.14125 D101 -3.14113 0.00000 -0.00004 0.00010 0.00006 -3.14107 D102 -0.00040 0.00000 -0.00003 0.00004 0.00001 -0.00039 D103 0.00060 -0.00000 0.00002 -0.00007 -0.00006 0.00054 D104 3.14088 -0.00001 0.00004 -0.00020 -0.00016 3.14072 D105 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D106 0.00015 -0.00000 0.00003 -0.00013 -0.00011 0.00004 Item Value Threshold Converged? Maximum Force 0.001161 0.000002 NO RMS Force 0.000205 0.000001 NO Maximum Displacement 0.055174 0.000006 NO RMS Displacement 0.008485 0.000004 NO Predicted change in Energy=-1.793765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232817 5.337959 7.761352 2 9 0 -0.216402 7.367158 1.457036 3 9 0 3.029926 10.099651 4.843309 4 8 0 2.779544 5.894773 5.088898 5 1 0 1.834168 5.708521 5.035770 6 7 0 4.857332 6.231504 1.508187 7 7 0 4.815441 8.234609 2.549205 8 7 0 4.710959 7.228703 3.445676 9 7 0 1.916403 7.711436 8.766769 10 7 0 -0.156351 9.182912 15.911735 11 6 0 4.904650 7.584208 1.407461 12 6 0 4.725718 6.046455 2.805681 13 6 0 4.461757 7.506915 4.835027 14 6 0 2.971511 7.286803 5.177064 15 6 0 2.073166 8.056734 4.161211 16 6 0 1.277661 7.348457 3.261336 17 6 0 0.545313 8.057480 2.326829 18 6 0 0.526170 9.450272 2.306158 19 6 0 1.349564 10.140577 3.171928 20 6 0 2.119475 9.442264 4.054747 21 6 0 2.621037 7.814856 6.503938 22 6 0 2.248796 7.099858 7.623572 23 6 0 1.779648 5.498322 9.373862 24 6 0 1.658756 6.841051 9.747465 25 6 0 1.272157 7.322116 11.079270 26 6 0 1.083726 6.441927 12.147791 27 6 0 0.716034 6.916514 13.392797 28 6 0 0.532495 8.288583 13.584057 29 6 0 0.720950 9.177699 12.521829 30 6 0 1.088173 8.693060 11.281367 31 6 0 0.152231 8.782646 14.868891 32 1 0 5.014253 8.103076 0.469767 33 1 0 4.640972 5.106641 3.322799 34 1 0 1.259130 6.269944 3.227552 35 1 0 -0.176742 9.943007 1.641868 36 1 0 2.639245 8.888448 6.625990 37 1 0 1.612863 4.625368 9.982675 38 1 0 1.228136 5.379005 12.018771 39 1 0 0.572219 6.233240 14.216643 40 1 0 0.578268 10.237401 12.674416 41 1 0 1.235844 9.369931 10.453179 42 1 0 4.744018 8.536472 5.019251 43 1 0 5.053968 6.839444 5.457873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061212 0.000000 3 F 5.641283 5.428812 0.000000 4 O 2.784056 4.932953 4.219479 0.000000 5 H 2.779395 4.445587 4.555096 0.965013 0.000000 6 N 6.840218 5.199528 5.424483 4.153563 4.675134 7 N 6.498232 5.221565 3.453890 4.008709 4.631643 8 N 5.323642 5.315331 3.608544 2.865294 3.621503 9 N 2.596993 7.622308 4.726209 4.191898 4.235420 10 N 9.323118 14.568421 11.554343 11.686109 11.589658 11 C 7.249570 5.125889 4.652643 4.574193 5.109861 12 C 5.592424 5.290335 4.843143 3.003944 3.667228 13 C 4.270354 5.771960 2.961839 2.343777 3.190414 14 C 3.319972 4.899780 2.833181 1.407968 1.950510 15 C 4.514227 3.609736 2.356726 2.456349 2.517156 16 C 5.020416 2.342663 3.625209 2.776479 2.479456 17 C 6.306942 1.346585 4.083679 4.159101 3.810133 18 C 7.041513 2.368921 3.623205 5.046079 4.812726 19 C 6.701350 3.617313 2.370402 4.873035 4.832377 20 C 5.531464 4.063310 1.372191 3.753645 3.871000 21 C 2.804786 5.807125 2.853974 2.390435 2.685391 22 C 1.767350 6.646414 4.163987 2.856308 2.967230 23 C 1.682636 8.375732 6.577335 4.417904 4.343523 24 C 2.556066 8.516114 6.045604 4.884041 4.849068 25 C 3.983506 9.736797 7.049231 6.339880 6.280401 26 C 4.666904 10.809191 8.397744 7.280326 7.189012 27 C 6.041989 11.980605 9.411706 8.617237 8.517592 28 C 6.745455 12.185011 9.269186 9.107540 9.023541 29 C 6.300118 11.251059 8.071000 8.382355 8.325595 30 C 4.995739 9.998870 6.870044 7.002701 6.962145 31 C 8.167730 13.491381 10.513227 10.530473 10.438842 32 H 8.279461 5.373641 5.201127 5.586313 6.057657 33 H 5.055045 5.673190 5.462377 2.684245 3.342855 34 H 4.729906 2.552606 4.518080 2.432493 1.978766 35 H 8.028732 2.582777 4.533925 6.083572 5.787331 36 H 3.749694 6.098125 2.190342 3.368149 3.645392 37 H 2.413794 9.140576 7.641265 5.188601 5.068931 38 H 4.374550 10.843878 8.776002 7.120115 7.016991 39 H 6.725317 12.834144 10.433066 9.396945 9.282041 40 H 7.133040 11.606007 8.207061 9.013552 8.968665 41 H 4.949413 9.330096 5.934801 6.575351 6.565991 42 H 4.904664 6.217912 2.326498 3.292807 4.057684 43 H 3.939463 6.637919 3.886307 2.490291 3.438644 6 7 8 9 10 6 N 0.000000 7 N 2.257853 0.000000 8 N 2.183963 1.351452 0.000000 9 N 7.970337 6.880134 6.029644 0.000000 10 N 15.534157 14.288989 13.524506 7.583673 0.000000 11 C 1.357274 1.317026 2.078033 7.943879 15.444855 12 C 1.317216 2.204960 1.344441 6.796983 14.333199 13 C 3.584832 2.424792 1.438680 4.688203 12.117316 14 C 4.258008 3.347246 2.454945 3.765575 11.340720 15 C 4.256945 3.185950 2.855797 4.621144 12.013070 16 C 4.139463 3.715950 3.440328 5.554236 12.862901 17 C 4.753722 4.279582 4.392186 6.593366 13.649491 18 C 5.454923 4.464835 4.873020 6.833432 13.625308 19 C 5.509385 4.004099 4.455662 6.125707 12.864198 20 C 4.928470 3.315619 3.462169 5.023958 12.076208 21 C 5.697854 4.542193 3.750242 2.372259 9.904146 22 C 6.704956 5.798667 4.851151 1.338436 8.877921 23 C 8.478121 7.954825 6.835948 2.298942 7.750361 24 C 8.859353 7.982582 7.012757 1.336306 6.839382 25 C 10.278547 9.281676 8.372923 2.431929 5.371771 26 C 11.290950 10.453338 9.460584 3.706253 4.818513 27 C 12.604109 11.667305 10.723904 4.844886 3.498952 28 C 12.990860 11.836998 11.016791 5.045252 2.586971 29 C 12.128068 10.821623 10.104222 4.204701 3.501592 30 C 10.760152 9.505439 8.755968 2.823607 4.819658 31 C 14.392871 13.184102 12.397040 6.441715 1.158861 32 H 2.146094 2.093057 3.116496 8.865116 16.320403 33 H 2.145914 3.226929 2.126768 6.621559 14.075212 34 H 3.988076 4.119152 3.589139 5.761322 13.091122 35 H 6.255799 5.353856 5.874589 7.754056 14.290111 36 H 6.178282 4.667281 4.142602 2.547703 9.701913 37 H 9.215378 8.862257 7.688166 3.330822 7.684730 38 H 11.152139 10.521213 9.436599 4.060722 5.616198 39 H 13.411453 12.575354 11.581617 5.804569 3.479183 40 H 12.611196 11.157272 10.549931 4.841571 3.483080 41 H 10.147797 8.750730 8.109647 2.461249 5.636401 42 H 4.201582 2.489448 2.046336 4.766548 11.961509 43 H 4.001035 3.234769 2.078007 4.642572 11.913123 11 12 13 14 15 11 C 0.000000 12 C 2.086077 0.000000 13 C 3.456926 2.514133 0.000000 14 C 4.246808 3.199869 1.544755 0.000000 15 C 3.977903 3.593705 2.541986 1.559415 0.000000 16 C 4.080132 3.713749 3.555289 2.557918 1.394367 17 C 4.480295 4.663616 4.683238 3.821547 2.387319 18 C 4.843649 5.428784 5.065635 4.347688 2.788613 19 C 4.720911 5.319247 4.403161 3.846467 2.417578 20 C 4.268220 4.459170 3.136989 2.575184 1.390386 21 C 5.589468 4.608039 2.503665 1.470465 2.418065 22 C 6.777034 5.518775 3.583138 2.557865 3.596443 23 C 8.807956 7.219472 5.641734 4.715116 5.814065 24 C 8.980187 7.630596 5.694930 4.776043 5.732003 25 C 10.334775 9.055753 7.014147 6.142075 7.002915 26 C 11.456830 10.034716 8.125380 7.271079 8.208048 27 C 12.713717 11.354365 9.360258 8.527753 9.400218 28 C 12.956904 11.780647 9.622662 8.810783 9.550783 29 C 11.982142 10.965691 8.710458 7.911137 8.543125 30 C 10.643733 9.595494 7.371791 6.541180 7.216076 31 C 14.325915 13.188046 10.994450 10.203794 10.902815 32 H 1.077268 3.125610 4.440288 5.195934 4.720052 33 H 3.142671 1.076031 2.842581 3.313383 3.999951 34 H 4.281335 3.499308 3.790896 2.786906 2.174165 35 H 5.607087 6.369592 6.135673 5.428124 3.868747 36 H 5.836621 5.198563 2.904777 2.185190 2.662204 37 H 9.650123 7.951012 6.551166 5.658892 6.773152 38 H 11.444631 9.877227 8.160299 7.313550 8.344194 39 H 13.589342 12.144814 10.235501 9.411727 10.329071 40 H 12.357236 11.495969 9.164773 8.404995 8.914297 41 H 9.923404 9.039300 6.740992 5.932062 6.481856 42 H 3.738668 3.331728 1.083327 2.174478 2.846020 43 H 4.121020 2.787597 1.088195 2.148397 3.471067 16 17 18 19 20 16 C 0.000000 17 C 1.382878 0.000000 18 C 2.427907 1.393077 0.000000 19 C 2.794477 2.387532 1.379875 0.000000 20 C 2.392109 2.716858 2.365639 1.363735 0.000000 21 C 3.540714 4.670732 4.968340 4.257689 2.983045 22 C 4.475937 5.645741 6.063561 5.465504 4.270843 23 C 6.406088 7.598260 8.193995 7.758833 6.630471 24 C 6.517098 7.601664 7.966419 7.363434 6.275795 25 C 7.817980 8.813302 9.058312 8.394985 7.386263 26 C 8.934679 9.967507 10.306248 9.711684 8.693225 27 C 10.156205 11.125943 11.374073 10.736020 9.774878 28 C 10.392194 11.259608 11.337573 10.607070 9.729195 29 C 9.455834 10.257864 10.221163 9.420347 8.585880 30 C 8.134173 8.993465 9.024610 8.241762 7.338182 31 C 11.749844 12.569157 12.586017 11.836238 11.011397 32 H 4.724872 4.839646 5.032907 4.988289 4.798463 33 H 4.042447 5.145273 6.068960 6.016365 5.068661 34 H 1.079201 2.125117 3.391266 3.872089 3.389404 35 H 3.386688 2.132076 1.085429 2.170190 3.368285 36 H 3.942890 4.853643 4.841661 3.893797 2.681075 37 H 7.259750 8.457602 9.131785 8.767732 7.655029 38 H 8.976295 10.078404 10.554754 10.047585 8.985001 39 H 11.034497 12.028976 12.337385 11.741265 10.768285 40 H 9.871233 10.574767 10.398224 9.534231 8.792397 41 H 7.470657 8.260565 8.178266 7.322803 6.459563 42 H 4.064145 5.010758 5.097660 4.184265 2.939209 43 H 4.398223 5.622724 6.103334 5.463116 4.165896 21 22 23 24 25 21 C 0.000000 22 C 1.379626 0.000000 23 C 3.782952 2.418373 0.000000 24 C 3.520618 2.219470 1.398970 0.000000 25 C 4.795407 3.597925 2.547978 1.467851 0.000000 26 C 6.008439 4.717925 3.011541 2.500305 1.397132 27 C 7.203641 5.972179 4.392538 3.766015 2.413751 28 C 7.396926 6.315547 5.202567 4.252441 2.784802 29 C 6.456213 5.535761 4.956648 3.746532 2.414124 30 C 5.093599 4.155093 3.784583 2.471509 1.397920 31 C 8.775197 7.728002 6.605349 5.680530 4.212911 32 H 6.497827 7.735058 9.824984 9.946242 11.277177 33 H 4.640496 5.309621 6.704920 7.292333 8.741858 34 H 3.869915 4.581833 6.216386 6.557067 7.921913 35 H 5.999693 7.053192 9.130521 8.870845 9.901158 36 H 1.080661 2.084868 4.447770 3.859637 4.914674 37 H 4.826060 3.477481 1.077273 2.228605 2.931049 38 H 6.187644 4.829167 2.704432 2.735297 2.158769 39 H 8.135416 6.857880 5.044852 4.639349 3.393918 40 H 6.936601 6.176234 5.898801 4.611907 3.394829 41 H 4.464698 3.766428 4.055861 2.659346 2.141695 42 H 2.689251 3.882329 6.081157 5.894853 7.088885 43 H 2.822203 3.553458 5.277760 5.470655 6.792287 26 27 28 29 30 26 C 0.000000 27 C 1.382198 0.000000 28 C 2.403509 1.397441 0.000000 29 C 2.784953 2.423132 1.397988 0.000000 30 C 2.412118 2.784374 2.403073 1.381475 0.000000 31 C 3.708240 2.445236 1.428110 2.447082 3.708685 32 H 12.433209 13.670673 13.860201 12.838982 11.517503 33 H 9.608198 10.958360 11.502076 10.796400 9.424627 34 H 8.923621 10.200256 10.576394 9.753372 8.412173 35 H 11.145437 12.167212 12.077087 10.943724 9.802159 36 H 6.236617 7.305952 7.294719 6.206806 4.910859 37 H 2.875343 4.205067 5.249409 5.288339 4.302094 38 H 1.080418 2.124648 3.376341 3.865279 3.397987 39 H 2.141341 1.079939 2.150855 3.400640 3.864294 40 H 3.865029 3.400491 2.151147 1.080097 2.141396 41 H 3.386453 3.864041 3.386209 2.140417 1.079749 42 H 8.282568 9.432136 9.547475 8.537267 7.252849 43 H 7.789470 9.043596 9.411620 8.610573 7.285363 31 32 33 34 35 31 C 0.000000 32 H 15.213016 0.000000 33 H 12.921845 4.154245 0.000000 34 H 11.960756 5.006665 3.577597 0.000000 35 H 13.281898 5.630771 7.030386 4.250590 0.000000 36 H 8.610566 6.645039 5.405557 4.506735 5.820941 37 H 6.579629 10.684536 7.331781 6.961425 10.052315 38 H 4.567880 12.455310 9.345671 8.836304 11.422956 39 H 2.664824 14.567242 11.683314 11.010601 13.131957 40 H 2.667122 13.160044 11.414158 10.268765 11.062270 41 H 4.584500 10.749409 8.978466 7.862579 8.942204 42 H 10.870166 4.578063 3.827833 4.526784 6.131797 43 H 10.787508 5.145827 2.780596 4.438407 7.180134 36 37 38 39 40 36 H 0.000000 37 H 5.522195 0.000000 38 H 6.587071 2.204920 0.000000 39 H 8.303056 4.647008 2.447567 0.000000 40 H 6.530755 6.309578 4.945322 4.290898 0.000000 41 H 4.104721 4.782719 4.287031 4.943976 2.473622 42 H 2.671248 7.052406 8.445372 10.358610 8.879650 43 H 3.375471 6.100587 7.734033 9.857465 9.146393 41 42 43 41 H 0.000000 42 H 6.521465 0.000000 43 H 6.777501 1.779989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3350844 0.0585082 0.0557150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.5277505841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.4925522900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.001460 0.002735 -0.002692 Rot= 1.000000 -0.000080 -0.000007 0.000054 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 761 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2571 1758. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152128 A.U. after 10 cycles NFock= 10 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 -0.000103132 -0.000011210 0.000100429 2 9 -0.000007685 -0.000035843 0.000031849 3 9 0.000029058 -0.000008618 -0.000053599 4 8 -0.000185126 -0.000204458 0.000139372 5 1 0.000139855 0.000014578 -0.000068453 6 7 0.000019716 -0.000186496 -0.000057880 7 7 -0.000005573 0.000147997 0.000062190 8 7 0.000014204 0.000055399 -0.000193192 9 7 -0.000027186 -0.000016037 -0.000082634 10 7 -0.000023061 0.000030813 0.000050198 11 6 -0.000031753 -0.000047849 0.000259685 12 6 -0.000030560 0.000004589 -0.000119116 13 6 -0.000012533 -0.000033976 0.000035835 14 6 -0.000073960 0.000323092 -0.000096552 15 6 0.000008492 -0.000138200 -0.000026957 16 6 0.000054011 0.000077931 -0.000008528 17 6 -0.000012648 -0.000062753 -0.000090334 18 6 0.000022484 0.000104278 0.000006271 19 6 0.000042038 -0.000031354 0.000090065 20 6 -0.000061246 0.000083702 -0.000032660 21 6 0.000026313 -0.000084485 0.000071733 22 6 0.000109353 0.000042079 -0.000055996 23 6 0.000091361 0.000011386 -0.000049631 24 6 -0.000036049 -0.000046534 0.000072282 25 6 -0.000006606 0.000014965 0.000022237 26 6 0.000007849 -0.000072974 -0.000009854 27 6 -0.000014930 -0.000041642 0.000082317 28 6 -0.000011608 0.000010840 0.000005846 29 6 -0.000001412 0.000077759 -0.000018437 30 6 0.000013787 0.000021080 0.000010164 31 6 0.000053577 -0.000064618 -0.000091554 32 1 -0.000014915 -0.000019570 0.000042225 33 1 0.000029268 0.000047982 -0.000036208 34 1 0.000008167 0.000016914 0.000029409 35 1 0.000002895 -0.000019182 0.000018187 36 1 -0.000026022 -0.000023336 -0.000006978 37 1 0.000005387 0.000010473 -0.000020468 38 1 -0.000015948 0.000048718 0.000023338 39 1 0.000008242 0.000009033 -0.000031116 40 1 0.000010555 -0.000026384 -0.000015784 41 1 -0.000008529 -0.000003384 0.000028136 42 1 0.000013314 -0.000029075 0.000000939 43 1 0.000000554 0.000054367 -0.000016776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323092 RMS 0.000071260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200498 RMS 0.000045264 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.76D-05 DEPred=-1.79D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.6227D-01 8.7155D-02 Trust test= 9.81D-01 RLast= 2.91D-02 DXMaxT set to 3.34D-01 ITU= 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00427 0.00858 0.01083 0.01209 0.01238 Eigenvalues --- 0.01286 0.01468 0.01630 0.01713 0.01743 Eigenvalues --- 0.01814 0.01844 0.01873 0.02057 0.02096 Eigenvalues --- 0.02122 0.02125 0.02150 0.02168 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02252 0.02256 Eigenvalues --- 0.02259 0.02262 0.02275 0.02293 0.02347 Eigenvalues --- 0.02371 0.02497 0.02508 0.02552 0.02614 Eigenvalues --- 0.03591 0.05064 0.05515 0.06686 0.06889 Eigenvalues --- 0.07898 0.08230 0.09236 0.12089 0.12697 Eigenvalues --- 0.15643 0.15983 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16006 0.16017 0.16055 Eigenvalues --- 0.16170 0.16976 0.19402 0.21864 0.22060 Eigenvalues --- 0.22185 0.22973 0.23475 0.23504 0.23527 Eigenvalues --- 0.23746 0.24011 0.24476 0.24898 0.24953 Eigenvalues --- 0.24985 0.24991 0.25160 0.25612 0.25862 Eigenvalues --- 0.26841 0.27821 0.28227 0.31078 0.34487 Eigenvalues --- 0.34852 0.34976 0.35441 0.35585 0.35742 Eigenvalues --- 0.35816 0.35879 0.35917 0.35961 0.36000 Eigenvalues --- 0.36032 0.36306 0.36366 0.36404 0.37901 Eigenvalues --- 0.40157 0.41277 0.42154 0.42730 0.42920 Eigenvalues --- 0.43887 0.44358 0.44910 0.46087 0.46189 Eigenvalues --- 0.46835 0.47157 0.47290 0.47340 0.48798 Eigenvalues --- 0.49048 0.50228 0.51847 0.52249 0.52589 Eigenvalues --- 0.53726 0.54238 0.54588 0.56383 0.56897 Eigenvalues --- 0.60326 0.64578 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.88880394D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87098 0.13755 0.04755 -0.08617 0.03009 Iteration 1 RMS(Cart)= 0.00449517 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33981 0.00002 0.00008 0.00006 0.00014 3.33995 R2 3.17972 -0.00006 0.00007 -0.00024 -0.00017 3.17955 R3 2.54468 0.00000 -0.00007 0.00004 -0.00003 2.54465 R4 2.59307 -0.00002 0.00008 -0.00008 0.00001 2.59307 R5 1.82361 -0.00014 0.00008 -0.00035 -0.00027 1.82334 R6 2.66067 0.00019 0.00002 0.00055 0.00058 2.66125 R7 2.56488 0.00006 -0.00003 0.00016 0.00013 2.56500 R8 2.48918 -0.00013 0.00007 -0.00034 -0.00027 2.48891 R9 2.55388 -0.00013 0.00013 -0.00039 -0.00026 2.55361 R10 2.48882 -0.00005 -0.00000 -0.00008 -0.00009 2.48873 R11 2.54063 0.00007 0.00000 0.00015 0.00015 2.54078 R12 2.71871 0.00003 -0.00001 0.00004 0.00003 2.71874 R13 2.52928 0.00001 -0.00001 0.00003 0.00002 2.52929 R14 2.52525 0.00008 -0.00008 0.00019 0.00011 2.52536 R15 2.18993 0.00006 -0.00001 0.00006 0.00005 2.18998 R16 2.03574 -0.00005 0.00005 -0.00020 -0.00015 2.03559 R17 2.03340 -0.00006 0.00002 -0.00019 -0.00017 2.03323 R18 2.91916 -0.00000 -0.00004 0.00004 -0.00001 2.91916 R19 2.04719 -0.00002 0.00000 -0.00007 -0.00007 2.04712 R20 2.05639 -0.00004 0.00005 -0.00020 -0.00015 2.05624 R21 2.94687 -0.00004 -0.00016 -0.00011 -0.00027 2.94660 R22 2.77878 0.00003 0.00007 0.00006 0.00014 2.77891 R23 2.63497 -0.00008 0.00002 -0.00021 -0.00019 2.63478 R24 2.62745 0.00004 0.00005 0.00002 0.00007 2.62752 R25 2.61326 -0.00000 0.00002 -0.00001 0.00001 2.61327 R26 2.03939 -0.00002 0.00003 -0.00009 -0.00005 2.03934 R27 2.63253 0.00008 -0.00002 0.00026 0.00024 2.63277 R28 2.60759 0.00001 -0.00004 0.00007 0.00002 2.60761 R29 2.05116 -0.00002 0.00001 -0.00008 -0.00007 2.05109 R30 2.57709 -0.00009 -0.00002 -0.00019 -0.00021 2.57688 R31 2.60711 0.00000 -0.00007 0.00003 -0.00004 2.60707 R32 2.04215 -0.00002 0.00000 -0.00005 -0.00005 2.04210 R33 2.64367 -0.00001 0.00001 -0.00003 -0.00002 2.64365 R34 2.03575 -0.00002 0.00001 -0.00008 -0.00007 2.03568 R35 2.77384 0.00005 -0.00002 0.00019 0.00017 2.77400 R36 2.64020 0.00004 -0.00002 0.00013 0.00010 2.64030 R37 2.64169 0.00002 0.00001 0.00008 0.00009 2.64178 R38 2.61198 0.00001 -0.00002 0.00002 -0.00000 2.61197 R39 2.04169 -0.00005 0.00004 -0.00020 -0.00016 2.04153 R40 2.64078 0.00002 0.00001 0.00006 0.00006 2.64084 R41 2.04079 -0.00003 0.00002 -0.00011 -0.00009 2.04070 R42 2.64181 0.00003 -0.00001 0.00008 0.00007 2.64188 R43 2.69874 -0.00006 0.00001 -0.00018 -0.00016 2.69857 R44 2.61061 -0.00003 -0.00001 -0.00010 -0.00011 2.61050 R45 2.04109 -0.00003 0.00003 -0.00011 -0.00008 2.04101 R46 2.04043 -0.00002 0.00001 -0.00010 -0.00008 2.04035 A1 1.55293 0.00004 -0.00009 0.00018 0.00009 1.55302 A2 1.90481 0.00003 -0.00013 0.00033 0.00020 1.90501 A3 1.78912 -0.00016 0.00033 -0.00108 -0.00075 1.78837 A4 1.78515 -0.00017 0.00040 -0.00124 -0.00085 1.78431 A5 1.91548 0.00009 -0.00022 0.00064 0.00041 1.91589 A6 2.10604 -0.00013 0.00002 -0.00058 -0.00056 2.10548 A7 2.25449 0.00005 0.00024 -0.00009 0.00015 2.25464 A8 1.95746 0.00006 -0.00007 0.00031 0.00023 1.95769 A9 2.01029 0.00020 -0.00043 0.00144 0.00100 2.01129 A10 2.15098 -0.00010 0.00020 -0.00066 -0.00046 2.15052 A11 2.12189 -0.00010 0.00023 -0.00077 -0.00054 2.12135 A12 1.92459 0.00004 -0.00006 0.00025 0.00019 1.92478 A13 2.21925 -0.00003 0.00004 -0.00019 -0.00015 2.21910 A14 2.13934 -0.00001 0.00002 -0.00006 -0.00004 2.13930 A15 1.93197 -0.00001 -0.00003 -0.00004 -0.00008 1.93190 A16 1.87850 -0.00002 -0.00016 -0.00017 -0.00033 1.87817 A17 1.91756 0.00003 0.00024 0.00013 0.00037 1.91793 A18 1.92743 -0.00000 -0.00026 0.00012 -0.00014 1.92728 A19 1.88691 0.00003 0.00018 0.00026 0.00044 1.88735 A20 1.92176 -0.00002 0.00004 -0.00030 -0.00026 1.92150 A21 1.83231 0.00006 0.00007 0.00001 0.00009 1.83240 A22 1.94852 0.00002 -0.00013 0.00058 0.00045 1.94897 A23 1.95956 -0.00007 -0.00023 -0.00013 -0.00035 1.95921 A24 1.91895 -0.00010 0.00007 -0.00052 -0.00045 1.91849 A25 1.95904 -0.00001 0.00010 -0.00033 -0.00022 1.95881 A26 1.84753 0.00010 0.00011 0.00037 0.00048 1.84801 A27 2.09241 0.00001 -0.00007 0.00040 0.00033 2.09273 A28 2.12081 -0.00001 0.00010 -0.00040 -0.00030 2.12051 A29 2.06663 -0.00001 -0.00003 -0.00006 -0.00009 2.06654 A30 2.06896 0.00004 -0.00002 0.00016 0.00014 2.06910 A31 2.13842 -0.00005 0.00003 -0.00021 -0.00018 2.13824 A32 2.07389 0.00001 -0.00003 0.00010 0.00006 2.07396 A33 2.06374 -0.00003 0.00004 -0.00021 -0.00017 2.06357 A34 2.08884 0.00008 -0.00007 0.00037 0.00030 2.08914 A35 2.12930 -0.00005 0.00005 -0.00023 -0.00018 2.12912 A36 2.07448 -0.00000 -0.00004 0.00007 0.00003 2.07451 A37 2.06217 -0.00001 0.00004 -0.00013 -0.00009 2.06208 A38 2.14518 0.00001 0.00001 0.00005 0.00005 2.14523 A39 2.07931 0.00000 0.00005 -0.00011 -0.00006 2.07925 A40 2.04373 -0.00000 0.00006 -0.00023 -0.00017 2.04356 A41 2.09588 -0.00002 -0.00002 0.00003 0.00001 2.09589 A42 2.14246 0.00002 -0.00001 0.00011 0.00010 2.14257 A43 2.22749 0.00012 -0.00022 0.00075 0.00053 2.22802 A44 2.04278 -0.00005 0.00013 -0.00042 -0.00029 2.04249 A45 2.01280 -0.00006 0.00008 -0.00032 -0.00024 2.01256 A46 1.96784 -0.00007 0.00009 -0.00033 -0.00024 1.96759 A47 2.19243 0.00011 -0.00011 0.00058 0.00047 2.19290 A48 2.12159 -0.00004 0.00002 -0.00022 -0.00020 2.12139 A49 1.95053 0.00002 0.00001 0.00010 0.00011 1.95064 A50 2.10140 -0.00002 0.00004 -0.00015 -0.00011 2.10130 A51 2.23123 -0.00000 -0.00005 0.00003 -0.00001 2.23121 A52 1.99599 -0.00005 0.00007 -0.00026 -0.00020 1.99580 A53 2.09807 0.00002 -0.00006 0.00015 0.00010 2.09817 A54 2.18906 0.00003 -0.00001 0.00011 0.00010 2.18916 A55 2.12112 0.00002 0.00002 0.00002 0.00005 2.12116 A56 2.07973 -0.00002 -0.00001 -0.00005 -0.00006 2.07967 A57 2.08234 0.00000 -0.00001 0.00003 0.00001 2.08235 A58 2.10418 -0.00001 0.00000 -0.00002 -0.00001 2.10416 A59 2.10649 0.00002 -0.00002 0.00017 0.00014 2.10664 A60 2.07250 -0.00002 0.00002 -0.00015 -0.00013 2.07237 A61 2.08902 -0.00002 0.00003 -0.00013 -0.00009 2.08893 A62 2.10056 -0.00000 0.00001 -0.00006 -0.00005 2.10051 A63 2.09360 0.00002 -0.00004 0.00018 0.00014 2.09374 A64 2.09757 0.00004 -0.00005 0.00021 0.00016 2.09773 A65 2.09183 -0.00002 0.00004 -0.00013 -0.00009 2.09174 A66 2.09378 -0.00001 0.00001 -0.00008 -0.00007 2.09371 A67 2.08861 -0.00002 0.00003 -0.00015 -0.00012 2.08850 A68 2.09305 0.00002 -0.00004 0.00020 0.00015 2.09321 A69 2.10152 -0.00000 0.00001 -0.00005 -0.00003 2.10148 A70 2.10463 0.00001 -0.00001 0.00006 0.00005 2.10469 A71 2.07818 0.00001 -0.00004 0.00012 0.00008 2.07826 A72 2.10037 -0.00002 0.00005 -0.00018 -0.00013 2.10023 A73 3.14099 0.00003 -0.00124 0.00118 -0.00006 3.14094 A74 3.14158 -0.00002 -0.00018 -0.00075 -0.00093 3.14065 D1 -0.00370 -0.00004 0.00001 -0.00193 -0.00192 -0.00561 D2 3.08303 -0.00002 0.00006 -0.00146 -0.00140 3.08163 D3 -0.00061 0.00003 0.00004 0.00176 0.00179 0.00118 D4 3.13367 0.00001 -0.00001 0.00043 0.00043 3.13410 D5 -2.85595 0.00006 0.00014 0.00322 0.00337 -2.85258 D6 -0.77748 -0.00001 0.00021 0.00291 0.00311 -0.77436 D7 1.29416 0.00008 0.00010 0.00369 0.00379 1.29795 D8 0.00339 0.00001 0.00047 -0.00026 0.00021 0.00360 D9 3.13739 0.00001 -0.00016 0.00054 0.00038 3.13777 D10 -0.01172 -0.00001 -0.00027 0.00006 -0.00021 -0.01193 D11 3.13198 0.00001 -0.00011 0.00058 0.00047 3.13245 D12 -0.01312 0.00000 0.00026 -0.00028 -0.00001 -0.01314 D13 -3.03762 -0.00000 -0.00005 -0.00001 -0.00005 -3.03767 D14 0.00602 -0.00001 -0.00046 0.00034 -0.00012 0.00590 D15 -3.12811 -0.00001 0.00016 -0.00045 -0.00029 -3.12840 D16 0.01645 0.00001 0.00000 0.00015 0.00016 0.01661 D17 -3.12714 -0.00001 -0.00015 -0.00033 -0.00048 -3.12762 D18 3.02806 -0.00000 0.00032 -0.00018 0.00014 3.02820 D19 -0.11553 -0.00002 0.00017 -0.00067 -0.00050 -0.11603 D20 1.75486 -0.00003 -0.00035 -0.00070 -0.00105 1.75381 D21 -0.35302 -0.00001 0.00009 -0.00071 -0.00062 -0.35364 D22 -2.44560 0.00002 0.00000 -0.00033 -0.00032 -2.44592 D23 -1.24442 -0.00004 -0.00069 -0.00041 -0.00110 -1.24551 D24 2.93088 -0.00001 -0.00025 -0.00042 -0.00067 2.93021 D25 0.83831 0.00001 -0.00033 -0.00004 -0.00037 0.83794 D26 0.00715 0.00003 -0.00006 0.00155 0.00149 0.00864 D27 -3.08210 0.00001 -0.00010 0.00108 0.00097 -3.08113 D28 -0.00775 -0.00000 0.00009 -0.00019 -0.00010 -0.00786 D29 -3.13861 -0.00001 0.00001 -0.00033 -0.00032 -3.13893 D30 1.20953 0.00006 0.00427 0.00063 0.00490 1.21443 D31 -0.88866 0.00006 0.00434 0.00021 0.00455 -0.88411 D32 -2.94023 0.00001 0.00410 0.00029 0.00439 -2.93584 D33 -2.99508 0.00002 0.00388 0.00047 0.00435 -2.99073 D34 1.18991 0.00002 0.00395 0.00005 0.00400 1.19391 D35 -0.86166 -0.00003 0.00371 0.00013 0.00384 -0.85782 D36 -0.89157 0.00002 0.00388 0.00034 0.00422 -0.88735 D37 -2.98977 0.00001 0.00395 -0.00008 0.00387 -2.98590 D38 1.24185 -0.00003 0.00371 0.00000 0.00371 1.24556 D39 -0.06547 -0.00000 -0.00054 -0.00063 -0.00117 -0.06664 D40 -3.11801 0.00001 -0.00059 0.00024 -0.00034 -3.11835 D41 1.96082 0.00002 -0.00048 -0.00059 -0.00108 1.95974 D42 -1.09172 0.00003 -0.00053 0.00028 -0.00025 -1.09197 D43 -2.20269 0.00000 -0.00026 -0.00106 -0.00131 -2.20400 D44 1.02796 0.00002 -0.00030 -0.00018 -0.00048 1.02747 D45 0.09267 0.00001 -0.00023 0.00159 0.00136 0.09404 D46 -3.03187 0.00000 -0.00013 0.00115 0.00102 -3.03085 D47 -1.96672 -0.00001 -0.00025 0.00189 0.00165 -1.96508 D48 1.19192 -0.00001 -0.00014 0.00144 0.00130 1.19322 D49 2.22284 0.00006 -0.00046 0.00248 0.00202 2.22486 D50 -0.90171 0.00005 -0.00035 0.00203 0.00168 -0.90003 D51 -3.08355 0.00000 -0.00003 0.00025 0.00022 -3.08333 D52 -0.00916 0.00002 -0.00032 0.00096 0.00064 -0.00852 D53 -0.02827 -0.00001 0.00002 -0.00061 -0.00059 -0.02886 D54 3.04612 0.00000 -0.00028 0.00010 -0.00018 3.04595 D55 0.04581 0.00004 -0.00079 0.00201 0.00123 0.04704 D56 3.13681 0.00001 -0.00000 -0.00006 -0.00007 3.13674 D57 -3.00800 0.00005 -0.00083 0.00285 0.00202 -3.00598 D58 0.08300 0.00002 -0.00005 0.00077 0.00073 0.08373 D59 3.13670 0.00002 -0.00033 0.00134 0.00100 3.13770 D60 -0.06002 0.00000 0.00008 0.00001 0.00009 -0.05993 D61 0.05977 0.00001 -0.00005 0.00066 0.00061 0.06038 D62 -3.13694 -0.00001 0.00036 -0.00067 -0.00030 -3.13724 D63 -3.10100 -0.00001 0.00026 -0.00086 -0.00060 -3.10160 D64 0.09477 -0.00001 0.00012 -0.00053 -0.00041 0.09436 D65 0.09648 0.00001 -0.00016 0.00050 0.00034 0.09682 D66 -2.99093 0.00001 -0.00031 0.00083 0.00053 -2.99040 D67 -0.04211 -0.00001 0.00014 -0.00038 -0.00025 -0.04235 D68 3.04258 -0.00001 0.00029 -0.00073 -0.00044 3.04214 D69 3.04248 -0.00004 0.00077 -0.00241 -0.00163 3.04085 D70 -0.04706 -0.00001 -0.00003 -0.00026 -0.00030 -0.04735 D71 0.09364 -0.00002 -0.00016 -0.00053 -0.00068 0.09296 D72 -3.10733 -0.00000 -0.00010 -0.00002 -0.00012 -3.10746 D73 -3.06475 -0.00001 -0.00026 -0.00008 -0.00034 -3.06509 D74 0.01746 0.00000 -0.00020 0.00042 0.00022 0.01767 D75 0.00488 -0.00003 -0.00008 -0.00131 -0.00139 0.00349 D76 3.13509 -0.00002 -0.00000 -0.00116 -0.00117 3.13393 D77 -3.12872 0.00000 -0.00003 0.00013 0.00010 -3.12862 D78 0.00149 0.00001 0.00004 0.00028 0.00033 0.00181 D79 -3.06574 -0.00001 -0.00002 -0.00132 -0.00134 -3.06708 D80 0.07627 -0.00001 -0.00002 -0.00123 -0.00126 0.07501 D81 0.08785 -0.00002 -0.00010 -0.00147 -0.00157 0.08628 D82 -3.05333 -0.00001 -0.00011 -0.00139 -0.00149 -3.05482 D83 -3.13843 0.00000 0.00000 0.00009 0.00009 -3.13834 D84 0.00959 -0.00000 0.00002 -0.00011 -0.00009 0.00950 D85 0.00275 0.00000 0.00001 0.00000 0.00001 0.00275 D86 -3.13241 -0.00000 0.00002 -0.00019 -0.00017 -3.13259 D87 3.13867 -0.00000 -0.00001 -0.00006 -0.00007 3.13859 D88 -0.00153 0.00000 -0.00002 0.00003 0.00001 -0.00153 D89 -0.00252 -0.00000 -0.00001 0.00002 0.00001 -0.00252 D90 3.14046 0.00000 -0.00002 0.00011 0.00009 3.14055 D91 -0.00098 -0.00000 -0.00000 -0.00001 -0.00001 -0.00100 D92 -3.14055 -0.00000 0.00001 -0.00008 -0.00007 -3.14062 D93 3.13430 0.00000 -0.00002 0.00018 0.00017 3.13446 D94 -0.00526 0.00000 -0.00001 0.00012 0.00011 -0.00516 D95 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14129 0.00000 0.00000 -0.00002 -0.00002 3.14127 D97 3.13854 0.00000 -0.00001 0.00007 0.00006 3.13860 D98 -0.00232 0.00000 -0.00001 0.00005 0.00004 -0.00228 D99 0.00125 0.00000 -0.00000 0.00002 0.00001 0.00127 D100 -3.14125 -0.00000 0.00000 -0.00001 -0.00001 -3.14126 D101 -3.14107 0.00000 -0.00000 0.00004 0.00003 -3.14104 D102 -0.00039 -0.00000 0.00000 0.00001 0.00001 -0.00038 D103 0.00054 -0.00000 0.00001 -0.00002 -0.00002 0.00052 D104 3.14072 -0.00000 0.00002 -0.00012 -0.00010 3.14062 D105 -3.14014 0.00000 -0.00000 0.00001 0.00001 -3.14013 D106 0.00004 -0.00000 0.00002 -0.00009 -0.00008 -0.00003 Item Value Threshold Converged? Maximum Force 0.000200 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.026612 0.000006 NO RMS Displacement 0.004495 0.000004 NO Predicted change in Energy=-1.940790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231193 5.334976 7.763893 2 9 0 -0.212549 7.366641 1.452596 3 9 0 3.031721 10.095282 4.843665 4 8 0 2.777085 5.890839 5.089411 5 1 0 1.831988 5.705025 5.032477 6 7 0 4.855128 6.240940 1.504174 7 7 0 4.813942 8.240108 2.554347 8 7 0 4.709211 7.230078 3.445928 9 7 0 1.914424 7.709250 8.766968 10 7 0 -0.155769 9.187402 15.911340 11 6 0 4.902734 7.594179 1.410087 12 6 0 4.723430 6.050555 2.800742 13 6 0 4.460296 7.502535 4.836488 14 6 0 2.969676 7.283108 5.177312 15 6 0 2.073171 8.053654 4.160519 16 6 0 1.279084 7.346429 3.258725 17 6 0 0.548640 8.056290 2.323358 18 6 0 0.530189 9.449230 2.303697 19 6 0 1.352674 10.138537 3.171144 20 6 0 2.120700 9.439227 4.054645 21 6 0 2.618718 7.811212 6.504117 22 6 0 2.247055 7.096808 7.624294 23 6 0 1.780927 5.496849 9.376969 24 6 0 1.658481 6.839847 9.749055 25 6 0 1.272311 7.322142 11.080637 26 6 0 1.084139 6.442923 12.150073 27 6 0 0.716768 6.918700 13.394717 28 6 0 0.533336 8.291008 13.584600 29 6 0 0.721528 9.179203 12.521509 30 6 0 1.088396 8.693329 11.281487 31 6 0 0.153405 8.786272 14.868975 32 1 0 5.012161 8.117159 0.474754 33 1 0 4.638818 5.108609 3.313798 34 1 0 1.260037 6.267966 3.224480 35 1 0 -0.171674 9.942691 1.638896 36 1 0 2.636374 8.884841 6.625683 37 1 0 1.615599 4.624434 9.986885 38 1 0 1.228297 5.379924 12.022132 39 1 0 0.573109 6.236195 14.219165 40 1 0 0.578926 10.239026 12.673029 41 1 0 1.235759 9.369443 10.452682 42 1 0 4.743747 8.530981 5.024825 43 1 0 5.051817 6.832157 5.456722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066258 0.000000 3 F 5.641728 5.428639 0.000000 4 O 2.785648 4.933794 4.219310 0.000000 5 H 2.785128 4.444845 4.555148 0.964871 0.000000 6 N 6.847619 5.191455 5.415991 4.158697 4.677125 7 N 6.499981 5.219426 3.443684 4.011783 4.632475 8 N 5.326988 5.311850 3.602366 2.868398 3.622338 9 N 2.596860 7.625052 4.725866 4.192281 4.239120 10 N 9.323072 14.573046 11.553258 11.686877 11.594300 11 C 7.253411 5.120517 4.641731 4.577901 5.110782 12 C 5.599658 5.283320 4.836862 3.008617 3.668851 13 C 4.270470 5.771020 2.960273 2.344085 3.190213 14 C 3.321292 4.899698 2.832577 1.408272 1.950810 15 C 4.516690 3.609619 2.356640 2.456848 2.516851 16 C 5.024838 2.342536 3.624909 2.777438 2.479134 17 C 6.311573 1.346570 4.083519 4.160071 3.809823 18 C 7.045158 2.369221 3.623049 5.046870 4.812483 19 C 6.703681 3.617560 2.370315 4.873564 4.832218 20 C 5.533137 4.063290 1.372195 3.754016 3.870889 21 C 2.805167 5.807889 2.853883 2.390461 2.687135 22 C 1.767426 6.649234 4.163946 2.856733 2.971003 23 C 1.682545 8.382467 6.577304 4.419356 4.349777 24 C 2.556073 8.521120 6.045370 4.885097 4.854280 25 C 3.983601 9.741969 7.048805 6.340959 6.285583 26 C 4.667103 10.815297 8.397404 7.281744 7.194716 27 C 6.042172 11.986598 9.411173 8.618556 8.523132 28 C 6.745478 12.190009 9.268294 9.108427 9.028434 29 C 6.300166 11.255164 8.070036 8.383002 8.329985 30 C 4.995797 10.002982 6.869319 7.003386 6.966565 31 C 8.167670 13.496239 10.512138 10.531243 10.443582 32 H 8.282867 5.368152 5.188689 5.589913 6.058443 33 H 5.064706 5.665557 5.458037 2.689003 3.344827 34 H 4.734964 2.552483 4.517628 2.433439 1.978101 35 H 8.032459 2.583102 4.533825 6.084303 5.786957 36 H 3.749831 6.097714 2.190219 3.368082 3.646446 37 H 2.413611 9.148547 7.641224 5.190191 5.075496 38 H 4.374976 10.850722 8.775952 7.121965 7.023205 39 H 6.725472 12.840578 10.432513 9.398360 9.287742 40 H 7.132973 11.609269 8.205840 9.013872 8.972478 41 H 4.949485 9.333293 5.934088 6.575792 6.569785 42 H 4.902027 6.219435 2.326132 3.292762 4.057638 43 H 3.939608 6.635679 3.886465 2.489057 3.437690 6 7 8 9 10 6 N 0.000000 7 N 2.258590 0.000000 8 N 2.184055 1.351313 0.000000 9 N 7.971941 6.876458 6.029420 0.000000 10 N 15.535674 14.283020 13.523522 7.583712 0.000000 11 C 1.357340 1.316981 2.077179 7.941469 15.440633 12 C 1.317072 2.205231 1.344523 6.799826 14.336463 13 C 3.584945 2.424303 1.438696 4.687522 12.116071 14 C 4.258284 3.346208 2.454890 3.765738 11.340816 15 C 4.252221 3.182197 2.852653 4.622032 12.013965 16 C 4.133841 3.713493 3.437202 5.556621 12.866105 17 C 4.744722 4.275505 4.387840 6.595900 13.653163 18 C 5.444029 4.458177 4.867603 6.835021 13.627437 19 C 5.498839 3.995603 4.449829 6.126193 12.864395 20 C 4.920471 3.307920 3.457060 5.024077 12.075883 21 C 5.697957 4.539123 3.749719 2.372113 9.903915 22 C 6.707490 5.796585 4.851671 1.338444 8.878022 23 C 8.484414 7.954422 6.837849 2.298835 7.750418 24 C 8.863143 7.980068 7.013462 1.336362 6.839318 25 C 10.281742 9.278116 8.373144 2.432124 5.371620 26 C 11.295854 10.450802 9.461654 3.706529 4.818367 27 C 12.608346 11.663901 10.724502 4.845143 3.498817 28 C 12.992973 11.831849 11.016177 5.045337 2.586911 29 C 12.128549 10.815455 10.102815 4.204800 3.501524 30 C 10.760963 9.499899 8.754849 2.823746 4.819501 31 C 14.394540 13.178352 12.396092 6.441712 1.158887 32 H 2.145824 2.092633 3.115537 8.861330 16.313832 33 H 2.145624 3.227029 2.126745 6.627422 14.082709 34 H 3.985581 4.119303 3.587687 5.764086 13.095191 35 H 6.244185 5.347261 5.869129 7.755609 14.292424 36 H 6.175996 4.661895 4.140741 2.547219 9.701084 37 H 9.223016 8.862568 7.690509 3.330703 7.684893 38 H 11.158973 10.520288 9.438808 4.061111 5.615912 39 H 13.416657 12.572522 11.582649 5.804780 3.479129 40 H 12.610071 11.149832 10.547625 4.841553 3.483153 41 H 10.147076 8.744283 8.107796 2.461394 5.636172 42 H 4.201390 2.488534 2.046084 4.762766 11.956268 43 H 4.001357 3.234608 2.078223 4.644379 11.914914 11 12 13 14 15 11 C 0.000000 12 C 2.085389 0.000000 13 C 3.456063 2.514309 0.000000 14 C 4.245640 3.200457 1.544751 0.000000 15 C 3.972709 3.589606 2.541463 1.559272 0.000000 16 C 4.075498 3.708444 3.554408 2.557946 1.394265 17 C 4.472778 4.656151 4.682255 3.821554 2.387333 18 C 4.833105 5.420454 5.064622 4.347510 2.788587 19 C 4.709352 5.311383 4.402180 3.846151 2.417584 20 C 4.258826 4.453041 3.136202 2.574876 1.390425 21 C 5.586857 4.609199 2.503533 1.470536 2.418440 22 C 6.776162 5.522113 3.582584 2.558244 3.597711 23 C 8.809976 7.225765 5.640724 4.716033 5.816701 24 C 8.979565 7.635179 5.694088 4.776667 5.733850 25 C 10.333127 9.060012 7.013215 6.142623 7.004607 26 C 11.456629 10.040338 8.124638 7.271902 8.210092 27 C 12.712590 11.359548 9.359388 8.528431 9.402040 28 C 12.953608 11.784231 9.621443 8.811022 9.552001 29 C 11.977416 10.967998 8.709142 7.911168 8.544001 30 C 10.639635 9.597956 7.370598 6.541322 7.217143 31 C 14.321971 13.191342 10.993092 10.203882 10.903818 32 H 1.077187 3.124810 4.439261 5.194366 4.714506 33 H 3.141946 1.075940 2.842770 3.314690 3.996595 34 H 4.280198 3.495985 3.790037 2.786921 2.173944 35 H 5.596202 6.360869 6.134664 5.427877 3.868640 36 H 5.831350 5.197995 2.904941 2.185044 2.661786 37 H 9.653295 7.958209 6.549989 5.659865 6.776095 38 H 11.446393 9.884317 8.159950 7.314785 8.346712 39 H 13.589048 12.150720 10.234670 9.412474 10.331006 40 H 12.350886 11.497054 9.163230 8.404695 8.914676 41 H 9.918003 9.040523 6.739779 5.932014 6.482582 42 H 3.737541 3.331588 1.083290 2.174343 2.847252 43 H 4.120456 2.788005 1.088115 2.148659 3.470523 16 17 18 19 20 16 C 0.000000 17 C 1.382881 0.000000 18 C 2.427900 1.393201 0.000000 19 C 2.794451 2.387669 1.379888 0.000000 20 C 2.391990 2.716845 2.365512 1.363625 0.000000 21 C 3.541640 4.671619 4.968761 4.257700 2.983013 22 C 4.478557 5.648463 6.065499 5.466496 4.271450 23 C 6.411373 7.604123 8.198588 7.761503 6.632113 24 C 6.521116 7.606080 7.969648 7.365038 6.276681 25 C 7.821953 8.817744 9.061453 8.396346 7.386906 26 C 8.939261 9.972664 10.309988 9.713435 8.694150 27 C 10.160585 11.130919 11.377571 10.737466 9.775532 28 C 10.395771 11.263698 11.340206 10.607768 9.729243 29 C 9.458811 10.261243 10.223170 9.420615 8.585632 30 C 8.137273 8.996957 9.026832 8.242338 7.338205 31 C 11.753221 12.573049 12.588395 11.836642 11.011190 32 H 4.720211 4.831570 5.020710 4.974770 4.787905 33 H 4.037163 5.138030 6.061529 6.009931 5.063993 34 H 1.079174 2.125137 3.391306 3.872046 3.389220 35 H 3.386609 2.132100 1.085392 2.170203 3.368130 36 H 3.942760 4.853363 4.840880 3.892747 2.680205 37 H 7.265716 8.464377 9.137185 8.770905 7.656947 38 H 8.981482 10.084199 10.559100 10.049868 8.986388 39 H 11.039124 12.034266 12.341143 11.742859 10.769025 40 H 9.873523 10.577378 10.399481 9.533866 8.791659 41 H 7.473117 8.263317 8.179863 7.322975 6.459324 42 H 4.065239 5.012203 5.099195 4.185659 2.940499 43 H 4.396496 5.620949 6.102111 5.462569 4.165822 21 22 23 24 25 21 C 0.000000 22 C 1.379603 0.000000 23 C 3.783048 2.418474 0.000000 24 C 3.520686 2.219698 1.398959 0.000000 25 C 4.795471 3.598223 2.548111 1.467939 0.000000 26 C 6.008658 4.718328 3.011756 2.500460 1.397185 27 C 7.203774 5.972544 4.392766 3.766151 2.413785 28 C 7.396774 6.315710 5.202688 4.252437 2.784711 29 C 6.455985 5.535912 4.956833 3.746594 2.414156 30 C 5.093455 4.155290 3.784742 2.471586 1.397970 31 C 8.774927 7.728069 6.605396 5.680440 4.212734 32 H 6.494258 7.733230 9.826308 9.944414 11.274010 33 H 4.643598 5.315434 6.714188 7.300146 8.749680 34 H 3.870870 4.584707 6.222465 6.561698 7.926578 35 H 5.999989 7.055090 9.135422 8.874221 9.904487 36 H 1.080633 2.084671 4.447454 3.859239 4.914195 37 H 4.826125 3.477529 1.077237 2.228555 2.931172 38 H 6.188128 4.829756 2.704803 2.735564 2.158833 39 H 8.135549 6.858212 5.045029 4.639430 3.393894 40 H 6.936174 6.176238 5.898903 4.611884 3.394806 41 H 4.464507 3.766612 4.056026 2.659443 2.141753 42 H 2.687400 3.879118 6.076629 5.890428 7.084138 43 H 2.824102 3.554588 5.277320 5.471646 6.793613 26 27 28 29 30 26 C 0.000000 27 C 1.382195 0.000000 28 C 2.403470 1.397473 0.000000 29 C 2.785082 2.423302 1.398024 0.000000 30 C 2.412216 2.784449 2.402974 1.381420 0.000000 31 C 3.708096 2.445125 1.428024 2.446988 3.708492 32 H 12.431633 13.667924 13.854897 12.832061 11.511446 33 H 9.617479 10.967399 11.509649 10.802632 9.430790 34 H 8.929040 10.205504 10.580778 9.757050 8.415890 35 H 11.149452 12.170998 12.079940 10.945867 9.804502 36 H 6.236287 7.305506 7.293965 6.205969 4.910135 37 H 2.875541 4.205338 5.249629 5.288630 4.302307 38 H 1.080333 2.124496 3.376194 3.865323 3.398056 39 H 2.141268 1.079891 2.150932 3.400788 3.864321 40 H 3.865116 3.400647 2.151236 1.080054 2.141291 41 H 3.386538 3.864073 3.386049 2.140250 1.079705 42 H 8.277794 9.427147 9.542268 8.532216 7.248018 43 H 7.790694 9.044993 9.413146 8.612273 7.287013 31 32 33 34 35 31 C 0.000000 32 H 15.206867 0.000000 33 H 12.929279 4.153424 0.000000 34 H 11.964980 5.005891 3.573268 0.000000 35 H 13.284501 5.617824 7.022427 4.250585 0.000000 36 H 8.609686 6.638346 5.407245 4.506719 5.819985 37 H 6.579795 10.687208 7.341960 6.968338 10.058187 38 H 4.567616 12.456004 9.356300 8.842415 11.427614 39 H 2.664826 14.565440 11.693095 11.016168 13.136056 40 H 2.667160 13.151190 11.419243 10.271723 11.063603 41 H 4.584236 10.741903 8.983273 7.865535 8.943842 42 H 10.864791 4.576729 3.827696 4.527550 6.133417 43 H 10.789045 5.145173 2.780883 4.436080 7.178863 36 37 38 39 40 36 H 0.000000 37 H 5.521841 0.000000 38 H 6.587016 2.205220 0.000000 39 H 8.302611 4.647230 2.447330 0.000000 40 H 6.529724 6.309810 4.945324 4.291063 0.000000 41 H 4.103959 4.782923 4.287131 4.943960 2.473367 42 H 2.670016 7.047585 8.440963 10.353557 8.874579 43 H 3.378512 6.099510 7.735173 9.858722 9.148147 41 42 43 41 H 0.000000 42 H 6.516949 0.000000 43 H 6.779361 1.779731 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354187 0.0584877 0.0557080 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6473058935 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.6121003322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000613 -0.000879 0.000726 Rot= 1.000000 0.000024 0.000016 -0.000008 Ang= 0.00 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 3.89D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2143 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2129 385. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152204 A.U. after 9 cycles NFock= 9 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 0.000062428 0.000019280 -0.000010817 2 9 0.000016911 0.000000631 -0.000015137 3 9 -0.000030436 0.000008892 -0.000012081 4 8 -0.000008225 -0.000050622 0.000048004 5 1 0.000006114 0.000019561 -0.000009826 6 7 -0.000015071 0.000108278 0.000002939 7 7 0.000003790 -0.000183130 -0.000089613 8 7 0.000050503 -0.000086687 0.000149292 9 7 0.000035548 0.000019907 0.000021075 10 7 0.000025009 0.000016079 0.000005943 11 6 0.000015878 0.000146209 -0.000240973 12 6 -0.000020964 0.000015263 0.000146256 13 6 -0.000016071 0.000001441 -0.000002364 14 6 -0.000069583 0.000128190 -0.000008122 15 6 0.000029414 -0.000094701 0.000025297 16 6 0.000020110 0.000036903 0.000019485 17 6 -0.000043939 0.000015137 0.000000979 18 6 0.000001336 0.000003530 0.000009063 19 6 -0.000010310 -0.000030373 0.000027548 20 6 0.000041003 0.000052684 -0.000034736 21 6 -0.000020463 -0.000068640 0.000008798 22 6 -0.000043818 -0.000027576 -0.000023314 23 6 -0.000049914 0.000010359 -0.000064987 24 6 0.000014726 0.000007426 0.000035670 25 6 0.000009504 0.000011022 -0.000005501 26 6 0.000001428 0.000006427 -0.000040554 27 6 -0.000002686 0.000025818 0.000021969 28 6 0.000024478 0.000004004 -0.000003754 29 6 -0.000004212 0.000001157 0.000019112 30 6 0.000017921 -0.000035211 -0.000017260 31 6 -0.000041736 -0.000030850 0.000006645 32 1 0.000006187 0.000006004 -0.000032968 33 1 -0.000008372 -0.000009681 0.000037513 34 1 -0.000007411 -0.000012101 0.000017237 35 1 -0.000004067 -0.000002161 -0.000006428 36 1 -0.000010962 -0.000003186 0.000014547 37 1 0.000002625 -0.000012352 0.000000506 38 1 -0.000002905 -0.000007755 -0.000003784 39 1 0.000002287 0.000000660 0.000001625 40 1 0.000004551 -0.000002403 0.000002960 41 1 0.000003576 0.000002332 -0.000005862 42 1 0.000024644 -0.000003707 -0.000004755 43 1 -0.000008826 -0.000006057 0.000010372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240973 RMS 0.000046293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200828 RMS 0.000040622 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -7.66D-07 DEPred=-1.94D-06 R= 3.95D-01 Trust test= 3.95D-01 RLast= 1.63D-02 DXMaxT set to 3.34D-01 ITU= 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00489 0.00748 0.01066 0.01209 0.01240 Eigenvalues --- 0.01291 0.01468 0.01630 0.01713 0.01763 Eigenvalues --- 0.01834 0.01847 0.01894 0.02079 0.02119 Eigenvalues --- 0.02125 0.02133 0.02149 0.02179 0.02184 Eigenvalues --- 0.02192 0.02224 0.02225 0.02250 0.02256 Eigenvalues --- 0.02259 0.02263 0.02279 0.02291 0.02355 Eigenvalues --- 0.02381 0.02502 0.02523 0.02558 0.02624 Eigenvalues --- 0.03644 0.05297 0.05535 0.06525 0.06985 Eigenvalues --- 0.07990 0.08167 0.09210 0.11975 0.12693 Eigenvalues --- 0.15753 0.15948 0.15988 0.15995 0.16000 Eigenvalues --- 0.16000 0.16005 0.16006 0.16028 0.16067 Eigenvalues --- 0.16200 0.16800 0.19140 0.22012 0.22052 Eigenvalues --- 0.22648 0.22926 0.23309 0.23493 0.23605 Eigenvalues --- 0.23745 0.23976 0.24817 0.24929 0.24968 Eigenvalues --- 0.24987 0.25086 0.25498 0.25815 0.25843 Eigenvalues --- 0.27555 0.28046 0.28849 0.33029 0.34812 Eigenvalues --- 0.34939 0.35415 0.35500 0.35615 0.35677 Eigenvalues --- 0.35828 0.35880 0.35934 0.35969 0.35994 Eigenvalues --- 0.36162 0.36307 0.36390 0.37147 0.38085 Eigenvalues --- 0.40425 0.41274 0.42166 0.42233 0.42924 Eigenvalues --- 0.43883 0.44380 0.44905 0.46075 0.46299 Eigenvalues --- 0.46773 0.47062 0.47286 0.47344 0.49015 Eigenvalues --- 0.49077 0.50014 0.51940 0.52424 0.52602 Eigenvalues --- 0.53505 0.54221 0.54568 0.56397 0.56964 Eigenvalues --- 0.60841 0.68713 1.28698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.71678401D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92465 0.32968 -0.16286 -0.07630 -0.00209 RFO-DIIS coefs: -0.01307 Iteration 1 RMS(Cart)= 0.00298757 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33995 -0.00004 0.00007 -0.00008 -0.00001 3.33994 R2 3.17955 -0.00003 0.00006 -0.00011 -0.00005 3.17950 R3 2.54465 0.00000 -0.00006 0.00003 -0.00004 2.54461 R4 2.59307 -0.00002 -0.00004 0.00007 0.00003 2.59311 R5 1.82334 -0.00001 -0.00000 -0.00001 -0.00002 1.82333 R6 2.66125 0.00003 0.00012 0.00003 0.00015 2.66140 R7 2.56500 -0.00000 0.00002 -0.00001 0.00001 2.56501 R8 2.48891 0.00017 -0.00012 0.00022 0.00010 2.48900 R9 2.55361 0.00012 -0.00007 0.00016 0.00010 2.55371 R10 2.48873 0.00002 -0.00002 0.00002 0.00000 2.48874 R11 2.54078 -0.00010 0.00006 -0.00012 -0.00006 2.54072 R12 2.71874 0.00003 -0.00007 0.00010 0.00003 2.71878 R13 2.52929 0.00000 -0.00003 0.00005 0.00003 2.52932 R14 2.52536 0.00000 0.00001 -0.00002 -0.00001 2.52535 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03559 0.00003 -0.00003 0.00007 0.00004 2.03562 R17 2.03323 0.00003 -0.00000 0.00003 0.00002 2.03325 R18 2.91916 0.00005 0.00000 0.00008 0.00008 2.91924 R19 2.04712 0.00000 -0.00001 0.00001 0.00000 2.04712 R20 2.05624 0.00001 -0.00002 0.00003 0.00001 2.05625 R21 2.94660 -0.00005 0.00007 -0.00037 -0.00030 2.94630 R22 2.77891 -0.00006 0.00002 -0.00003 -0.00001 2.77890 R23 2.63478 -0.00002 -0.00001 -0.00004 -0.00004 2.63473 R24 2.62752 0.00005 0.00007 -0.00002 0.00005 2.62757 R25 2.61327 0.00002 0.00000 0.00003 0.00003 2.61330 R26 2.03934 0.00001 -0.00000 0.00003 0.00003 2.03937 R27 2.63277 -0.00002 0.00004 -0.00006 -0.00001 2.63275 R28 2.60761 -0.00000 -0.00008 0.00008 0.00000 2.60761 R29 2.05109 0.00000 -0.00001 0.00001 0.00000 2.05110 R30 2.57688 -0.00002 -0.00006 0.00001 -0.00005 2.57683 R31 2.60707 -0.00007 -0.00004 -0.00007 -0.00011 2.60696 R32 2.04210 -0.00000 -0.00002 0.00001 -0.00001 2.04209 R33 2.64365 0.00002 -0.00004 0.00007 0.00003 2.64368 R34 2.03568 0.00001 -0.00001 0.00003 0.00001 2.03570 R35 2.77400 -0.00003 0.00003 -0.00005 -0.00002 2.77398 R36 2.64030 -0.00002 0.00001 -0.00003 -0.00002 2.64028 R37 2.64178 -0.00003 0.00003 -0.00006 -0.00002 2.64176 R38 2.61197 0.00003 -0.00003 0.00006 0.00004 2.61201 R39 2.04153 0.00001 -0.00001 0.00001 0.00000 2.04154 R40 2.64084 -0.00002 0.00002 -0.00004 -0.00002 2.64082 R41 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R42 2.64188 -0.00000 0.00001 -0.00001 0.00000 2.64188 R43 2.69857 0.00001 -0.00002 0.00002 -0.00000 2.69857 R44 2.61050 0.00003 -0.00003 0.00005 0.00002 2.61053 R45 2.04101 -0.00000 0.00000 -0.00001 -0.00000 2.04100 R46 2.04035 0.00001 -0.00001 0.00002 0.00001 2.04036 A1 1.55302 -0.00002 -0.00005 0.00001 -0.00004 1.55298 A2 1.90501 -0.00003 -0.00003 -0.00015 -0.00018 1.90483 A3 1.78837 0.00012 -0.00018 0.00042 0.00024 1.78861 A4 1.78431 0.00018 -0.00027 0.00064 0.00037 1.78467 A5 1.91589 -0.00009 0.00015 -0.00036 -0.00021 1.91569 A6 2.10548 0.00014 -0.00009 0.00027 0.00018 2.10566 A7 2.25464 -0.00005 -0.00006 0.00005 -0.00001 2.25463 A8 1.95769 -0.00004 -0.00002 -0.00000 -0.00002 1.95767 A9 2.01129 -0.00020 0.00028 -0.00067 -0.00039 2.01090 A10 2.15052 0.00009 -0.00012 0.00028 0.00016 2.15068 A11 2.12135 0.00011 -0.00016 0.00039 0.00023 2.12158 A12 1.92478 -0.00002 0.00002 -0.00003 -0.00001 1.92477 A13 2.21910 0.00004 -0.00003 0.00012 0.00008 2.21918 A14 2.13930 -0.00002 0.00001 -0.00009 -0.00008 2.13923 A15 1.93190 -0.00001 -0.00006 0.00004 -0.00002 1.93187 A16 1.87817 0.00001 0.00018 -0.00011 0.00007 1.87825 A17 1.91793 -0.00001 -0.00018 0.00012 -0.00006 1.91788 A18 1.92728 0.00003 0.00016 -0.00001 0.00015 1.92743 A19 1.88735 -0.00002 -0.00010 0.00001 -0.00009 1.88726 A20 1.92150 -0.00001 -0.00000 -0.00005 -0.00005 1.92145 A21 1.83240 -0.00001 -0.00013 0.00002 -0.00012 1.83228 A22 1.94897 -0.00001 0.00004 -0.00011 -0.00007 1.94890 A23 1.95921 -0.00007 -0.00025 -0.00037 -0.00062 1.95859 A24 1.91849 0.00001 0.00017 0.00001 0.00019 1.91868 A25 1.95881 0.00003 0.00010 0.00009 0.00020 1.95901 A26 1.84801 0.00004 0.00007 0.00036 0.00043 1.84843 A27 2.09273 -0.00005 0.00002 -0.00002 0.00001 2.09274 A28 2.12051 0.00007 -0.00000 0.00008 0.00008 2.12059 A29 2.06654 -0.00002 -0.00003 -0.00004 -0.00007 2.06647 A30 2.06910 0.00003 0.00005 0.00002 0.00007 2.06917 A31 2.13824 -0.00002 0.00001 -0.00007 -0.00006 2.13818 A32 2.07396 -0.00000 -0.00007 0.00006 -0.00001 2.07395 A33 2.06357 0.00000 -0.00000 0.00001 0.00001 2.06358 A34 2.08914 0.00001 0.00002 0.00002 0.00004 2.08918 A35 2.12912 -0.00001 -0.00001 -0.00003 -0.00004 2.12908 A36 2.07451 -0.00001 -0.00008 0.00007 -0.00001 2.07450 A37 2.06208 -0.00000 0.00005 -0.00008 -0.00004 2.06205 A38 2.14523 0.00001 0.00003 0.00002 0.00004 2.14528 A39 2.07925 0.00003 0.00015 -0.00013 0.00002 2.07927 A40 2.04356 0.00004 0.00007 -0.00005 0.00001 2.04357 A41 2.09589 -0.00002 -0.00001 0.00001 -0.00000 2.09589 A42 2.14257 -0.00002 -0.00007 0.00009 0.00002 2.14258 A43 2.22802 -0.00019 -0.00014 -0.00028 -0.00042 2.22760 A44 2.04249 0.00011 0.00009 0.00017 0.00026 2.04275 A45 2.01256 0.00008 0.00006 0.00011 0.00017 2.01273 A46 1.96759 0.00005 0.00003 0.00001 0.00004 1.96763 A47 2.19290 -0.00013 -0.00008 -0.00012 -0.00020 2.19270 A48 2.12139 0.00007 0.00004 0.00011 0.00015 2.12155 A49 1.95064 0.00002 0.00002 0.00004 0.00006 1.95069 A50 2.10130 -0.00002 0.00001 -0.00003 -0.00003 2.10127 A51 2.23121 -0.00000 -0.00002 -0.00000 -0.00002 2.23119 A52 1.99580 -0.00000 0.00002 -0.00006 -0.00003 1.99577 A53 2.09817 0.00000 -0.00000 0.00001 0.00001 2.09818 A54 2.18916 -0.00000 -0.00002 0.00004 0.00002 2.18918 A55 2.12116 -0.00001 -0.00000 0.00003 0.00003 2.12119 A56 2.07967 0.00001 0.00001 -0.00003 -0.00001 2.07966 A57 2.08235 0.00000 -0.00001 -0.00000 -0.00001 2.08234 A58 2.10416 0.00000 0.00001 0.00000 0.00001 2.10417 A59 2.10664 -0.00000 0.00001 -0.00000 0.00000 2.10664 A60 2.07237 0.00000 -0.00001 0.00000 -0.00001 2.07236 A61 2.08893 0.00000 -0.00000 0.00001 0.00001 2.08894 A62 2.10051 0.00000 -0.00000 0.00001 0.00001 2.10052 A63 2.09374 -0.00000 0.00001 -0.00002 -0.00002 2.09372 A64 2.09773 -0.00001 0.00000 -0.00003 -0.00003 2.09771 A65 2.09174 -0.00000 -0.00001 0.00001 0.00000 2.09175 A66 2.09371 0.00001 0.00001 0.00002 0.00003 2.09373 A67 2.08850 0.00000 0.00000 0.00001 0.00001 2.08851 A68 2.09321 -0.00000 0.00000 -0.00002 -0.00002 2.09319 A69 2.10148 0.00000 -0.00000 0.00001 0.00001 2.10149 A70 2.10469 -0.00000 0.00000 0.00001 0.00001 2.10470 A71 2.07826 -0.00000 -0.00001 -0.00001 -0.00002 2.07824 A72 2.10023 0.00000 0.00001 0.00001 0.00001 2.10025 A73 3.14094 0.00003 -0.00002 0.00026 0.00024 3.14117 A74 3.14065 0.00004 0.00022 0.00088 0.00110 3.14175 D1 -0.00561 0.00004 0.00068 0.00016 0.00085 -0.00477 D2 3.08163 0.00003 0.00051 0.00030 0.00081 3.08244 D3 0.00118 -0.00004 -0.00074 -0.00012 -0.00085 0.00033 D4 3.13410 -0.00001 -0.00027 0.00012 -0.00016 3.13394 D5 -2.85258 0.00000 0.00022 0.00078 0.00100 -2.85158 D6 -0.77436 0.00001 0.00037 0.00074 0.00111 -0.77325 D7 1.29795 0.00001 0.00032 0.00087 0.00119 1.29914 D8 0.00360 -0.00001 -0.00021 0.00031 0.00010 0.00370 D9 3.13777 -0.00001 0.00006 -0.00012 -0.00007 3.13770 D10 -0.01193 0.00001 0.00016 -0.00021 -0.00004 -0.01197 D11 3.13245 -0.00000 -0.00003 -0.00008 -0.00011 3.13234 D12 -0.01314 0.00000 -0.00005 0.00012 0.00008 -0.01306 D13 -3.03767 0.00002 -0.00001 0.00036 0.00035 -3.03732 D14 0.00590 0.00000 0.00016 -0.00027 -0.00011 0.00579 D15 -3.12840 0.00000 -0.00010 0.00015 0.00005 -3.12835 D16 0.01661 -0.00001 -0.00008 0.00005 -0.00002 0.01659 D17 -3.12762 0.00000 0.00011 -0.00006 0.00004 -3.12758 D18 3.02820 -0.00001 -0.00012 -0.00019 -0.00032 3.02788 D19 -0.11603 -0.00000 0.00006 -0.00031 -0.00025 -0.11628 D20 1.75381 0.00002 0.00035 -0.00045 -0.00009 1.75372 D21 -0.35364 -0.00002 0.00008 -0.00038 -0.00030 -0.35395 D22 -2.44592 -0.00002 0.00008 -0.00033 -0.00025 -2.44617 D23 -1.24551 0.00004 0.00039 -0.00014 0.00026 -1.24526 D24 2.93021 -0.00000 0.00012 -0.00007 0.00004 2.93026 D25 0.83794 0.00000 0.00012 -0.00002 0.00010 0.83803 D26 0.00864 -0.00003 -0.00043 -0.00016 -0.00059 0.00804 D27 -3.08113 -0.00001 -0.00026 -0.00029 -0.00055 -3.08168 D28 -0.00786 -0.00000 -0.00014 0.00008 -0.00007 -0.00792 D29 -3.13893 0.00000 0.00014 -0.00006 0.00008 -3.13885 D30 1.21443 -0.00002 -0.00225 0.00011 -0.00214 1.21229 D31 -0.88411 -0.00001 -0.00232 0.00023 -0.00209 -0.88620 D32 -2.93584 -0.00009 -0.00258 -0.00028 -0.00287 -2.93871 D33 -2.99073 0.00001 -0.00196 -0.00001 -0.00197 -2.99271 D34 1.19391 0.00002 -0.00203 0.00011 -0.00192 1.19199 D35 -0.85782 -0.00006 -0.00230 -0.00040 -0.00270 -0.86052 D36 -0.88735 0.00001 -0.00193 -0.00007 -0.00200 -0.88935 D37 -2.98590 0.00002 -0.00200 0.00005 -0.00195 -2.98784 D38 1.24556 -0.00006 -0.00226 -0.00046 -0.00272 1.24284 D39 -0.06664 -0.00001 -0.00130 0.00059 -0.00071 -0.06735 D40 -3.11835 -0.00002 -0.00117 0.00028 -0.00089 -3.11924 D41 1.95974 -0.00002 -0.00133 0.00055 -0.00078 1.95897 D42 -1.09197 -0.00003 -0.00120 0.00024 -0.00096 -1.09293 D43 -2.20400 0.00005 -0.00107 0.00089 -0.00018 -2.20418 D44 1.02747 0.00004 -0.00094 0.00057 -0.00037 1.02711 D45 0.09404 -0.00001 -0.00004 -0.00008 -0.00012 0.09391 D46 -3.03085 -0.00001 -0.00003 -0.00018 -0.00021 -3.03106 D47 -1.96508 0.00003 0.00023 0.00009 0.00032 -1.96476 D48 1.19322 0.00002 0.00024 -0.00001 0.00023 1.19345 D49 2.22486 -0.00003 -0.00008 -0.00021 -0.00029 2.22456 D50 -0.90003 -0.00004 -0.00007 -0.00031 -0.00038 -0.90041 D51 -3.08333 -0.00001 0.00011 -0.00029 -0.00018 -3.08351 D52 -0.00852 -0.00001 -0.00006 -0.00011 -0.00017 -0.00869 D53 -0.02886 0.00000 -0.00001 0.00002 0.00001 -0.02885 D54 3.04595 0.00001 -0.00018 0.00021 0.00002 3.04597 D55 0.04704 -0.00001 0.00027 -0.00041 -0.00015 0.04689 D56 3.13674 0.00001 -0.00019 0.00062 0.00043 3.13718 D57 -3.00598 -0.00001 0.00039 -0.00073 -0.00033 -3.00631 D58 0.08373 0.00001 -0.00006 0.00031 0.00024 0.08397 D59 3.13770 -0.00002 0.00014 -0.00035 -0.00021 3.13749 D60 -0.05993 -0.00001 0.00004 -0.00016 -0.00012 -0.06005 D61 0.06038 -0.00002 0.00030 -0.00052 -0.00022 0.06016 D62 -3.13724 -0.00001 0.00021 -0.00033 -0.00013 -3.13737 D63 -3.10160 0.00001 -0.00010 0.00019 0.00008 -3.10152 D64 0.09436 0.00001 -0.00003 0.00013 0.00010 0.09445 D65 0.09682 0.00000 -0.00001 -0.00000 -0.00001 0.09681 D66 -2.99040 -0.00000 0.00006 -0.00006 0.00000 -2.99040 D67 -0.04235 0.00001 -0.00006 0.00032 0.00025 -0.04210 D68 3.04214 0.00001 -0.00014 0.00037 0.00023 3.04237 D69 3.04085 0.00001 -0.00037 0.00058 0.00022 3.04107 D70 -0.04735 -0.00001 0.00010 -0.00048 -0.00038 -0.04773 D71 0.09296 -0.00002 0.00010 -0.00076 -0.00066 0.09230 D72 -3.10746 -0.00003 -0.00009 -0.00062 -0.00071 -3.10816 D73 -3.06509 -0.00001 0.00009 -0.00067 -0.00057 -3.06567 D74 0.01767 -0.00002 -0.00010 -0.00052 -0.00062 0.01706 D75 0.00349 0.00003 0.00068 0.00005 0.00073 0.00422 D76 3.13393 0.00003 0.00038 0.00020 0.00057 3.13450 D77 -3.12862 -0.00000 0.00017 -0.00020 -0.00003 -3.12866 D78 0.00181 -0.00001 -0.00013 -0.00006 -0.00019 0.00162 D79 -3.06708 -0.00002 -0.00032 -0.00079 -0.00111 -3.06819 D80 0.07501 -0.00002 -0.00028 -0.00082 -0.00110 0.07391 D81 0.08628 -0.00001 -0.00001 -0.00094 -0.00095 0.08533 D82 -3.05482 -0.00001 0.00004 -0.00097 -0.00093 -3.05575 D83 -3.13834 -0.00000 0.00002 -0.00003 -0.00001 -3.13835 D84 0.00950 -0.00000 0.00001 -0.00008 -0.00008 0.00942 D85 0.00275 -0.00000 -0.00003 0.00000 -0.00003 0.00273 D86 -3.13259 -0.00000 -0.00004 -0.00005 -0.00009 -3.13268 D87 3.13859 0.00000 -0.00002 0.00002 -0.00000 3.13859 D88 -0.00153 -0.00000 -0.00003 0.00002 -0.00001 -0.00153 D89 -0.00252 0.00000 0.00002 -0.00001 0.00001 -0.00250 D90 3.14055 0.00000 0.00002 -0.00001 0.00001 3.14056 D91 -0.00100 0.00000 0.00002 0.00001 0.00003 -0.00097 D92 -3.14062 -0.00000 -0.00000 -0.00001 -0.00001 -3.14063 D93 3.13446 0.00000 0.00003 0.00006 0.00009 3.13456 D94 -0.00516 0.00000 0.00001 0.00004 0.00005 -0.00510 D95 -0.00103 -0.00000 -0.00000 -0.00001 -0.00002 -0.00105 D96 3.14127 -0.00000 -0.00003 -0.00002 -0.00005 3.14122 D97 3.13860 0.00000 0.00001 0.00001 0.00002 3.13862 D98 -0.00228 -0.00000 -0.00001 0.00000 -0.00001 -0.00229 D99 0.00127 -0.00000 -0.00000 0.00000 0.00000 0.00127 D100 -3.14126 0.00000 -0.00001 0.00003 0.00002 -3.14124 D101 -3.14104 0.00000 0.00002 0.00001 0.00004 -3.14100 D102 -0.00038 0.00000 0.00002 0.00003 0.00005 -0.00033 D103 0.00052 -0.00000 -0.00001 0.00001 -0.00000 0.00052 D104 3.14062 0.00000 -0.00000 0.00001 0.00000 3.14063 D105 -3.14013 -0.00000 -0.00000 -0.00002 -0.00002 -3.14015 D106 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000201 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.016138 0.000006 NO RMS Displacement 0.002988 0.000004 NO Predicted change in Energy=-8.439150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231405 5.337287 7.762266 2 9 0 -0.211508 7.365369 1.451630 3 9 0 3.028652 10.098407 4.843115 4 8 0 2.777471 5.893685 5.090332 5 1 0 1.832472 5.707676 5.032553 6 7 0 4.856552 6.235235 1.507635 7 7 0 4.813970 8.237078 2.552053 8 7 0 4.709747 7.229603 3.446658 9 7 0 1.914658 7.710866 8.767095 10 7 0 -0.153989 9.184240 15.912860 11 6 0 4.903256 7.588221 1.409487 12 6 0 4.724816 6.048336 2.804759 13 6 0 4.460135 7.505778 4.836377 14 6 0 2.969513 7.286172 5.177268 15 6 0 2.072712 8.055477 4.160042 16 6 0 1.279561 7.347246 3.258250 17 6 0 0.548553 8.056070 2.322515 18 6 0 0.528541 9.448977 2.302586 19 6 0 1.350005 10.139360 3.170147 20 6 0 2.118776 9.441098 4.053788 21 6 0 2.618261 7.814191 6.504024 22 6 0 2.246989 7.099214 7.623895 23 6 0 1.780286 5.498012 9.375190 24 6 0 1.658443 6.840749 9.748470 25 6 0 1.272442 7.322065 11.080443 26 6 0 1.082711 6.441938 12.148840 27 6 0 0.715536 6.916842 13.393896 28 6 0 0.533845 8.289169 13.585233 29 6 0 0.723596 9.178265 12.523171 30 6 0 1.090267 8.693259 11.282738 31 6 0 0.154068 8.783508 14.870009 32 1 0 5.012503 8.108619 0.472672 33 1 0 4.640695 5.107792 3.320483 34 1 0 1.261661 6.268741 3.224302 35 1 0 -0.173708 9.941490 1.637488 36 1 0 2.635393 8.887801 6.625806 37 1 0 1.614673 4.625142 9.984390 38 1 0 1.225424 5.378878 12.019772 39 1 0 0.570657 6.233627 14.217540 40 1 0 0.582356 10.238107 12.675810 41 1 0 1.238829 9.370076 10.454714 42 1 0 4.742929 8.534890 5.022051 43 1 0 5.051847 6.837449 5.458648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064352 0.000000 3 F 5.641392 5.428656 0.000000 4 O 2.783343 4.933559 4.219466 0.000000 5 H 2.783463 4.443964 4.554695 0.964863 0.000000 6 N 6.842376 5.192838 5.421324 4.156314 4.674230 7 N 6.498057 5.217876 3.449764 4.010196 4.630344 8 N 5.324238 5.311998 3.606412 2.867060 3.620778 9 N 2.596899 7.626007 4.726410 4.191083 4.238670 10 N 9.323162 14.575280 11.554400 11.685390 11.593688 11 C 7.250054 5.119790 4.648116 4.575918 5.108108 12 C 5.594601 5.285152 4.840965 3.006645 3.666711 13 C 4.269709 5.770657 2.961574 2.344076 3.190026 14 C 3.320417 4.899546 2.832636 1.408353 1.950757 15 C 4.515502 3.609627 2.356687 2.456720 2.516180 16 C 5.023156 2.342540 3.624914 2.777246 2.478316 17 C 6.309886 1.346552 4.083559 4.159903 3.808899 18 C 7.043709 2.369224 3.623065 5.046713 4.811475 19 C 6.702561 3.617548 2.370307 4.873451 4.831268 20 C 5.532337 4.063262 1.372213 3.753990 3.870192 21 C 2.804975 5.808246 2.853889 2.390025 2.687023 22 C 1.767420 6.649203 4.164000 2.855460 2.970396 23 C 1.682518 8.380757 6.577368 4.417120 4.348009 24 C 2.556108 8.521121 6.045851 4.883380 4.853247 25 C 3.983623 9.742588 7.049582 6.339307 6.284652 26 C 4.667096 10.814714 8.398218 7.279789 7.193248 27 C 6.042194 11.986589 9.412158 8.616705 8.521835 28 C 6.745537 12.191525 9.269414 9.106896 9.027672 29 C 6.300223 11.257888 8.071134 8.381764 8.329702 30 C 4.995845 10.005428 6.870263 7.002154 6.966303 31 C 8.167728 13.498062 10.513363 10.529739 10.442860 32 H 8.279672 5.366663 5.195738 5.587851 6.055546 33 H 5.058337 5.668610 5.461075 2.687302 3.343226 34 H 4.732983 2.552486 4.517649 2.433191 1.977471 35 H 8.030950 2.583093 4.533848 6.084104 5.785880 36 H 3.749786 6.098749 2.190481 3.367877 3.646413 37 H 2.413576 9.146135 7.641249 5.187785 5.073461 38 H 4.374939 10.848805 8.776674 7.119763 7.021242 39 H 6.725480 12.839825 10.433509 9.396357 9.286161 40 H 7.133044 11.613142 8.207009 9.012880 8.972567 41 H 4.949532 9.336908 5.934979 6.574900 6.570039 42 H 4.903182 6.217888 2.327091 3.292970 4.057586 43 H 3.938532 6.636098 3.886650 2.489805 3.438359 6 7 8 9 10 6 N 0.000000 7 N 2.258318 0.000000 8 N 2.184063 1.351364 0.000000 9 N 7.970695 6.878201 6.029194 0.000000 10 N 15.534242 14.285969 13.523414 7.583673 0.000000 11 C 1.357345 1.316983 2.077527 7.942364 15.442501 12 C 1.317124 2.205085 1.344490 6.797826 14.333839 13 C 3.584962 2.424487 1.438714 4.687436 12.115934 14 C 4.258121 3.346341 2.454919 3.765626 11.340717 15 C 4.254210 3.183253 2.853934 4.622627 12.015034 16 C 4.134741 3.712487 3.437370 5.557242 12.867353 17 C 4.747454 4.275421 4.388881 6.596819 13.655176 18 C 5.449015 4.460474 4.870011 6.836097 13.629948 19 C 5.504727 3.999971 4.453202 6.127172 12.866661 20 C 4.925025 3.311940 3.460123 5.025000 12.077625 21 C 5.697978 4.540709 3.750139 2.372177 9.903969 22 C 6.705588 5.797215 4.850926 1.338458 8.878005 23 C 8.479701 7.953674 6.835762 2.298817 7.750537 24 C 8.860356 7.980946 7.012453 1.336355 6.839340 25 C 10.279382 9.279715 8.372472 2.432116 5.371653 26 C 11.292468 10.451944 9.460644 3.706550 4.818454 27 C 12.605388 11.665580 10.723763 4.845168 3.498907 28 C 12.991259 11.834410 11.015968 5.045348 2.586912 29 C 12.127851 10.818511 10.102958 4.204759 3.501455 30 C 10.760085 9.502574 8.754831 2.823681 4.819468 31 C 14.393057 13.181249 12.396039 6.441723 1.158889 32 H 2.145936 2.092783 3.115915 8.862974 16.317139 33 H 2.145726 3.226909 2.126681 6.623658 14.077442 34 H 3.983881 4.116451 3.586363 5.764433 13.095942 35 H 6.249536 5.349615 5.871589 7.756820 14.295456 36 H 6.177809 4.665308 4.142408 2.547499 9.701438 37 H 9.217243 8.861220 7.687955 3.330689 7.685069 38 H 11.154527 10.520679 9.437372 4.061173 5.616022 39 H 13.413075 12.573906 11.581707 5.804819 3.479273 40 H 12.610308 11.153525 10.548161 4.841490 3.483006 41 H 10.147186 8.747421 8.108129 2.461256 5.636118 42 H 4.201481 2.488901 2.046152 4.764818 11.958728 43 H 4.001413 3.234786 2.078201 4.642266 11.912125 11 12 13 14 15 11 C 0.000000 12 C 2.085634 0.000000 13 C 3.456404 2.514292 0.000000 14 C 4.245794 3.200332 1.544794 0.000000 15 C 3.974400 3.591526 2.541533 1.559113 0.000000 16 C 4.075188 3.709798 3.554106 2.557791 1.394241 17 C 4.473918 4.658833 4.682179 3.821440 2.387376 18 C 4.837166 5.424506 5.064934 4.347398 2.788628 19 C 4.715277 5.315951 4.402839 3.846040 2.417595 20 C 4.263662 4.456720 3.136857 2.574814 1.390452 21 C 5.588073 4.608728 2.503730 1.470532 2.418697 22 C 6.775968 5.519786 3.582397 2.557924 3.597651 23 C 8.807630 7.221058 5.640350 4.715329 5.815834 24 C 8.979207 7.631886 5.693891 4.776316 5.733909 25 C 10.333491 9.056943 7.013095 6.142379 7.005018 26 C 11.456187 10.036518 8.124707 7.271559 8.210025 27 C 12.712742 11.355988 9.359487 8.528177 9.402260 28 C 12.954994 11.781519 9.621431 8.810923 9.552851 29 C 11.979639 10.966027 8.708946 7.911160 8.545332 30 C 10.641479 9.595920 7.370325 6.541271 7.218363 31 C 14.323727 13.188751 10.993115 10.203822 10.904799 32 H 1.077206 3.125086 4.439646 5.194560 4.716131 33 H 3.142192 1.075952 2.842688 3.314489 3.998530 34 H 4.277358 3.495431 3.789365 2.786754 2.173899 35 H 5.600485 6.365116 6.134989 5.427762 3.868685 36 H 5.834560 5.198908 2.905465 2.185203 2.662586 37 H 9.650056 7.952709 6.549562 5.659072 6.774957 38 H 11.444903 9.879797 8.160161 7.314334 8.346104 39 H 13.588693 12.146726 10.234873 9.412167 10.330953 40 H 12.354032 11.495730 9.162942 8.404795 8.916465 41 H 9.920644 9.039241 6.739298 5.932063 6.484322 42 H 3.737981 3.331616 1.083291 2.174487 2.846569 43 H 4.120854 2.787969 1.088121 2.148637 3.470621 16 17 18 19 20 16 C 0.000000 17 C 1.382897 0.000000 18 C 2.427880 1.393194 0.000000 19 C 2.794392 2.387657 1.379889 0.000000 20 C 2.391940 2.716838 2.365506 1.363598 0.000000 21 C 3.541920 4.671960 4.969057 4.257889 2.983281 22 C 4.478425 5.648442 6.065540 5.466529 4.271595 23 C 6.409941 7.602701 8.197483 7.760787 6.631729 24 C 6.520969 7.606160 7.969988 7.365480 6.277190 25 C 7.822236 8.818395 9.062445 8.397377 7.387859 26 C 8.938731 9.972332 10.310097 9.713871 8.694725 27 C 10.160447 11.131092 11.378218 10.738352 9.776429 28 C 10.396629 11.265140 11.342103 10.609587 9.730745 29 C 9.460469 10.263691 10.226030 9.423117 8.587552 30 C 8.138795 8.999170 9.029384 8.244562 7.339946 31 C 11.754256 12.574753 12.590600 11.838723 11.012862 32 H 4.719533 4.832341 5.025043 4.981383 4.793073 33 H 4.039337 5.141391 6.065626 6.013977 5.067085 34 H 1.079187 2.125155 3.391301 3.872006 3.389180 35 H 3.386586 2.132072 1.085393 2.170230 3.368142 36 H 3.943605 4.854379 4.841898 3.893610 2.681102 37 H 7.263822 8.462400 9.135600 8.769867 7.656343 38 H 8.980071 10.082773 10.558175 10.049556 8.986468 39 H 11.038511 12.033845 12.341247 11.743382 10.769698 40 H 9.875910 10.580792 10.403336 9.537120 8.794036 41 H 7.475466 8.266545 8.183394 7.325918 6.461517 42 H 4.064039 5.010943 5.098246 4.185189 2.940226 43 H 4.396792 5.621389 6.102548 5.462919 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379546 0.000000 23 C 3.782921 2.418408 0.000000 24 C 3.520692 2.219687 1.398973 0.000000 25 C 4.795522 3.598212 2.548129 1.467929 0.000000 26 C 6.008739 4.718335 3.011767 2.500459 1.397174 27 C 7.203884 5.972564 4.392809 3.766165 2.413797 28 C 7.396886 6.315727 5.202753 4.252458 2.784742 29 C 6.456050 5.535891 4.956878 3.746583 2.414161 30 C 5.093490 4.155252 3.784768 2.471558 1.397957 31 C 8.775052 7.728088 6.605460 5.680460 4.212765 32 H 6.495867 7.733496 9.824324 9.944729 11.275262 33 H 4.642172 5.311774 6.707733 7.294928 8.744433 34 H 3.871092 4.584427 6.220645 6.561204 7.926447 35 H 6.000305 7.055167 9.134256 8.874649 9.905662 36 H 1.080630 2.084726 4.447583 3.859518 4.914566 37 H 4.825990 3.477469 1.077244 2.228562 2.931185 38 H 6.188233 4.829792 2.704788 2.735578 2.158826 39 H 8.135675 6.858243 5.045066 4.639447 3.393903 40 H 6.936226 6.176204 5.898951 4.611868 3.394807 41 H 4.464479 3.766529 4.056036 2.659389 2.141731 42 H 2.688840 3.880783 6.078627 5.892640 7.086560 43 H 2.822973 3.553033 5.276032 5.469714 6.791417 26 27 28 29 30 26 C 0.000000 27 C 1.382214 0.000000 28 C 2.403486 1.397463 0.000000 29 C 2.785063 2.423275 1.398025 0.000000 30 C 2.412186 2.784434 2.402994 1.381431 0.000000 31 C 3.708112 2.445117 1.428023 2.447008 3.708521 32 H 12.431975 13.669027 13.857498 12.835630 11.514481 33 H 9.611403 10.961441 11.504454 10.798235 9.426485 34 H 8.928012 10.204849 10.581150 9.758268 8.417010 35 H 11.149618 12.171787 12.082194 10.949236 9.807475 36 H 6.236744 7.305996 7.294415 6.206307 4.910425 37 H 2.875512 4.205361 5.249700 5.288700 4.302358 38 H 1.080334 2.124508 3.376203 3.865305 3.398031 39 H 2.141288 1.079890 2.150911 3.400760 3.864305 40 H 3.865094 3.400615 2.151223 1.080052 2.141303 41 H 3.386506 3.864063 3.386076 2.140273 1.079710 42 H 8.280626 9.430046 9.544887 8.534387 7.250050 43 H 7.789040 9.043122 9.410698 8.609336 7.284104 31 32 33 34 35 31 C 0.000000 32 H 15.209970 0.000000 33 H 12.924096 4.153702 0.000000 34 H 11.965505 5.002543 3.574203 0.000000 35 H 13.287136 5.622543 7.026776 4.250570 0.000000 36 H 8.610153 6.642201 5.406927 4.507421 5.821051 37 H 6.579866 10.684225 7.334672 6.965977 10.056473 38 H 4.567621 12.455079 9.349609 8.840445 11.426585 39 H 2.664799 14.565954 11.686683 11.014990 13.136212 40 H 2.667170 13.155892 11.415445 10.273671 11.068161 41 H 4.584277 10.745839 8.979811 7.867507 8.947919 42 H 10.867462 4.577251 3.827635 4.526208 6.132464 43 H 10.786524 5.145617 2.780738 4.436354 7.179328 36 37 38 39 40 36 H 0.000000 37 H 5.521976 0.000000 38 H 6.587521 2.205088 0.000000 39 H 8.303144 4.647231 2.447346 0.000000 40 H 6.529995 6.309896 4.945304 4.291028 0.000000 41 H 4.104086 4.782976 4.287103 4.943948 2.473398 42 H 2.671757 7.049605 8.444013 10.356674 8.876449 43 H 3.377195 6.098427 7.734164 9.857173 9.144849 41 42 43 41 H 0.000000 42 H 6.518442 0.000000 43 H 6.775986 1.779706 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3353964 0.0584879 0.0557047 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6071150946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5719113931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000564 -0.000082 -0.000119 Rot= 1.000000 -0.000002 -0.000012 -0.000031 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2003 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3217. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2538 363. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152293 A.U. after 9 cycles NFock= 9 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 -0.000009595 0.000002115 0.000026178 2 9 0.000004412 -0.000004928 -0.000016876 3 9 -0.000010710 -0.000002068 -0.000015144 4 8 0.000005276 -0.000030024 0.000000885 5 1 -0.000002298 0.000005916 -0.000018842 6 7 -0.000021616 0.000021762 -0.000010583 7 7 -0.000019433 -0.000033865 -0.000029393 8 7 0.000031867 -0.000027020 0.000021544 9 7 0.000000462 0.000017677 0.000009373 10 7 -0.000012559 0.000001932 -0.000005085 11 6 0.000018480 0.000047797 -0.000043831 12 6 -0.000012082 -0.000001770 0.000053963 13 6 -0.000013313 -0.000004166 0.000000970 14 6 -0.000066120 0.000056944 0.000003847 15 6 0.000030086 -0.000037516 0.000001004 16 6 0.000013470 0.000009619 -0.000004013 17 6 -0.000026263 0.000026030 0.000015758 18 6 -0.000006195 -0.000011910 0.000001691 19 6 -0.000004926 -0.000007260 0.000002700 20 6 0.000031118 0.000021665 0.000011184 21 6 0.000014803 -0.000012424 0.000000799 22 6 0.000010397 -0.000031994 0.000000800 23 6 0.000014949 -0.000003636 -0.000031423 24 6 -0.000013860 0.000013426 0.000018096 25 6 0.000006779 0.000009864 -0.000006717 26 6 0.000001477 0.000000163 -0.000017964 27 6 -0.000002405 0.000013206 0.000008319 28 6 -0.000008105 -0.000007232 -0.000016644 29 6 -0.000003518 0.000003648 0.000010223 30 6 0.000016070 -0.000017079 -0.000006975 31 6 0.000032274 -0.000002392 0.000021690 32 1 0.000001927 0.000001173 -0.000010344 33 1 0.000001720 -0.000006602 0.000009948 34 1 -0.000006349 -0.000004892 0.000006931 35 1 -0.000002022 0.000002214 -0.000005168 36 1 -0.000009043 0.000001062 0.000011303 37 1 0.000003657 -0.000009103 -0.000000074 38 1 -0.000002431 -0.000005127 -0.000001153 39 1 0.000001579 -0.000002142 0.000000497 40 1 0.000003158 -0.000000106 0.000001066 41 1 0.000001961 0.000003233 -0.000000484 42 1 0.000005402 0.000008777 0.000004108 43 1 0.000001518 -0.000004966 -0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066120 RMS 0.000017225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048822 RMS 0.000011184 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -8.91D-07 DEPred=-8.44D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.27D-03 DXMaxT set to 3.34D-01 ITU= 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00465 0.00647 0.01017 0.01208 0.01241 Eigenvalues --- 0.01305 0.01474 0.01625 0.01680 0.01796 Eigenvalues --- 0.01842 0.01873 0.01927 0.02084 0.02118 Eigenvalues --- 0.02124 0.02142 0.02155 0.02185 0.02189 Eigenvalues --- 0.02191 0.02225 0.02225 0.02252 0.02257 Eigenvalues --- 0.02259 0.02267 0.02283 0.02301 0.02351 Eigenvalues --- 0.02401 0.02500 0.02520 0.02569 0.02622 Eigenvalues --- 0.03629 0.05286 0.05536 0.06643 0.06940 Eigenvalues --- 0.08234 0.08320 0.09235 0.11912 0.12725 Eigenvalues --- 0.15817 0.15943 0.15993 0.15997 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16041 0.16071 Eigenvalues --- 0.16196 0.17163 0.18997 0.22028 0.22048 Eigenvalues --- 0.22909 0.22999 0.23289 0.23567 0.23664 Eigenvalues --- 0.23749 0.23999 0.24833 0.24960 0.24982 Eigenvalues --- 0.25028 0.25107 0.25561 0.25850 0.26026 Eigenvalues --- 0.27656 0.28122 0.29986 0.33407 0.34848 Eigenvalues --- 0.34914 0.35407 0.35446 0.35615 0.35786 Eigenvalues --- 0.35867 0.35886 0.35946 0.35988 0.36071 Eigenvalues --- 0.36305 0.36389 0.36630 0.37038 0.38371 Eigenvalues --- 0.40394 0.41308 0.42017 0.42197 0.42928 Eigenvalues --- 0.43804 0.44338 0.44942 0.46086 0.46252 Eigenvalues --- 0.46794 0.47088 0.47289 0.47328 0.48977 Eigenvalues --- 0.49091 0.50605 0.52044 0.52472 0.52896 Eigenvalues --- 0.53884 0.54222 0.54540 0.56505 0.57022 Eigenvalues --- 0.60637 0.67537 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.93866032D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53465 -0.31882 -0.11838 -0.05475 -0.03708 RFO-DIIS coefs: -0.00683 0.00121 Iteration 1 RMS(Cart)= 0.00167615 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33994 -0.00000 0.00005 -0.00003 0.00002 3.33996 R2 3.17950 -0.00002 -0.00007 -0.00004 -0.00010 3.17939 R3 2.54461 0.00001 -0.00004 0.00003 -0.00001 2.54460 R4 2.59311 -0.00002 0.00002 -0.00001 0.00001 2.59312 R5 1.82333 0.00000 -0.00008 0.00006 -0.00003 1.82330 R6 2.66140 0.00002 0.00026 -0.00004 0.00022 2.66162 R7 2.56501 0.00001 0.00005 0.00000 0.00005 2.56506 R8 2.48900 0.00005 -0.00006 0.00010 0.00004 2.48904 R9 2.55371 0.00003 -0.00004 0.00008 0.00004 2.55375 R10 2.48874 -0.00001 -0.00003 0.00000 -0.00003 2.48871 R11 2.54072 -0.00003 0.00003 -0.00006 -0.00003 2.54069 R12 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71877 R13 2.52932 0.00001 0.00001 0.00003 0.00003 2.52935 R14 2.52535 -0.00001 0.00001 -0.00004 -0.00003 2.52531 R15 2.18998 -0.00000 0.00002 -0.00001 0.00000 2.18999 R16 2.03562 0.00001 -0.00003 0.00005 0.00001 2.03564 R17 2.03325 0.00001 -0.00004 0.00005 0.00002 2.03327 R18 2.91924 0.00001 0.00005 0.00002 0.00006 2.91930 R19 2.04712 0.00001 -0.00003 0.00005 0.00002 2.04714 R20 2.05625 0.00000 -0.00004 0.00004 -0.00000 2.05625 R21 2.94630 -0.00002 -0.00018 -0.00011 -0.00029 2.94601 R22 2.77890 0.00000 0.00003 0.00003 0.00006 2.77896 R23 2.63473 0.00000 -0.00008 0.00005 -0.00003 2.63471 R24 2.62757 0.00002 0.00009 -0.00002 0.00008 2.62765 R25 2.61330 0.00001 0.00002 0.00002 0.00004 2.61334 R26 2.03937 0.00001 -0.00000 0.00002 0.00002 2.03939 R27 2.63275 -0.00002 0.00007 -0.00010 -0.00003 2.63272 R28 2.60761 0.00001 -0.00001 0.00003 0.00002 2.60763 R29 2.05110 0.00000 -0.00002 0.00003 0.00001 2.05110 R30 2.57683 0.00001 -0.00010 0.00006 -0.00003 2.57679 R31 2.60696 0.00000 -0.00010 0.00004 -0.00006 2.60691 R32 2.04209 0.00000 -0.00003 0.00003 -0.00000 2.04209 R33 2.64368 0.00002 0.00001 0.00005 0.00006 2.64373 R34 2.03570 0.00001 -0.00002 0.00003 0.00002 2.03571 R35 2.77398 -0.00002 0.00004 -0.00008 -0.00004 2.77394 R36 2.64028 -0.00001 0.00002 -0.00004 -0.00002 2.64026 R37 2.64176 -0.00001 0.00003 -0.00004 -0.00001 2.64174 R38 2.61201 0.00001 0.00000 0.00002 0.00003 2.61204 R39 2.04154 0.00000 -0.00004 0.00004 -0.00000 2.04153 R40 2.64082 -0.00001 0.00002 -0.00003 -0.00001 2.64081 R41 2.04070 0.00000 -0.00003 0.00002 -0.00000 2.04069 R42 2.64188 -0.00000 0.00002 -0.00002 0.00000 2.64189 R43 2.69857 0.00001 -0.00005 0.00006 0.00001 2.69858 R44 2.61053 0.00001 -0.00003 0.00004 0.00001 2.61054 R45 2.04100 0.00000 -0.00002 0.00002 -0.00001 2.04100 R46 2.04036 0.00000 -0.00002 0.00003 0.00000 2.04036 A1 1.55298 -0.00000 -0.00003 0.00000 -0.00002 1.55296 A2 1.90483 -0.00001 -0.00004 -0.00010 -0.00014 1.90470 A3 1.78861 0.00003 -0.00012 0.00020 0.00008 1.78869 A4 1.78467 0.00004 -0.00012 0.00021 0.00009 1.78476 A5 1.91569 -0.00001 0.00005 -0.00007 -0.00002 1.91567 A6 2.10566 0.00002 -0.00008 0.00010 0.00001 2.10568 A7 2.25463 -0.00002 0.00002 -0.00007 -0.00005 2.25458 A8 1.95767 -0.00001 0.00002 -0.00002 0.00000 1.95767 A9 2.01090 -0.00005 0.00015 -0.00026 -0.00011 2.01079 A10 2.15068 0.00002 -0.00007 0.00010 0.00003 2.15071 A11 2.12158 0.00003 -0.00008 0.00016 0.00008 2.12166 A12 1.92477 -0.00001 0.00005 -0.00008 -0.00003 1.92474 A13 2.21918 0.00001 -0.00000 0.00006 0.00006 2.21924 A14 2.13923 0.00000 -0.00004 0.00002 -0.00003 2.13920 A15 1.93187 -0.00001 -0.00007 -0.00002 -0.00009 1.93178 A16 1.87825 0.00001 0.00001 0.00005 0.00006 1.87830 A17 1.91788 -0.00000 0.00001 -0.00006 -0.00006 1.91782 A18 1.92743 0.00000 0.00010 -0.00001 0.00008 1.92752 A19 1.88726 0.00000 0.00005 -0.00001 0.00004 1.88730 A20 1.92145 -0.00000 -0.00010 0.00006 -0.00004 1.92141 A21 1.83228 0.00000 -0.00010 -0.00006 -0.00016 1.83212 A22 1.94890 -0.00001 0.00009 -0.00014 -0.00004 1.94886 A23 1.95859 0.00000 -0.00058 0.00030 -0.00028 1.95831 A24 1.91868 -0.00001 0.00009 -0.00009 -0.00000 1.91868 A25 1.95901 -0.00002 0.00009 -0.00017 -0.00007 1.95894 A26 1.84843 0.00003 0.00040 0.00014 0.00054 1.84897 A27 2.09274 -0.00001 0.00006 -0.00000 0.00006 2.09280 A28 2.12059 0.00002 0.00002 0.00002 0.00004 2.12063 A29 2.06647 -0.00001 -0.00009 -0.00000 -0.00010 2.06637 A30 2.06917 0.00001 0.00009 -0.00000 0.00009 2.06926 A31 2.13818 -0.00001 -0.00007 0.00003 -0.00005 2.13814 A32 2.07395 -0.00000 -0.00001 -0.00002 -0.00004 2.07391 A33 2.06358 0.00000 -0.00004 0.00004 -0.00000 2.06358 A34 2.08918 0.00000 0.00010 -0.00004 0.00006 2.08924 A35 2.12908 -0.00000 -0.00006 0.00002 -0.00004 2.12904 A36 2.07450 -0.00000 -0.00001 -0.00000 -0.00002 2.07448 A37 2.06205 -0.00000 -0.00003 0.00001 -0.00003 2.06202 A38 2.14528 0.00000 0.00004 0.00001 0.00005 2.14533 A39 2.07927 0.00001 0.00002 0.00002 0.00004 2.07931 A40 2.04357 0.00002 0.00001 0.00002 0.00003 2.04360 A41 2.09589 -0.00000 -0.00005 0.00002 -0.00003 2.09586 A42 2.14258 -0.00001 0.00004 -0.00003 0.00001 2.14259 A43 2.22760 0.00002 -0.00019 0.00019 0.00000 2.22760 A44 2.04275 0.00000 0.00012 -0.00003 0.00010 2.04284 A45 2.01273 -0.00002 0.00007 -0.00016 -0.00009 2.01264 A46 1.96763 0.00001 -0.00001 0.00001 0.00001 1.96764 A47 2.19270 0.00003 -0.00005 0.00015 0.00010 2.19281 A48 2.12155 -0.00003 0.00005 -0.00016 -0.00011 2.12144 A49 1.95069 0.00001 0.00007 -0.00001 0.00006 1.95076 A50 2.10127 -0.00001 -0.00004 -0.00002 -0.00006 2.10121 A51 2.23119 0.00000 -0.00002 0.00003 0.00000 2.23119 A52 1.99577 -0.00000 -0.00006 0.00001 -0.00005 1.99572 A53 2.09818 -0.00001 0.00003 -0.00006 -0.00003 2.09815 A54 2.18918 0.00001 0.00002 0.00005 0.00008 2.18926 A55 2.12119 -0.00000 0.00002 -0.00001 0.00001 2.12120 A56 2.07966 0.00000 -0.00002 0.00000 -0.00001 2.07964 A57 2.08234 0.00000 -0.00000 0.00001 0.00000 2.08234 A58 2.10417 -0.00000 0.00000 -0.00001 -0.00001 2.10416 A59 2.10664 0.00000 0.00004 -0.00002 0.00003 2.10667 A60 2.07236 0.00000 -0.00004 0.00003 -0.00002 2.07234 A61 2.08894 0.00000 -0.00002 0.00003 0.00001 2.08895 A62 2.10052 -0.00000 -0.00001 0.00000 -0.00001 2.10050 A63 2.09372 0.00000 0.00004 -0.00003 0.00001 2.09373 A64 2.09771 -0.00000 0.00003 -0.00003 0.00000 2.09771 A65 2.09175 -0.00000 -0.00003 0.00002 -0.00000 2.09174 A66 2.09373 0.00000 -0.00000 0.00001 0.00000 2.09374 A67 2.08851 -0.00000 -0.00003 0.00001 -0.00001 2.08850 A68 2.09319 0.00000 0.00003 -0.00003 0.00001 2.09319 A69 2.10149 0.00000 -0.00001 0.00001 0.00001 2.10150 A70 2.10470 -0.00000 0.00002 -0.00001 0.00001 2.10471 A71 2.07824 0.00000 0.00001 -0.00000 0.00001 2.07825 A72 2.10025 -0.00000 -0.00003 0.00001 -0.00002 2.10023 A73 3.14117 0.00001 0.00019 -0.00006 0.00013 3.14130 A74 3.14175 -0.00003 0.00044 -0.00232 -0.00188 3.13988 D1 -0.00477 0.00000 0.00034 0.00001 0.00034 -0.00443 D2 3.08244 0.00000 0.00035 0.00004 0.00039 3.08283 D3 0.00033 -0.00000 -0.00039 0.00007 -0.00033 0.00000 D4 3.13394 0.00000 -0.00011 0.00015 0.00003 3.13397 D5 -2.85158 0.00001 0.00141 0.00034 0.00176 -2.84982 D6 -0.77325 -0.00001 0.00151 0.00013 0.00163 -0.77161 D7 1.29914 0.00003 0.00170 0.00041 0.00210 1.30125 D8 0.00370 -0.00001 0.00008 -0.00047 -0.00039 0.00331 D9 3.13770 -0.00000 0.00007 -0.00014 -0.00007 3.13763 D10 -0.01197 0.00001 -0.00004 0.00026 0.00022 -0.01175 D11 3.13234 0.00000 0.00005 0.00009 0.00014 3.13248 D12 -0.01306 -0.00000 0.00005 -0.00028 -0.00022 -0.01328 D13 -3.03732 0.00000 0.00016 0.00010 0.00026 -3.03706 D14 0.00579 0.00001 -0.00008 0.00047 0.00038 0.00617 D15 -3.12835 0.00000 -0.00008 0.00014 0.00007 -3.12828 D16 0.01659 -0.00000 -0.00001 0.00000 -0.00000 0.01658 D17 -3.12758 0.00000 -0.00009 0.00016 0.00007 -3.12750 D18 3.02788 -0.00001 -0.00014 -0.00040 -0.00054 3.02734 D19 -0.11628 -0.00001 -0.00022 -0.00024 -0.00046 -0.11674 D20 1.75372 -0.00000 -0.00017 -0.00027 -0.00044 1.75328 D21 -0.35395 -0.00001 -0.00026 -0.00027 -0.00053 -0.35448 D22 -2.44617 -0.00001 -0.00016 -0.00033 -0.00048 -2.44665 D23 -1.24526 0.00001 -0.00004 0.00019 0.00015 -1.24511 D24 2.93026 0.00000 -0.00013 0.00019 0.00006 2.93032 D25 0.83803 0.00000 -0.00002 0.00013 0.00010 0.83814 D26 0.00804 -0.00000 -0.00018 -0.00008 -0.00026 0.00779 D27 -3.08168 -0.00000 -0.00019 -0.00012 -0.00031 -3.08199 D28 -0.00792 0.00000 -0.00013 0.00013 0.00001 -0.00792 D29 -3.13885 -0.00000 0.00005 -0.00006 -0.00002 -3.13887 D30 1.21229 -0.00001 -0.00027 -0.00014 -0.00042 1.21187 D31 -0.88620 0.00001 -0.00037 0.00010 -0.00027 -0.88647 D32 -2.93871 -0.00001 -0.00099 0.00010 -0.00090 -2.93960 D33 -2.99271 -0.00001 -0.00024 -0.00011 -0.00034 -2.99305 D34 1.19199 0.00001 -0.00034 0.00014 -0.00020 1.19179 D35 -0.86052 -0.00001 -0.00096 0.00013 -0.00083 -0.86134 D36 -0.88935 -0.00000 -0.00027 -0.00005 -0.00032 -0.88967 D37 -2.98784 0.00002 -0.00037 0.00020 -0.00017 -2.98802 D38 1.24284 -0.00001 -0.00099 0.00019 -0.00080 1.24204 D39 -0.06735 0.00001 -0.00130 0.00074 -0.00056 -0.06791 D40 -3.11924 0.00001 -0.00116 0.00056 -0.00060 -3.11984 D41 1.95897 0.00000 -0.00131 0.00053 -0.00079 1.95818 D42 -1.09293 0.00000 -0.00118 0.00036 -0.00082 -1.09375 D43 -2.20418 -0.00000 -0.00091 0.00036 -0.00055 -2.20473 D44 1.02711 -0.00000 -0.00078 0.00019 -0.00059 1.02652 D45 0.09391 0.00000 0.00021 0.00021 0.00042 0.09433 D46 -3.03106 -0.00000 0.00008 0.00002 0.00010 -3.03096 D47 -1.96476 0.00001 0.00067 0.00019 0.00086 -1.96390 D48 1.19345 0.00000 0.00054 0.00000 0.00054 1.19399 D49 2.22456 0.00001 0.00025 0.00031 0.00056 2.22512 D50 -0.90041 0.00000 0.00012 0.00012 0.00024 -0.90017 D51 -3.08351 -0.00000 -0.00002 -0.00018 -0.00020 -3.08372 D52 -0.00869 -0.00000 0.00004 -0.00012 -0.00008 -0.00877 D53 -0.02885 -0.00000 -0.00014 -0.00002 -0.00016 -0.02901 D54 3.04597 0.00000 -0.00008 0.00004 -0.00004 3.04593 D55 0.04689 0.00000 0.00030 -0.00014 0.00017 0.04706 D56 3.13718 0.00000 0.00015 0.00015 0.00031 3.13748 D57 -3.00631 0.00000 0.00043 -0.00030 0.00012 -3.00619 D58 0.08397 0.00000 0.00028 -0.00001 0.00026 0.08423 D59 3.13749 -0.00001 0.00016 -0.00049 -0.00033 3.13716 D60 -0.06005 0.00000 -0.00002 0.00007 0.00005 -0.05999 D61 0.06016 -0.00001 0.00011 -0.00055 -0.00044 0.05972 D62 -3.13737 -0.00000 -0.00007 0.00001 -0.00006 -3.13743 D63 -3.10152 0.00001 -0.00012 0.00048 0.00035 -3.10117 D64 0.09445 0.00000 -0.00007 0.00025 0.00018 0.09464 D65 0.09681 0.00000 0.00006 -0.00010 -0.00003 0.09678 D66 -2.99040 -0.00001 0.00012 -0.00032 -0.00020 -2.99060 D67 -0.04210 0.00000 0.00005 0.00006 0.00012 -0.04198 D68 3.04237 0.00001 -0.00001 0.00030 0.00029 3.04267 D69 3.04107 -0.00000 -0.00038 0.00029 -0.00010 3.04097 D70 -0.04773 -0.00000 -0.00023 -0.00001 -0.00024 -0.04798 D71 0.09230 -0.00001 -0.00047 -0.00027 -0.00075 0.09155 D72 -3.10816 -0.00001 -0.00046 -0.00023 -0.00069 -3.10885 D73 -3.06567 -0.00000 -0.00035 -0.00009 -0.00043 -3.06610 D74 0.01706 -0.00000 -0.00033 -0.00005 -0.00038 0.01668 D75 0.00422 0.00000 0.00039 -0.00013 0.00026 0.00448 D76 3.13450 0.00000 0.00020 0.00008 0.00028 3.13478 D77 -3.12866 -0.00000 0.00008 -0.00022 -0.00013 -3.12879 D78 0.00162 -0.00000 -0.00010 -0.00001 -0.00011 0.00152 D79 -3.06819 -0.00001 -0.00109 -0.00075 -0.00183 -3.07002 D80 0.07391 -0.00001 -0.00103 -0.00075 -0.00179 0.07212 D81 0.08533 -0.00001 -0.00089 -0.00096 -0.00186 0.08347 D82 -3.05575 -0.00001 -0.00084 -0.00097 -0.00181 -3.05757 D83 -3.13835 -0.00000 0.00003 -0.00002 0.00001 -3.13834 D84 0.00942 -0.00000 -0.00006 -0.00007 -0.00013 0.00929 D85 0.00273 -0.00000 -0.00003 -0.00001 -0.00003 0.00270 D86 -3.13268 -0.00000 -0.00011 -0.00006 -0.00018 -3.13286 D87 3.13859 0.00000 -0.00003 0.00001 -0.00002 3.13857 D88 -0.00153 -0.00000 -0.00002 -0.00001 -0.00002 -0.00156 D89 -0.00250 0.00000 0.00002 0.00001 0.00003 -0.00248 D90 3.14056 0.00000 0.00004 -0.00002 0.00002 3.14058 D91 -0.00097 -0.00000 0.00002 -0.00002 -0.00000 -0.00097 D92 -3.14063 -0.00000 -0.00003 0.00000 -0.00002 -3.14065 D93 3.13456 0.00000 0.00011 0.00003 0.00014 3.13470 D94 -0.00510 0.00000 0.00006 0.00006 0.00012 -0.00498 D95 -0.00105 0.00000 -0.00001 0.00006 0.00005 -0.00100 D96 3.14122 0.00000 -0.00004 0.00012 0.00007 3.14129 D97 3.13862 0.00000 0.00004 0.00003 0.00007 3.13869 D98 -0.00229 0.00000 0.00000 0.00009 0.00009 -0.00220 D99 0.00127 -0.00000 0.00000 -0.00006 -0.00005 0.00121 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14100 -0.00000 0.00004 -0.00012 -0.00008 -3.14108 D102 -0.00033 -0.00000 0.00004 -0.00006 -0.00002 -0.00035 D103 0.00052 0.00000 -0.00001 0.00003 0.00002 0.00054 D104 3.14063 0.00000 -0.00003 0.00005 0.00002 3.14065 D105 -3.14015 -0.00000 -0.00001 -0.00003 -0.00004 -3.14019 D106 -0.00004 -0.00000 -0.00003 -0.00001 -0.00004 -0.00008 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.008678 0.000006 NO RMS Displacement 0.001676 0.000004 NO Predicted change in Energy=-1.966512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231281 5.337641 7.762110 2 9 0 -0.209141 7.364078 1.448997 3 9 0 3.026074 10.099485 4.843277 4 8 0 2.777217 5.894451 5.090524 5 1 0 1.832383 5.708294 5.030793 6 7 0 4.856771 6.234384 1.509132 7 7 0 4.813458 8.236873 2.552132 8 7 0 4.709688 7.229982 3.447479 9 7 0 1.914364 7.711076 8.767301 10 7 0 -0.153794 9.183629 15.913293 11 6 0 4.903223 7.587333 1.410008 12 6 0 4.725190 6.048289 2.806408 13 6 0 4.459458 7.507004 4.836918 14 6 0 2.968712 7.287144 5.177258 15 6 0 2.072247 8.055754 4.159446 16 6 0 1.280360 7.347052 3.256935 17 6 0 0.549358 8.055359 2.320772 18 6 0 0.528164 9.448236 2.301049 19 6 0 1.348425 10.139172 3.169321 20 6 0 2.117265 9.441459 4.053308 21 6 0 2.617037 7.814874 6.504050 22 6 0 2.246420 7.099596 7.623908 23 6 0 1.780176 5.498126 9.375005 24 6 0 1.658396 6.840816 9.748591 25 6 0 1.272750 7.321958 11.080708 26 6 0 1.081171 6.441514 12.148501 27 6 0 0.714349 6.916303 13.393723 28 6 0 0.534894 8.288811 13.585816 29 6 0 0.726457 9.178219 12.524338 30 6 0 1.092763 8.693324 11.283747 31 6 0 0.155579 8.783021 14.870782 32 1 0 5.012347 8.107110 0.472826 33 1 0 4.641407 5.108077 3.322813 34 1 0 1.263362 6.268526 3.222841 35 1 0 -0.173929 9.940227 1.635393 36 1 0 2.633511 8.888473 6.626012 37 1 0 1.614833 4.625125 9.984105 38 1 0 1.222013 5.378278 12.018841 39 1 0 0.568019 6.232835 14.216897 40 1 0 0.586948 10.238203 12.677556 41 1 0 1.242730 9.370389 10.456178 42 1 0 4.741947 8.536300 5.022101 43 1 0 5.051118 6.839208 5.459809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.065233 0.000000 3 F 5.641493 5.428647 0.000000 4 O 2.783066 4.933443 4.219642 0.000000 5 H 2.785067 4.442827 4.554407 0.964849 0.000000 6 N 6.840839 5.190693 5.422820 4.155293 4.671808 7 N 6.497465 5.215859 3.451581 4.009570 4.628637 8 N 5.323486 5.311007 3.607889 2.866650 3.619572 9 N 2.596929 7.628058 4.726348 4.190864 4.240207 10 N 9.323197 14.578399 11.554030 11.685113 11.595329 11 C 7.249109 5.117386 4.649939 4.575144 5.105970 12 C 5.593173 5.284079 4.842316 3.005902 3.664945 13 C 4.269386 5.770118 2.962362 2.344052 3.189745 14 C 3.320516 4.899449 2.832684 1.408470 1.950760 15 C 4.515819 3.609665 2.356745 2.456649 2.515423 16 C 5.023802 2.342551 3.624899 2.777171 2.477263 17 C 6.310548 1.346545 4.083577 4.159856 3.807766 18 C 7.044203 2.369246 3.623065 5.046662 4.810370 19 C 6.702824 3.617550 2.370276 4.873410 4.830318 20 C 5.532589 4.063263 1.372219 3.754014 3.869516 21 C 2.805033 5.808964 2.853932 2.389925 2.687722 22 C 1.767432 6.650509 4.164025 2.855199 2.971766 23 C 1.682463 8.382170 6.577334 4.416780 4.349606 24 C 2.556138 8.523190 6.045790 4.883130 4.854946 25 C 3.983640 9.745134 7.049422 6.339046 6.286380 26 C 4.667089 10.816442 8.398196 7.279485 7.194699 27 C 6.042211 11.988737 9.412059 8.616422 8.523373 28 C 6.745568 12.194717 9.269116 9.106644 9.029450 29 C 6.300266 11.261866 8.070667 8.381548 8.331666 30 C 4.995874 10.009204 6.869835 7.001934 6.968276 31 C 8.167765 13.501508 10.513024 10.529495 10.444663 32 H 8.278765 5.363669 5.197661 5.587021 6.053227 33 H 5.056557 5.668206 5.462167 2.686706 3.341867 34 H 4.733749 2.552455 4.517656 2.433090 1.976445 35 H 8.031532 2.583123 4.533862 6.084036 5.784746 36 H 3.749789 6.099667 2.190616 3.367870 3.646926 37 H 2.413493 9.147504 7.641226 5.187433 5.075026 38 H 4.374933 10.849572 8.776853 7.119458 7.022413 39 H 6.725480 12.841455 10.433493 9.396050 9.287533 40 H 7.133088 11.617869 8.206369 9.012686 8.974640 41 H 4.949575 9.341441 5.934353 6.574727 6.572171 42 H 4.903316 6.217270 2.328035 3.293055 4.057493 43 H 3.937864 6.635694 3.887200 2.489892 3.438499 6 7 8 9 10 6 N 0.000000 7 N 2.258248 0.000000 8 N 2.184041 1.351386 0.000000 9 N 7.969906 6.878193 6.028748 0.000000 10 N 15.533308 14.286027 13.522823 7.583593 0.000000 11 C 1.357370 1.316969 2.077605 7.942188 15.442373 12 C 1.317144 2.205073 1.344474 6.796901 14.332665 13 C 3.584909 2.424514 1.438714 4.686904 12.115249 14 C 4.257724 3.346096 2.454873 3.765605 11.340598 15 C 4.253837 3.182845 2.853926 4.623426 12.015835 16 C 4.133226 3.710971 3.436612 5.558652 12.869080 17 C 4.746421 4.274228 4.388515 6.598447 13.657380 18 C 5.449111 4.460290 4.870328 6.837521 13.631885 19 C 5.505641 4.000765 4.454082 6.128076 12.867733 20 C 4.925754 3.312705 3.460971 5.025647 12.078222 21 C 5.697680 4.540926 3.750189 2.372094 9.903780 22 C 6.704700 5.797068 4.850490 1.338476 8.877957 23 C 8.478176 7.953183 6.834979 2.298795 7.750637 24 C 8.859235 7.980753 7.011837 1.336339 6.839324 25 C 10.278282 9.279563 8.371809 2.432063 5.371660 26 C 11.291334 10.451965 9.460212 3.706550 4.818505 27 C 12.604291 11.665620 10.723288 4.845150 3.498953 28 C 12.990211 11.834314 11.015258 5.045275 2.586917 29 C 12.126846 10.818253 10.102036 4.204634 3.501413 30 C 10.759053 9.502263 8.753891 2.823532 4.819441 31 C 14.392026 13.181170 12.395309 6.441650 1.158892 32 H 2.145982 2.092823 3.116010 8.862994 16.317351 33 H 2.145783 3.226904 2.126660 6.622297 14.075662 34 H 3.981275 4.114294 3.584972 5.765917 13.097853 35 H 6.249573 5.349379 5.871866 7.758492 14.297947 36 H 6.178149 4.666181 4.142967 2.547265 9.701020 37 H 9.215478 8.860595 7.687060 3.330680 7.685263 38 H 11.153401 10.520866 9.437211 4.061257 5.616075 39 H 13.411960 12.574047 11.581368 5.804820 3.479362 40 H 12.609347 11.153157 10.547071 4.841331 3.482933 41 H 10.146203 8.746936 8.106973 2.461039 5.636069 42 H 4.201541 2.489080 2.046202 4.764740 11.958486 43 H 4.001428 3.234893 2.078160 4.641001 11.910615 11 12 13 14 15 11 C 0.000000 12 C 2.085733 0.000000 13 C 3.456456 2.514246 0.000000 14 C 4.245541 3.200141 1.544828 0.000000 15 C 3.974073 3.591481 2.541432 1.558959 0.000000 16 C 4.073575 3.708991 3.553674 2.557687 1.394227 17 C 4.472659 4.658513 4.681940 3.821379 2.387448 18 C 4.837154 5.424947 5.064986 4.347318 2.788698 19 C 4.716318 5.316914 4.403148 3.845934 2.417621 20 C 4.264549 4.457537 3.137201 2.574743 1.390492 21 C 5.588174 4.608437 2.503724 1.470562 2.419089 22 C 6.775621 5.518864 3.582016 2.557925 3.598204 23 C 8.806780 7.219574 5.639892 4.715324 5.816255 24 C 8.978761 7.630677 5.693355 4.776319 5.734622 25 C 10.333111 9.055695 7.012437 6.142330 7.005820 26 C 11.455838 10.035348 8.124491 7.271598 8.210542 27 C 12.712449 11.354802 9.359150 8.528187 9.402878 28 C 12.954716 11.780245 9.620637 8.810827 9.553755 29 C 11.979341 10.964693 8.707737 7.910970 8.546490 30 C 10.641125 9.594582 7.369097 6.541080 7.219525 31 C 14.323485 13.187464 10.992271 10.203713 10.905744 32 H 1.077213 3.125190 4.439719 5.194272 4.715717 33 H 3.142304 1.075961 2.842616 3.314394 3.998667 34 H 4.274833 3.493733 3.788681 2.786673 2.173869 35 H 5.600392 6.365519 6.135032 5.427693 3.868771 36 H 5.835345 5.199148 2.905753 2.185293 2.663154 37 H 9.649006 7.951041 6.549096 5.659074 6.775331 38 H 11.444587 9.878770 8.160426 7.314505 8.346369 39 H 13.588416 12.145591 10.234785 9.412225 10.331411 40 H 12.353743 11.494346 9.161407 8.404524 8.917813 41 H 9.920266 9.037857 6.737628 5.931772 6.485769 42 H 3.738150 3.331633 1.083301 2.174586 2.846471 43 H 4.120977 2.787888 1.088120 2.148696 3.470533 16 17 18 19 20 16 C 0.000000 17 C 1.382918 0.000000 18 C 2.427857 1.393178 0.000000 19 C 2.794323 2.387638 1.379897 0.000000 20 C 2.391895 2.716851 2.365523 1.363580 0.000000 21 C 3.542502 4.672573 4.969555 4.258186 2.983570 22 C 4.479393 5.649491 6.066411 5.467062 4.272024 23 C 6.410860 7.603719 8.198278 7.761200 6.632041 24 C 6.522330 7.607731 7.971320 7.366276 6.277751 25 C 7.823817 8.820297 9.064099 8.398361 7.388494 26 C 8.939778 9.973544 10.311087 9.714410 8.695132 27 C 10.161712 11.132605 11.379489 10.739056 9.776909 28 C 10.398482 11.267472 11.344175 10.610798 9.731455 29 C 9.462808 10.266690 10.228777 9.424787 8.588480 30 C 8.141090 9.002066 9.032028 8.246196 7.340883 31 C 11.756214 12.577252 12.592836 11.840025 11.013605 32 H 4.717698 4.830719 5.024829 4.982437 4.793937 33 H 4.039058 5.141539 6.066280 6.014915 5.067851 34 H 1.079199 2.125160 3.391279 3.871950 3.389149 35 H 3.386578 2.132045 1.085398 2.170271 3.368182 36 H 3.944322 4.855189 4.842636 3.894150 2.681625 37 H 7.264681 8.463357 9.136335 8.770232 7.656623 38 H 8.980561 10.083242 10.558479 10.049681 8.986692 39 H 11.039460 12.034937 12.342116 11.743825 10.770050 40 H 9.878647 10.584384 10.406700 9.539192 8.795131 41 H 7.478263 8.270120 8.186745 7.328061 6.462709 42 H 4.063583 5.010617 5.098207 4.185449 2.940549 43 H 4.396496 5.621247 6.102614 5.463152 4.166227 21 22 23 24 25 21 C 0.000000 22 C 1.379515 0.000000 23 C 3.782861 2.418352 0.000000 24 C 3.520629 2.219688 1.399004 0.000000 25 C 4.795401 3.598186 2.548188 1.467908 0.000000 26 C 6.008729 4.718349 3.011788 2.500440 1.397163 27 C 7.203835 5.972570 4.392870 3.766153 2.413795 28 C 7.396712 6.315687 5.202843 4.252440 2.784745 29 C 6.455762 5.535808 4.956985 3.746562 2.414168 30 C 5.093190 4.155154 3.784854 2.471523 1.397950 31 C 8.774866 7.728047 6.605559 5.680445 4.212771 32 H 6.496043 7.733267 9.823569 9.944461 11.275114 33 H 4.641670 5.310512 6.705804 7.293241 8.742657 34 H 3.871687 4.585463 6.221715 6.562696 7.928170 35 H 6.000870 7.056174 9.135227 8.876246 9.907683 36 H 1.080630 2.084639 4.447426 3.859307 4.914261 37 H 4.825940 3.477418 1.077253 2.228599 2.931291 38 H 6.188377 4.829884 2.704770 2.735596 2.158833 39 H 8.135682 6.858265 5.045100 4.639431 3.393894 40 H 6.935845 6.176087 5.899064 4.611840 3.394810 41 H 4.464040 3.766383 4.056131 2.659360 2.141731 42 H 2.689213 3.880872 6.078680 5.892593 7.086372 43 H 2.822608 3.552106 5.275066 5.468475 6.789964 26 27 28 29 30 26 C 0.000000 27 C 1.382230 0.000000 28 C 2.403497 1.397456 0.000000 29 C 2.785072 2.423271 1.398027 0.000000 30 C 2.412173 2.784421 2.402993 1.381437 0.000000 31 C 3.708124 2.445110 1.428026 2.447015 3.708528 32 H 12.431804 13.668957 13.857529 12.835694 11.514460 33 H 9.609688 10.959685 11.502598 10.796339 9.424613 34 H 8.929195 10.206266 10.583170 9.760759 8.419439 35 H 11.150861 12.173392 12.084793 10.952646 9.810709 36 H 6.236606 7.305789 7.294016 6.205728 4.909835 37 H 2.875531 4.205456 5.249875 5.288918 4.302542 38 H 1.080333 2.124509 3.376202 3.865314 3.398028 39 H 2.141292 1.079887 2.150906 3.400757 3.864289 40 H 3.865100 3.400610 2.151227 1.080048 2.141309 41 H 3.386498 3.864052 3.386072 2.140269 1.079712 42 H 8.281001 9.430269 9.544515 8.533450 7.249096 43 H 7.788276 9.042151 9.409018 8.607045 7.281797 31 32 33 34 35 31 C 0.000000 32 H 15.210068 0.000000 33 H 12.922207 4.153820 0.000000 34 H 11.967639 4.999786 3.573209 0.000000 35 H 13.289966 5.622218 7.027413 4.250552 0.000000 36 H 8.609733 6.643123 5.406862 4.508104 5.821871 37 H 6.580055 10.683246 7.332544 6.966993 10.057384 38 H 4.567616 12.454864 9.348057 8.841034 11.426987 39 H 2.664792 14.565866 11.684975 11.016081 13.137332 40 H 2.667185 13.156030 11.413502 10.276551 11.072356 41 H 4.584280 10.745845 8.977929 7.870397 8.951976 42 H 10.867021 4.577469 3.827584 4.525559 6.132425 43 H 10.784763 5.145782 2.780545 4.435853 7.179387 36 37 38 39 40 36 H 0.000000 37 H 5.521833 0.000000 38 H 6.587595 2.204926 0.000000 39 H 8.303024 4.647266 2.447330 0.000000 40 H 6.529270 6.310140 4.945308 4.291026 0.000000 41 H 4.103253 4.783184 4.287108 4.943935 2.473392 42 H 2.672462 7.049653 8.444963 10.357214 8.875047 43 H 3.377031 6.097497 7.734162 9.856594 9.142092 41 42 43 41 H 0.000000 42 H 6.516856 0.000000 43 H 6.773064 1.779689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354583 0.0584828 0.0557011 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.5997045549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5645000181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.001583 -0.000834 0.000363 Rot= 1.000000 0.000013 -0.000003 -0.000060 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 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1950 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1927 1811. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152304 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 -0.000033393 0.000015123 -0.000009873 2 9 -0.000011113 -0.000004937 -0.000008548 3 9 -0.000003216 -0.000014606 -0.000007850 4 8 0.000011713 0.000011587 -0.000001767 5 1 -0.000012926 -0.000003606 0.000006272 6 7 0.000030244 0.000004002 -0.000011705 7 7 0.000022422 -0.000001233 -0.000000599 8 7 0.000014107 0.000007457 0.000003712 9 7 -0.000018171 0.000008430 0.000009303 10 7 0.000055394 0.000001235 0.000008067 11 6 -0.000043265 -0.000002921 -0.000004831 12 6 -0.000025353 0.000000832 0.000009652 13 6 0.000000272 0.000010109 -0.000001747 14 6 -0.000052127 -0.000033682 0.000022905 15 6 0.000008754 0.000030219 -0.000010191 16 6 0.000000832 -0.000010718 -0.000005360 17 6 0.000010539 0.000027222 0.000016513 18 6 -0.000011652 -0.000018364 -0.000006164 19 6 -0.000009044 0.000004736 -0.000010132 20 6 0.000027921 -0.000013440 0.000027604 21 6 0.000026618 0.000000929 -0.000015115 22 6 0.000032847 -0.000030756 -0.000001332 23 6 0.000034710 -0.000011349 0.000006002 24 6 -0.000019002 0.000013989 -0.000002474 25 6 0.000005047 0.000003912 -0.000003478 26 6 -0.000009301 0.000001493 0.000000283 27 6 0.000008873 0.000004212 -0.000003106 28 6 0.000048314 -0.000002468 0.000002419 29 6 0.000007357 -0.000002826 0.000006247 30 6 0.000004591 -0.000002083 -0.000000593 31 6 -0.000098717 -0.000002692 -0.000011794 32 1 0.000000004 -0.000000656 -0.000003189 33 1 0.000001781 -0.000001806 -0.000002710 34 1 -0.000005732 0.000000947 -0.000004821 35 1 0.000000097 0.000006068 -0.000001389 36 1 -0.000004619 0.000005595 0.000003545 37 1 0.000004753 -0.000004023 -0.000000979 38 1 -0.000002842 -0.000003236 -0.000000837 39 1 0.000003152 -0.000002529 0.000002848 40 1 0.000004289 0.000002145 0.000001860 41 1 0.000000521 0.000001092 0.000000863 42 1 -0.000003667 0.000011930 0.000002649 43 1 -0.000001012 -0.000005336 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098717 RMS 0.000017124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091463 RMS 0.000009696 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.07D-07 DEPred=-1.97D-07 R= 5.44D-01 Trust test= 5.44D-01 RLast= 6.29D-03 DXMaxT set to 3.34D-01 ITU= 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00293 0.00538 0.00983 0.01209 0.01242 Eigenvalues --- 0.01344 0.01475 0.01625 0.01681 0.01833 Eigenvalues --- 0.01847 0.01884 0.02082 0.02114 0.02123 Eigenvalues --- 0.02138 0.02147 0.02182 0.02188 0.02189 Eigenvalues --- 0.02217 0.02225 0.02234 0.02256 0.02257 Eigenvalues --- 0.02259 0.02266 0.02289 0.02350 0.02383 Eigenvalues --- 0.02469 0.02509 0.02552 0.02568 0.03616 Eigenvalues --- 0.04439 0.05330 0.05555 0.06457 0.07425 Eigenvalues --- 0.08238 0.08291 0.09283 0.11974 0.12732 Eigenvalues --- 0.15808 0.15894 0.15993 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16020 0.16069 0.16087 Eigenvalues --- 0.16218 0.17296 0.18905 0.22029 0.22232 Eigenvalues --- 0.22818 0.22996 0.23457 0.23591 0.23713 Eigenvalues --- 0.23750 0.23992 0.24779 0.24960 0.24996 Eigenvalues --- 0.25069 0.25142 0.25623 0.25854 0.26192 Eigenvalues --- 0.27487 0.28100 0.29477 0.33297 0.34777 Eigenvalues --- 0.34891 0.35330 0.35450 0.35636 0.35795 Eigenvalues --- 0.35873 0.35894 0.35945 0.35995 0.36081 Eigenvalues --- 0.36305 0.36382 0.36632 0.36838 0.38350 Eigenvalues --- 0.40363 0.41328 0.42166 0.42374 0.42937 Eigenvalues --- 0.43714 0.44551 0.45006 0.46104 0.46290 Eigenvalues --- 0.46943 0.47124 0.47314 0.47329 0.49004 Eigenvalues --- 0.49100 0.50449 0.52102 0.52474 0.53039 Eigenvalues --- 0.54186 0.54375 0.54578 0.56711 0.57027 Eigenvalues --- 0.60594 0.67043 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.92214830D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70538 0.98327 -0.45869 -0.28986 0.03111 RFO-DIIS coefs: 0.01901 0.00264 0.00715 Iteration 1 RMS(Cart)= 0.00067913 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33996 -0.00002 -0.00004 0.00001 -0.00003 3.33994 R2 3.17939 -0.00000 -0.00009 0.00006 -0.00004 3.17936 R3 2.54460 0.00001 0.00002 -0.00000 0.00001 2.54462 R4 2.59312 -0.00001 0.00003 -0.00005 -0.00002 2.59310 R5 1.82330 0.00001 -0.00008 0.00008 -0.00001 1.82329 R6 2.66162 -0.00001 0.00011 -0.00006 0.00005 2.66167 R7 2.56506 -0.00000 0.00002 -0.00001 0.00001 2.56507 R8 2.48904 0.00001 0.00003 -0.00002 0.00001 2.48905 R9 2.55375 0.00000 -0.00000 0.00000 0.00000 2.55375 R10 2.48871 0.00000 -0.00000 -0.00000 -0.00001 2.48870 R11 2.54069 0.00000 -0.00002 0.00002 -0.00001 2.54068 R12 2.71877 0.00000 0.00006 -0.00006 0.00000 2.71878 R13 2.52935 0.00001 0.00002 -0.00000 0.00002 2.52937 R14 2.52531 -0.00001 0.00003 -0.00004 -0.00001 2.52530 R15 2.18999 -0.00001 0.00001 -0.00001 0.00000 2.18999 R16 2.03564 0.00000 -0.00001 0.00001 0.00000 2.03564 R17 2.03327 0.00000 -0.00003 0.00004 0.00000 2.03327 R18 2.91930 0.00001 0.00005 -0.00001 0.00004 2.91934 R19 2.04714 0.00001 -0.00003 0.00004 0.00002 2.04716 R20 2.05625 0.00000 -0.00003 0.00003 0.00000 2.05625 R21 2.94601 -0.00000 -0.00014 0.00008 -0.00006 2.94595 R22 2.77896 -0.00002 -0.00003 0.00002 -0.00001 2.77895 R23 2.63471 0.00001 -0.00007 0.00007 0.00000 2.63471 R24 2.62765 -0.00003 0.00002 -0.00002 0.00000 2.62765 R25 2.61334 0.00000 0.00000 0.00001 0.00001 2.61335 R26 2.03939 0.00000 -0.00001 0.00001 0.00000 2.03939 R27 2.63272 -0.00001 0.00004 -0.00006 -0.00002 2.63270 R28 2.60763 0.00001 0.00004 -0.00003 0.00001 2.60764 R29 2.05110 0.00000 -0.00001 0.00002 0.00001 2.05111 R30 2.57679 0.00002 -0.00004 0.00005 0.00001 2.57680 R31 2.60691 -0.00000 -0.00006 0.00005 -0.00001 2.60689 R32 2.04209 0.00001 -0.00001 0.00002 0.00001 2.04210 R33 2.64373 0.00002 0.00002 0.00001 0.00003 2.64377 R34 2.03571 0.00000 -0.00001 0.00002 0.00001 2.03572 R35 2.77394 -0.00000 0.00003 -0.00004 -0.00001 2.77393 R36 2.64026 0.00000 0.00002 -0.00002 -0.00000 2.64025 R37 2.64174 0.00000 -0.00000 -0.00000 -0.00000 2.64174 R38 2.61204 -0.00000 0.00002 -0.00002 0.00001 2.61204 R39 2.04153 0.00000 -0.00004 0.00004 -0.00000 2.04153 R40 2.64081 -0.00000 0.00000 -0.00001 -0.00001 2.64080 R41 2.04069 0.00000 -0.00003 0.00003 0.00000 2.04069 R42 2.64189 -0.00000 0.00002 -0.00002 -0.00000 2.64189 R43 2.69858 0.00001 -0.00003 0.00004 0.00001 2.69859 R44 2.61054 0.00000 -0.00000 0.00001 0.00000 2.61054 R45 2.04100 0.00000 -0.00003 0.00003 -0.00000 2.04099 R46 2.04036 0.00000 -0.00001 0.00001 0.00000 2.04036 A1 1.55296 0.00000 0.00002 -0.00002 -0.00000 1.55296 A2 1.90470 0.00000 0.00002 -0.00004 -0.00002 1.90468 A3 1.78869 -0.00000 -0.00001 0.00001 -0.00001 1.78868 A4 1.78476 0.00000 0.00007 -0.00008 -0.00001 1.78475 A5 1.91567 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-0.00004 1.95814 D42 -1.09375 0.00002 -0.00013 0.00013 0.00000 -1.09375 D43 -2.20473 -0.00001 0.00009 -0.00023 -0.00013 -2.20487 D44 1.02652 -0.00001 0.00009 -0.00018 -0.00010 1.02642 D45 0.09433 -0.00000 0.00007 0.00002 0.00009 0.09442 D46 -3.03096 -0.00000 0.00000 -0.00002 -0.00001 -3.03097 D47 -1.96390 -0.00001 0.00028 -0.00007 0.00020 -1.96370 D48 1.19399 -0.00001 0.00021 -0.00011 0.00010 1.19409 D49 2.22512 0.00001 0.00009 0.00017 0.00026 2.22538 D50 -0.90017 0.00001 0.00002 0.00013 0.00015 -0.90002 D51 -3.08372 0.00000 -0.00008 0.00002 -0.00006 -3.08377 D52 -0.00877 0.00000 0.00012 -0.00010 0.00002 -0.00875 D53 -0.02901 -0.00000 -0.00006 -0.00003 -0.00009 -0.02911 D54 3.04593 -0.00000 0.00013 -0.00015 -0.00001 3.04592 D55 0.04706 0.00000 0.00013 -0.00003 0.00010 0.04715 D56 3.13748 -0.00000 0.00027 -0.00022 0.00006 3.13754 D57 -3.00619 0.00000 0.00012 0.00001 0.00013 -3.00606 D58 0.08423 0.00000 0.00026 -0.00017 0.00009 0.08432 D59 3.13716 0.00000 0.00014 -0.00022 -0.00008 3.13708 D60 -0.05999 0.00000 -0.00010 0.00015 0.00005 -0.05994 D61 0.05972 -0.00000 -0.00004 -0.00011 -0.00015 0.05956 D62 -3.13743 0.00000 -0.00029 0.00026 -0.00003 -3.13746 D63 -3.10117 0.00000 -0.00015 0.00028 0.00013 -3.10104 D64 0.09464 -0.00000 -0.00008 0.00011 0.00003 0.09467 D65 0.09678 0.00000 0.00010 -0.00010 -0.00000 0.09678 D66 -2.99060 -0.00000 0.00017 -0.00027 -0.00010 -2.99070 D67 -0.04198 -0.00000 0.00009 -0.00009 -0.00001 -0.04199 D68 3.04267 0.00000 0.00001 0.00009 0.00009 3.04276 D69 3.04097 -0.00000 -0.00013 0.00005 -0.00008 3.04089 D70 -0.04798 0.00000 -0.00027 0.00023 -0.00004 -0.04802 D71 0.09155 -0.00001 -0.00037 0.00001 -0.00036 0.09119 D72 -3.10885 0.00000 -0.00028 0.00010 -0.00018 -3.10903 D73 -3.06610 -0.00001 -0.00030 0.00005 -0.00026 -3.06636 D74 0.01668 0.00000 -0.00021 0.00014 -0.00007 0.01661 D75 0.00448 -0.00001 0.00002 -0.00026 -0.00024 0.00424 D76 3.13478 -0.00001 -0.00001 -0.00010 -0.00011 3.13468 D77 -3.12879 -0.00000 0.00000 -0.00012 -0.00011 -3.12890 D78 0.00152 0.00000 -0.00003 0.00005 0.00002 0.00154 D79 -3.07002 -0.00001 -0.00043 -0.00039 -0.00082 -3.07084 D80 0.07212 -0.00001 -0.00042 -0.00039 -0.00081 0.07132 D81 0.08347 -0.00001 -0.00040 -0.00057 -0.00096 0.08251 D82 -3.05757 -0.00001 -0.00039 -0.00056 -0.00095 -3.05851 D83 -3.13834 -0.00000 0.00001 -0.00002 -0.00001 -3.13836 D84 0.00929 -0.00000 -0.00004 -0.00004 -0.00008 0.00921 D85 0.00270 -0.00000 -0.00000 -0.00002 -0.00003 0.00267 D86 -3.13286 -0.00000 -0.00005 -0.00005 -0.00009 -3.13295 D87 3.13857 0.00000 -0.00001 0.00002 0.00001 3.13859 D88 -0.00156 0.00000 0.00001 -0.00001 0.00000 -0.00155 D89 -0.00248 0.00000 0.00000 0.00003 0.00003 -0.00245 D90 3.14058 0.00000 0.00002 -0.00000 0.00002 3.14060 D91 -0.00097 0.00000 0.00001 0.00002 0.00003 -0.00094 D92 -3.14065 -0.00000 -0.00002 -0.00000 -0.00002 -3.14067 D93 3.13470 0.00000 0.00006 0.00004 0.00009 3.13479 D94 -0.00498 0.00000 0.00002 0.00002 0.00005 -0.00494 D95 -0.00100 -0.00000 -0.00002 -0.00001 -0.00003 -0.00103 D96 3.14129 -0.00001 -0.00005 -0.00002 -0.00008 3.14122 D97 3.13869 -0.00000 0.00001 0.00001 0.00002 3.13871 D98 -0.00220 -0.00000 -0.00002 -0.00001 -0.00003 -0.00223 D99 0.00121 0.00000 0.00002 0.00001 0.00003 0.00124 D100 -3.14124 0.00000 0.00001 0.00000 0.00001 -3.14123 D101 -3.14108 0.00001 0.00005 0.00003 0.00008 -3.14101 D102 -0.00035 0.00000 0.00004 0.00002 0.00006 -0.00029 D103 0.00054 -0.00000 -0.00001 -0.00002 -0.00003 0.00051 D104 3.14065 -0.00000 -0.00003 0.00001 -0.00002 3.14063 D105 -3.14019 0.00000 0.00000 -0.00001 -0.00001 -3.14020 D106 -0.00008 0.00000 -0.00002 0.00002 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000091 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003279 0.000006 NO RMS Displacement 0.000679 0.000004 NO Predicted change in Energy=-1.478733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230849 5.337503 7.762144 2 9 0 -0.208407 7.363547 1.448018 3 9 0 3.025545 10.099345 4.843173 4 8 0 2.777098 5.894316 5.090578 5 1 0 1.832328 5.708014 5.030337 6 7 0 4.857046 6.234995 1.509400 7 7 0 4.813238 8.237383 2.552593 8 7 0 4.709676 7.230374 3.447833 9 7 0 1.913974 7.710964 8.767302 10 7 0 -0.152059 9.183902 15.913792 11 6 0 4.903097 7.587975 1.410407 12 6 0 4.725432 6.048746 2.806656 13 6 0 4.459127 7.507190 4.837257 14 6 0 2.968322 7.287076 5.177271 15 6 0 2.072063 8.055512 4.159192 16 6 0 1.280537 7.346726 3.256426 17 6 0 0.549666 8.054944 2.320085 18 6 0 0.528286 9.447807 2.300369 19 6 0 1.348245 10.138836 3.168862 20 6 0 2.116959 9.441221 4.053042 21 6 0 2.616465 7.814753 6.504030 22 6 0 2.246024 7.099442 7.623918 23 6 0 1.780172 5.498029 9.375133 24 6 0 1.658195 6.840736 9.748661 25 6 0 1.272701 7.321928 11.080795 26 6 0 1.080375 6.441441 12.148416 27 6 0 0.713725 6.916284 13.393671 28 6 0 0.535168 8.288879 13.585955 29 6 0 0.727483 9.178332 12.524651 30 6 0 1.093611 8.693381 11.284026 31 6 0 0.155942 8.783136 14.870934 32 1 0 5.012148 8.107860 0.473275 33 1 0 4.641892 5.108466 3.322980 34 1 0 1.263662 6.268197 3.222314 35 1 0 -0.173647 9.939715 1.634478 36 1 0 2.632721 8.888358 6.626009 37 1 0 1.615099 4.625021 9.984302 38 1 0 1.220432 5.378122 12.018594 39 1 0 0.566798 6.232777 14.216706 40 1 0 0.588676 10.238386 12.678019 41 1 0 1.244133 9.370485 10.456590 42 1 0 4.741438 8.536507 5.022640 43 1 0 5.050766 6.839393 5.460167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.065623 0.000000 3 F 5.641549 5.428638 0.000000 4 O 2.783109 4.933571 4.219620 0.000000 5 H 2.785475 4.442792 4.554402 0.964846 0.000000 6 N 6.840995 5.190011 5.422327 4.155367 4.671576 7 N 6.497497 5.215419 3.451015 4.009637 4.628471 8 N 5.323610 5.310794 3.607529 2.866795 3.619534 9 N 2.596935 7.628703 4.726387 4.190882 4.240682 10 N 9.323218 14.579969 11.553952 11.685174 11.596085 11 C 7.249145 5.116566 4.649308 4.575151 5.105660 12 C 5.593359 5.283689 4.841939 3.006019 3.664820 13 C 4.269394 5.770048 2.962172 2.344089 3.189731 14 C 3.320583 4.899468 2.832622 1.408496 1.950771 15 C 4.515978 3.609685 2.356736 2.456689 2.515376 16 C 5.024099 2.342558 3.624876 2.777283 2.477218 17 C 6.310854 1.346553 4.083567 4.159976 3.807725 18 C 7.044452 2.369252 3.623072 5.046752 4.810332 19 C 6.702988 3.617554 2.370277 4.873455 4.830281 20 C 5.532714 4.063275 1.372211 3.754038 3.869491 21 C 2.805053 5.809196 2.853971 2.389923 2.687935 22 C 1.767418 6.650994 4.164086 2.855203 2.972184 23 C 1.682442 8.382945 6.577364 4.416823 4.350180 24 C 2.556148 8.523979 6.045824 4.883175 4.855508 25 C 3.983646 9.746066 7.049428 6.339084 6.286966 26 C 4.667082 10.817105 8.398245 7.279512 7.195165 27 C 6.042210 11.989537 9.412088 8.616454 8.523881 28 C 6.745571 12.195846 9.269089 9.106680 9.030066 29 C 6.300282 11.263265 8.070592 8.381595 8.332379 30 C 4.995887 10.010533 6.869767 7.001979 6.968985 31 C 8.167774 13.502691 10.512993 10.529535 10.445286 32 H 8.278775 5.362678 5.196981 5.587012 6.052878 33 H 5.056853 5.668004 5.461908 2.686897 3.341881 34 H 4.734100 2.552431 4.517644 2.433246 1.976394 35 H 8.031827 2.583141 4.533875 6.084141 5.784728 36 H 3.749784 6.099889 2.190732 3.367889 3.647106 37 H 2.413455 9.148380 7.641256 5.187475 5.075612 38 H 4.374924 10.849912 8.776961 7.119486 7.022748 39 H 6.725470 12.842079 10.433547 9.396074 9.287967 40 H 7.133107 11.619508 8.206246 9.012735 8.975410 41 H 4.949606 9.343022 5.934233 6.574787 6.572967 42 H 4.903220 6.217293 2.327866 3.293086 4.057506 43 H 3.937855 6.635584 3.887092 2.489845 3.438475 6 7 8 9 10 6 N 0.000000 7 N 2.258258 0.000000 8 N 2.184038 1.351388 0.000000 9 N 7.969774 6.877896 6.028570 0.000000 10 N 15.532987 14.285366 13.522309 7.583558 0.000000 11 C 1.357378 1.316965 2.077594 7.941907 15.441818 12 C 1.317150 2.205084 1.344471 6.796805 14.332345 13 C 3.584892 2.424514 1.438715 4.686638 12.114620 14 C 4.257633 3.346003 2.454890 3.765587 11.340529 15 C 4.253447 3.182495 2.853749 4.623676 12.016264 16 C 4.132731 3.710610 3.436447 5.559106 12.869982 17 C 4.745835 4.273803 4.388327 6.598959 13.658544 18 C 5.448481 4.459770 4.870082 6.837980 13.632967 19 C 5.505041 4.000186 4.453784 6.128388 12.868413 20 C 4.925249 3.312174 3.460680 5.025857 12.078578 21 C 5.697558 4.540736 3.750116 2.372059 9.903681 22 C 6.704628 5.796882 4.850403 1.338485 8.877938 23 C 8.478209 7.953025 6.834902 2.298791 7.750692 24 C 8.859175 7.980496 7.011689 1.336333 6.839319 25 C 10.278159 9.279207 8.371575 2.432042 5.371662 26 C 11.291347 10.451770 9.460146 3.706549 4.818510 27 C 12.604251 11.665345 10.723150 4.845143 3.498955 28 C 12.990006 11.833833 11.014920 5.045247 2.586923 29 C 12.126511 10.817611 10.101535 4.204593 3.501414 30 C 10.758737 9.501657 8.753413 2.823481 4.819443 31 C 14.391803 13.180659 12.394950 6.441627 1.158892 32 H 2.145981 2.092823 3.116003 8.862680 16.316754 33 H 2.145794 3.226915 2.126658 6.622323 14.075499 34 H 3.980903 4.114087 3.584921 5.766401 13.098825 35 H 6.248877 5.348821 5.871595 7.759037 14.299318 36 H 6.177997 4.665955 4.142880 2.547153 9.700786 37 H 9.215541 8.860449 7.686982 3.330685 7.685382 38 H 11.153580 10.520875 9.437351 4.061288 5.616072 39 H 13.412004 12.573871 11.581332 5.804820 3.479367 40 H 12.608892 11.152362 10.546426 4.841279 3.482937 41 H 10.145770 8.746176 8.106339 2.460974 5.636063 42 H 4.201568 2.489129 2.046218 4.764301 11.957534 43 H 4.001423 3.234932 2.078147 4.640715 11.909843 11 12 13 14 15 11 C 0.000000 12 C 2.085738 0.000000 13 C 3.456435 2.514223 0.000000 14 C 4.245370 3.200112 1.544850 0.000000 15 C 3.973558 3.591216 2.541359 1.558929 0.000000 16 C 4.072950 3.708686 3.553619 2.557698 1.394230 17 C 4.471905 4.658177 4.681889 3.821391 2.387469 18 C 4.836318 5.424572 5.064909 4.347309 2.788719 19 C 4.715509 5.316524 4.403033 3.845893 2.417624 20 C 4.263872 4.457186 3.137073 2.574695 1.390494 21 C 5.587944 4.608373 2.503624 1.470556 2.419216 22 C 6.775428 5.518826 3.581838 2.557929 3.598424 23 C 8.806668 7.219607 5.639667 4.715340 5.816525 24 C 8.978543 7.630637 5.693090 4.776322 5.734905 25 C 10.332810 9.055590 7.012089 6.142307 7.006119 26 C 11.455679 10.035393 8.124335 7.271609 8.210747 27 C 12.712223 11.354791 9.358922 8.528183 9.403112 28 C 12.954306 11.780059 9.620198 8.810778 9.554076 29 C 11.978790 10.964366 8.707118 7.910891 8.546901 30 C 10.640605 9.594271 7.368486 6.541001 7.219938 31 C 14.323047 13.187264 10.991820 10.203665 10.906070 32 H 1.077214 3.125193 4.439705 5.194083 4.715170 33 H 3.142313 1.075963 2.842589 3.314449 3.998544 34 H 4.274378 3.493535 3.788687 2.786726 2.173879 35 H 5.599483 6.365110 6.134946 5.427692 3.868799 36 H 5.835076 5.199067 2.905688 2.185308 2.663298 37 H 9.648923 7.951086 6.548852 5.659090 6.775618 38 H 11.444611 9.878996 8.160495 7.314569 8.346490 39 H 13.588280 12.145672 10.234667 9.412239 10.331591 40 H 12.353056 11.493895 9.160642 8.404413 8.918283 41 H 9.919617 9.037416 6.736836 5.931663 6.486281 42 H 3.738192 3.331636 1.083310 2.174611 2.846483 43 H 4.121012 2.787846 1.088120 2.148726 3.470469 16 17 18 19 20 16 C 0.000000 17 C 1.382925 0.000000 18 C 2.427852 1.393166 0.000000 19 C 2.794303 2.387626 1.379904 0.000000 20 C 2.391883 2.716857 2.365541 1.363584 0.000000 21 C 3.542695 4.672767 4.969720 4.258297 2.983664 22 C 4.479765 5.649890 6.066763 5.467307 4.272206 23 C 6.411388 7.604319 8.198795 7.761537 6.632258 24 C 6.522865 7.608343 7.971860 7.366634 6.277983 25 C 7.824412 8.821005 9.064733 8.398772 7.388741 26 C 8.940195 9.974023 10.311501 9.714673 8.695302 27 C 10.162199 11.133183 11.379997 10.739375 9.777102 28 C 10.399154 11.268308 11.344938 10.611281 9.731721 29 C 9.463648 10.267755 10.229772 9.425429 8.588825 30 C 8.141916 9.003096 9.032987 8.246823 7.341229 31 C 11.756904 12.578120 12.593630 11.840524 11.013876 32 H 4.717009 4.829830 5.023818 4.981490 4.793194 33 H 4.038929 5.141386 6.066083 6.014689 5.067647 34 H 1.079201 2.125152 3.391264 3.871932 3.389146 35 H 3.386585 2.132041 1.085401 2.170285 3.368207 36 H 3.944505 4.855376 4.842808 3.894283 2.681759 37 H 7.265255 8.464027 9.136917 8.770610 7.656860 38 H 8.980791 10.083471 10.558660 10.049801 8.986800 39 H 11.039839 12.035373 12.342487 11.744055 10.770199 40 H 9.879614 10.585638 10.407895 9.539965 8.795530 41 H 7.479257 8.271376 8.187940 7.328860 6.463147 42 H 4.063610 5.010655 5.098223 4.185417 2.940497 43 H 4.396417 5.621173 6.102538 5.463064 4.166142 21 22 23 24 25 21 C 0.000000 22 C 1.379509 0.000000 23 C 3.782833 2.418325 0.000000 24 C 3.520599 2.219686 1.399021 0.000000 25 C 4.795347 3.598174 2.548218 1.467900 0.000000 26 C 6.008714 4.718345 3.011783 2.500427 1.397162 27 C 7.203805 5.972565 4.392881 3.766142 2.413793 28 C 7.396638 6.315669 5.202874 4.252427 2.784740 29 C 6.455654 5.535787 4.957040 3.746559 2.414171 30 C 5.093077 4.155128 3.784906 2.471517 1.397949 31 C 8.774794 7.728034 6.605594 5.680437 4.212771 32 H 6.495785 7.733049 9.823440 9.944214 11.274779 33 H 4.641705 5.310578 6.705949 7.293324 8.742685 34 H 3.871896 4.585861 6.222309 6.563282 7.928818 35 H 6.001060 7.056581 9.135848 8.876895 9.908462 36 H 1.080634 2.084605 4.447342 3.859198 4.914109 37 H 4.825911 3.477390 1.077256 2.228627 2.931355 38 H 6.188416 4.829903 2.704732 2.735594 2.158838 39 H 8.135672 6.858263 5.045093 4.639417 3.393890 40 H 6.935709 6.176059 5.899127 4.611836 3.394811 41 H 4.463891 3.766358 4.056205 2.659369 2.141736 42 H 2.689044 3.880579 6.078293 5.892139 7.085801 43 H 2.822551 3.551904 5.274751 5.468155 6.789555 26 27 28 29 30 26 C 0.000000 27 C 1.382233 0.000000 28 C 2.403496 1.397452 0.000000 29 C 2.785078 2.423272 1.398027 0.000000 30 C 2.412173 2.784419 2.402989 1.381440 0.000000 31 C 3.708129 2.445111 1.428031 2.447015 3.708529 32 H 12.431601 13.668684 13.857074 12.835106 11.513910 33 H 9.609867 10.959813 11.502559 10.796164 9.424445 34 H 8.929665 10.206809 10.583899 9.761652 8.420312 35 H 11.151384 12.174037 12.085755 10.953885 9.811884 36 H 6.236518 7.305673 7.293830 6.205481 4.909583 37 H 2.875535 4.205491 5.249954 5.289034 4.302649 38 H 1.080333 2.124507 3.376198 3.865319 3.398032 39 H 2.141291 1.079887 2.150907 3.400760 3.864287 40 H 3.865105 3.400611 2.151230 1.080048 2.141311 41 H 3.386501 3.864050 3.386064 2.140263 1.079712 42 H 8.280662 9.429833 9.543815 8.532523 7.248187 43 H 7.788134 9.041919 9.408510 8.606296 7.281050 31 32 33 34 35 31 C 0.000000 32 H 15.209580 0.000000 33 H 12.922159 4.153827 0.000000 34 H 11.968388 4.999272 3.573171 0.000000 35 H 13.290976 5.621081 7.027191 4.250543 0.000000 36 H 8.609547 6.642815 5.406880 4.508293 5.822064 37 H 6.580140 10.683153 7.332694 6.967641 10.058088 38 H 4.567615 12.454838 9.348412 8.841304 11.427224 39 H 2.664798 14.565678 11.685192 11.016512 13.137812 40 H 2.667187 13.155304 11.413211 10.277566 11.073848 41 H 4.584274 10.745173 8.977637 7.871425 8.953423 42 H 10.866301 4.577526 3.827561 4.525631 6.132429 43 H 10.784246 5.145833 2.780441 4.435810 7.179302 36 37 38 39 40 36 H 0.000000 37 H 5.521751 0.000000 38 H 6.587586 2.204828 0.000000 39 H 8.302941 4.647264 2.447319 0.000000 40 H 6.528975 6.310271 4.945313 4.291031 0.000000 41 H 4.102923 4.783315 4.287118 4.943933 2.473382 42 H 2.672318 7.049242 8.444895 10.356913 8.873931 43 H 3.377038 6.097134 7.734322 9.856517 9.141158 41 42 43 41 H 0.000000 42 H 6.515710 0.000000 43 H 6.772084 1.779694 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354926 0.0584796 0.0557006 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6093494582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5741441932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000259 -0.000274 0.000167 Rot= 1.000000 0.000005 -0.000004 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1878 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2777 116. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152318 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 -0.000006508 0.000016551 -0.000015003 2 9 -0.000012330 -0.000002128 -0.000002586 3 9 -0.000005979 -0.000009067 -0.000001024 4 8 0.000010034 0.000027299 -0.000006582 5 1 -0.000015471 -0.000003763 0.000009875 6 7 0.000011736 0.000008003 -0.000007343 7 7 0.000008287 -0.000005460 -0.000000224 8 7 0.000010669 0.000010658 0.000013574 9 7 -0.000012339 0.000002046 0.000010200 10 7 0.000004678 -0.000003664 -0.000005905 11 6 -0.000018321 -0.000009456 -0.000009930 12 6 -0.000013484 0.000001921 0.000001447 13 6 0.000009465 0.000010870 -0.000004049 14 6 -0.000031427 -0.000048252 0.000022717 15 6 -0.000002883 0.000034684 -0.000014775 16 6 -0.000002684 -0.000013019 0.000002060 17 6 0.000018560 0.000019326 0.000012219 18 6 -0.000009577 -0.000011833 -0.000006811 19 6 -0.000009029 0.000002650 -0.000008499 20 6 0.000021070 -0.000016611 0.000020178 21 6 0.000015656 0.000003348 -0.000012919 22 6 0.000013781 -0.000019563 -0.000010172 23 6 0.000009267 -0.000009706 0.000014173 24 6 -0.000004930 0.000008597 -0.000007038 25 6 0.000004270 -0.000000099 -0.000001396 26 6 -0.000005792 0.000003552 0.000006729 27 6 0.000004626 -0.000000376 -0.000007381 28 6 0.000002354 -0.000002280 -0.000003689 29 6 0.000002586 -0.000006771 0.000001667 30 6 0.000007684 0.000003137 0.000003329 31 6 0.000001523 0.000005243 0.000012051 32 1 -0.000001565 -0.000000260 -0.000002759 33 1 0.000000088 -0.000000912 -0.000003471 34 1 -0.000003730 0.000000797 -0.000004537 35 1 0.000001125 0.000005992 0.000000735 36 1 -0.000000875 0.000003652 0.000000587 37 1 0.000003523 -0.000001624 -0.000001562 38 1 -0.000002266 -0.000001797 -0.000000421 39 1 0.000001464 -0.000001908 0.000002862 40 1 0.000002678 0.000001968 0.000001816 41 1 0.000001566 -0.000000230 0.000000671 42 1 -0.000004330 0.000003922 -0.000000520 43 1 -0.000003171 -0.000005434 0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048252 RMS 0.000010553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024404 RMS 0.000005696 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.35D-07 DEPred=-1.48D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 2.70D-03 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00331 0.00526 0.00947 0.01210 0.01242 Eigenvalues --- 0.01354 0.01478 0.01632 0.01705 0.01832 Eigenvalues --- 0.01847 0.01885 0.02075 0.02117 0.02122 Eigenvalues --- 0.02145 0.02160 0.02182 0.02188 0.02195 Eigenvalues --- 0.02218 0.02225 0.02236 0.02256 0.02259 Eigenvalues --- 0.02266 0.02282 0.02305 0.02358 0.02392 Eigenvalues --- 0.02509 0.02539 0.02557 0.02692 0.03663 Eigenvalues --- 0.05307 0.05555 0.06010 0.06972 0.07262 Eigenvalues --- 0.08081 0.08243 0.09274 0.11973 0.12733 Eigenvalues --- 0.15811 0.15869 0.15997 0.16000 0.16001 Eigenvalues --- 0.16002 0.16013 0.16015 0.16066 0.16077 Eigenvalues --- 0.16237 0.17272 0.18593 0.22012 0.22110 Eigenvalues --- 0.22860 0.22999 0.23567 0.23637 0.23749 Eigenvalues --- 0.23803 0.24069 0.24772 0.24959 0.24991 Eigenvalues --- 0.25075 0.25095 0.25771 0.25852 0.26202 Eigenvalues --- 0.27389 0.28103 0.30150 0.33214 0.34884 Eigenvalues --- 0.34911 0.35352 0.35450 0.35604 0.35794 Eigenvalues --- 0.35875 0.35901 0.35948 0.35998 0.36083 Eigenvalues --- 0.36308 0.36394 0.36655 0.37164 0.38273 Eigenvalues --- 0.40390 0.41315 0.42180 0.42925 0.42993 Eigenvalues --- 0.43708 0.44709 0.44974 0.46111 0.46326 Eigenvalues --- 0.46985 0.47237 0.47324 0.47412 0.49054 Eigenvalues --- 0.49235 0.50589 0.52132 0.52434 0.52853 Eigenvalues --- 0.54180 0.54344 0.54680 0.56400 0.56975 Eigenvalues --- 0.60784 0.66721 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.14120517D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.70008 -0.49777 -0.05028 -0.11113 -0.04932 RFO-DIIS coefs: 0.00841 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117248 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33994 -0.00002 -0.00000 -0.00006 -0.00007 3.33987 R2 3.17936 0.00001 -0.00006 0.00003 -0.00003 3.17933 R3 2.54462 0.00001 -0.00000 0.00002 0.00002 2.54464 R4 2.59310 -0.00001 -0.00000 -0.00002 -0.00002 2.59308 R5 1.82329 0.00001 -0.00002 0.00002 0.00000 1.82330 R6 2.66167 -0.00002 0.00013 -0.00008 0.00005 2.66172 R7 2.56507 -0.00001 0.00002 -0.00002 0.00000 2.56508 R8 2.48905 0.00001 0.00002 -0.00000 0.00002 2.48908 R9 2.55375 0.00000 0.00002 -0.00001 0.00001 2.55376 R10 2.48870 0.00001 -0.00001 0.00001 0.00000 2.48870 R11 2.54068 0.00000 -0.00001 0.00001 -0.00000 2.54068 R12 2.71878 0.00000 0.00001 0.00000 0.00001 2.71879 R13 2.52937 0.00001 0.00002 0.00001 0.00004 2.52941 R14 2.52530 -0.00000 -0.00001 0.00000 -0.00001 2.52529 R15 2.18999 -0.00001 0.00000 -0.00000 -0.00000 2.18999 R16 2.03564 0.00000 0.00001 -0.00000 0.00000 2.03564 R17 2.03327 -0.00000 0.00000 -0.00001 -0.00000 2.03327 R18 2.91934 0.00002 0.00005 0.00005 0.00010 2.91945 R19 2.04716 0.00000 0.00002 0.00000 0.00002 2.04718 R20 2.05625 0.00000 -0.00000 0.00000 0.00000 2.05625 R21 2.94595 0.00000 -0.00017 0.00009 -0.00008 2.94587 R22 2.77895 -0.00002 0.00001 -0.00006 -0.00004 2.77890 R23 2.63471 0.00001 -0.00001 0.00001 -0.00000 2.63471 R24 2.62765 -0.00002 0.00002 -0.00005 -0.00002 2.62763 R25 2.61335 -0.00000 0.00002 -0.00001 0.00001 2.61336 R26 2.03939 0.00000 0.00001 -0.00000 0.00001 2.03940 R27 2.63270 -0.00001 -0.00002 -0.00001 -0.00003 2.63268 R28 2.60764 0.00000 0.00001 0.00000 0.00001 2.60765 R29 2.05111 0.00000 0.00000 -0.00000 0.00000 2.05111 R30 2.57680 0.00001 -0.00002 0.00003 0.00001 2.57681 R31 2.60689 -0.00000 -0.00004 0.00000 -0.00004 2.60686 R32 2.04210 0.00000 0.00000 0.00001 0.00001 2.04211 R33 2.64377 0.00001 0.00004 0.00001 0.00005 2.64382 R34 2.03572 -0.00000 0.00001 -0.00000 0.00000 2.03572 R35 2.77393 0.00000 -0.00002 0.00002 0.00000 2.77393 R36 2.64025 0.00000 -0.00001 0.00001 0.00000 2.64026 R37 2.64174 0.00000 -0.00001 0.00001 0.00000 2.64174 R38 2.61204 -0.00001 0.00001 -0.00002 -0.00000 2.61204 R39 2.04153 0.00000 -0.00000 -0.00000 -0.00001 2.04153 R40 2.64080 -0.00000 -0.00001 0.00000 -0.00001 2.64079 R41 2.04069 0.00000 -0.00000 0.00001 0.00000 2.04069 R42 2.64189 -0.00000 0.00000 -0.00001 -0.00000 2.64189 R43 2.69859 0.00000 0.00000 0.00001 0.00001 2.69860 R44 2.61054 0.00000 0.00001 -0.00000 0.00000 2.61054 R45 2.04099 0.00000 -0.00000 0.00001 0.00000 2.04100 R46 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04036 A1 1.55296 0.00000 -0.00001 0.00001 0.00000 1.55296 A2 1.90468 0.00000 -0.00007 0.00005 -0.00002 1.90466 A3 1.78868 0.00000 0.00003 -0.00003 -0.00000 1.78868 A4 1.78475 0.00001 0.00005 -0.00002 0.00003 1.78478 A5 1.91568 -0.00001 -0.00002 -0.00001 -0.00003 1.91565 A6 2.10567 0.00001 0.00001 0.00002 0.00003 2.10570 A7 2.25454 0.00000 -0.00002 -0.00002 -0.00004 2.25450 A8 1.95766 -0.00000 0.00000 -0.00001 -0.00001 1.95765 A9 2.01080 -0.00000 -0.00005 0.00004 -0.00002 2.01079 A10 2.15069 0.00000 0.00001 -0.00002 -0.00001 2.15068 A11 2.12166 0.00000 0.00004 -0.00002 0.00002 2.12169 A12 1.92473 0.00000 -0.00001 0.00002 0.00002 1.92475 A13 2.21925 -0.00000 0.00002 -0.00003 -0.00001 2.21924 A14 2.13920 0.00000 -0.00002 0.00001 -0.00001 2.13919 A15 1.93178 0.00001 -0.00003 0.00006 0.00004 1.93182 A16 1.87832 -0.00000 0.00001 0.00000 0.00002 1.87833 A17 1.91780 -0.00000 -0.00001 -0.00000 -0.00002 1.91778 A18 1.92751 -0.00001 0.00002 -0.00004 -0.00001 1.92750 A19 1.88732 -0.00001 0.00003 -0.00005 -0.00002 1.88729 A20 1.92141 0.00000 -0.00003 0.00003 0.00000 1.92141 A21 1.83212 0.00001 -0.00004 0.00010 0.00006 1.83218 A22 1.94891 -0.00000 0.00003 0.00005 0.00008 1.94899 A23 1.95829 -0.00000 -0.00018 0.00006 -0.00011 1.95817 A24 1.91860 -0.00001 -0.00005 -0.00005 -0.00009 1.91851 A25 1.95880 -0.00001 -0.00009 -0.00012 -0.00021 1.95859 A26 1.84915 0.00001 0.00031 -0.00004 0.00027 1.84941 A27 2.09285 0.00001 0.00007 -0.00001 0.00006 2.09291 A28 2.12060 -0.00001 -0.00002 -0.00003 -0.00006 2.12055 A29 2.06635 0.00001 -0.00005 0.00004 -0.00000 2.06635 A30 2.06928 -0.00001 0.00005 -0.00004 0.00000 2.06929 A31 2.13815 0.00001 -0.00002 0.00005 0.00003 2.13818 A32 2.07388 -0.00000 -0.00003 -0.00000 -0.00003 2.07385 A33 2.06357 -0.00000 -0.00001 -0.00001 -0.00002 2.06355 A34 2.08925 -0.00001 0.00004 -0.00002 0.00001 2.08926 A35 2.12904 0.00001 -0.00002 0.00003 0.00001 2.12905 A36 2.07447 -0.00000 -0.00001 -0.00001 -0.00002 2.07445 A37 2.06203 0.00001 -0.00001 0.00004 0.00003 2.06206 A38 2.14534 -0.00000 0.00003 -0.00003 -0.00000 2.14534 A39 2.07933 0.00000 0.00002 -0.00000 0.00002 2.07934 A40 2.04359 -0.00001 -0.00001 -0.00001 -0.00001 2.04358 A41 2.09587 0.00001 0.00001 0.00002 0.00003 2.09589 A42 2.14259 -0.00000 0.00000 -0.00001 -0.00001 2.14258 A43 2.22763 -0.00002 -0.00002 -0.00006 -0.00008 2.22754 A44 2.04287 0.00001 0.00006 0.00002 0.00009 2.04296 A45 2.01259 0.00001 -0.00004 0.00004 -0.00000 2.01258 A46 1.96765 0.00000 0.00001 0.00001 0.00002 1.96767 A47 2.19286 -0.00001 0.00005 -0.00004 0.00001 2.19287 A48 2.12138 0.00001 -0.00005 0.00003 -0.00001 2.12137 A49 1.95077 -0.00000 0.00004 -0.00002 0.00001 1.95078 A50 2.10118 -0.00000 -0.00004 -0.00001 -0.00005 2.10113 A51 2.23121 0.00000 0.00001 0.00003 0.00003 2.23124 A52 1.99570 -0.00000 -0.00003 0.00000 -0.00003 1.99567 A53 2.09814 -0.00000 -0.00001 0.00000 -0.00001 2.09813 A54 2.18929 0.00000 0.00005 -0.00001 0.00004 2.18933 A55 2.12119 0.00000 0.00001 -0.00000 0.00000 2.12120 A56 2.07965 0.00000 -0.00001 0.00001 0.00001 2.07965 A57 2.08235 -0.00000 -0.00000 -0.00001 -0.00001 2.08234 A58 2.10416 0.00000 -0.00000 0.00001 0.00001 2.10416 A59 2.10668 -0.00000 0.00002 -0.00000 0.00002 2.10670 A60 2.07233 -0.00000 -0.00001 -0.00001 -0.00002 2.07231 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.10050 0.00000 -0.00001 0.00000 -0.00001 2.10049 A63 2.09374 -0.00000 0.00001 0.00000 0.00001 2.09375 A64 2.09771 -0.00000 0.00000 0.00000 0.00001 2.09772 A65 2.09174 0.00000 -0.00000 0.00001 0.00000 2.09174 A66 2.09373 -0.00000 0.00000 -0.00001 -0.00001 2.09373 A67 2.08849 0.00000 -0.00001 0.00000 -0.00000 2.08849 A68 2.09320 -0.00000 0.00001 -0.00000 0.00001 2.09320 A69 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10471 -0.00000 0.00001 -0.00000 0.00000 2.10471 A71 2.07826 0.00000 0.00001 0.00001 0.00001 2.07827 A72 2.10022 0.00000 -0.00001 -0.00000 -0.00002 2.10020 A73 3.14130 -0.00000 0.00015 -0.00012 0.00002 3.14132 A74 3.14132 -0.00000 0.00076 -0.00083 -0.00007 3.14125 D1 -0.00469 -0.00000 -0.00009 -0.00013 -0.00021 -0.00490 D2 3.08273 -0.00000 0.00007 -0.00004 0.00003 3.08276 D3 0.00028 0.00000 0.00009 0.00013 0.00022 0.00050 D4 3.13413 0.00000 0.00012 0.00010 0.00021 3.13435 D5 -2.84949 -0.00001 0.00089 -0.00067 0.00022 -2.84927 D6 -0.77134 -0.00001 0.00083 -0.00065 0.00018 -0.77116 D7 1.30176 0.00000 0.00113 -0.00063 0.00050 1.30226 D8 0.00346 0.00001 0.00006 0.00022 0.00028 0.00374 D9 3.13761 0.00000 -0.00003 0.00003 -0.00000 3.13760 D10 -0.01186 -0.00001 -0.00006 -0.00015 -0.00021 -0.01207 D11 3.13247 -0.00000 0.00002 -0.00005 -0.00003 3.13244 D12 -0.01324 0.00000 -0.00000 0.00008 0.00008 -0.01316 D13 -3.03681 0.00000 0.00027 0.00013 0.00041 -3.03641 D14 0.00605 -0.00001 -0.00004 -0.00019 -0.00023 0.00582 D15 -3.12823 0.00000 0.00005 -0.00000 0.00005 -3.12818 D16 0.01663 0.00000 0.00004 0.00005 0.00008 0.01672 D17 -3.12756 -0.00000 -0.00003 -0.00005 -0.00008 -3.12764 D18 3.02717 0.00000 -0.00027 -0.00000 -0.00027 3.02690 D19 -0.11702 -0.00000 -0.00034 -0.00010 -0.00043 -0.11745 D20 1.75307 -0.00000 -0.00031 -0.00000 -0.00031 1.75275 D21 -0.35470 -0.00000 -0.00033 0.00000 -0.00033 -0.35502 D22 -2.44686 -0.00000 -0.00030 -0.00003 -0.00033 -2.44720 D23 -1.24509 -0.00000 0.00002 0.00005 0.00008 -1.24501 D24 2.93034 0.00000 0.00000 0.00006 0.00006 2.93040 D25 0.83817 -0.00000 0.00003 0.00003 0.00006 0.83823 D26 0.00796 0.00000 0.00005 0.00009 0.00014 0.00811 D27 -3.08198 -0.00000 -0.00009 0.00001 -0.00009 -3.08206 D28 -0.00788 0.00000 0.00002 0.00001 0.00003 -0.00785 D29 -3.13896 -0.00000 -0.00007 -0.00004 -0.00011 -3.13907 D30 1.21207 0.00000 -0.00001 0.00001 0.00001 1.21207 D31 -0.88630 0.00000 0.00001 -0.00008 -0.00007 -0.88638 D32 -2.93952 0.00000 -0.00030 0.00008 -0.00022 -2.93973 D33 -2.99284 0.00000 0.00001 0.00003 0.00004 -2.99280 D34 1.19197 0.00000 0.00002 -0.00006 -0.00004 1.19193 D35 -0.86124 0.00000 -0.00028 0.00010 -0.00018 -0.86143 D36 -0.88946 0.00000 0.00001 0.00001 0.00002 -0.88944 D37 -2.98783 -0.00000 0.00002 -0.00008 -0.00006 -2.98789 D38 1.24214 -0.00000 -0.00029 0.00008 -0.00020 1.24194 D39 -0.06793 -0.00000 -0.00027 0.00012 -0.00015 -0.06808 D40 -3.11983 -0.00000 -0.00025 0.00015 -0.00009 -3.11992 D41 1.95814 0.00001 -0.00033 0.00025 -0.00009 1.95806 D42 -1.09375 0.00001 -0.00031 0.00028 -0.00003 -1.09378 D43 -2.20487 -0.00001 -0.00028 0.00005 -0.00023 -2.20510 D44 1.02642 -0.00001 -0.00025 0.00008 -0.00018 1.02625 D45 0.09442 0.00000 0.00018 -0.00008 0.00010 0.09453 D46 -3.03097 0.00000 0.00002 -0.00003 -0.00001 -3.03098 D47 -1.96370 -0.00001 0.00042 -0.00017 0.00025 -1.96345 D48 1.19409 -0.00001 0.00026 -0.00012 0.00013 1.19422 D49 2.22538 0.00000 0.00032 -0.00001 0.00031 2.22569 D50 -0.90002 0.00001 0.00016 0.00003 0.00020 -0.89982 D51 -3.08377 0.00000 -0.00010 0.00006 -0.00003 -3.08381 D52 -0.00875 0.00000 -0.00001 0.00007 0.00005 -0.00870 D53 -0.02911 -0.00000 -0.00012 0.00003 -0.00009 -0.02920 D54 3.04592 -0.00000 -0.00004 0.00003 -0.00000 3.04591 D55 0.04715 -0.00000 0.00010 -0.00008 0.00002 0.04717 D56 3.13754 -0.00000 0.00016 -0.00010 0.00006 3.13760 D57 -3.00606 -0.00000 0.00012 -0.00004 0.00007 -3.00599 D58 0.08432 -0.00000 0.00018 -0.00007 0.00011 0.08443 D59 3.13708 0.00000 -0.00012 0.00017 0.00005 3.13713 D60 -0.05994 0.00000 0.00004 0.00001 0.00005 -0.05989 D61 0.05956 0.00000 -0.00020 0.00017 -0.00004 0.05953 D62 -3.13746 0.00000 -0.00005 0.00001 -0.00004 -3.13750 D63 -3.10104 -0.00000 0.00016 -0.00018 -0.00002 -3.10106 D64 0.09467 -0.00000 0.00006 -0.00015 -0.00009 0.09458 D65 0.09678 -0.00000 -0.00000 -0.00002 -0.00002 0.09676 D66 -2.99070 -0.00000 -0.00010 0.00001 -0.00008 -2.99078 D67 -0.04199 0.00000 0.00005 -0.00002 0.00004 -0.04195 D68 3.04276 -0.00000 0.00015 -0.00005 0.00010 3.04286 D69 3.04089 0.00000 -0.00008 0.00004 -0.00004 3.04084 D70 -0.04802 0.00000 -0.00015 0.00007 -0.00008 -0.04810 D71 0.09119 -0.00000 -0.00054 0.00004 -0.00050 0.09069 D72 -3.10903 0.00000 -0.00038 0.00013 -0.00024 -3.10927 D73 -3.06636 -0.00000 -0.00038 -0.00001 -0.00039 -3.06675 D74 0.01661 0.00000 -0.00022 0.00009 -0.00013 0.01648 D75 0.00424 -0.00000 -0.00008 -0.00011 -0.00019 0.00405 D76 3.13468 -0.00000 0.00001 -0.00006 -0.00005 3.13463 D77 -3.12890 -0.00000 -0.00011 -0.00007 -0.00019 -3.12909 D78 0.00154 -0.00000 -0.00002 -0.00002 -0.00004 0.00150 D79 -3.07084 -0.00001 -0.00116 -0.00050 -0.00166 -3.07250 D80 0.07132 -0.00001 -0.00114 -0.00048 -0.00162 0.06969 D81 0.08251 -0.00001 -0.00126 -0.00055 -0.00182 0.08070 D82 -3.05851 -0.00001 -0.00124 -0.00054 -0.00178 -3.06029 D83 -3.13836 -0.00000 -0.00001 -0.00000 -0.00001 -3.13837 D84 0.00921 -0.00000 -0.00010 -0.00004 -0.00014 0.00907 D85 0.00267 -0.00000 -0.00003 -0.00002 -0.00005 0.00262 D86 -3.13295 -0.00000 -0.00012 -0.00006 -0.00018 -3.13313 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 -0.00155 0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00245 0.00000 0.00002 0.00002 0.00004 -0.00241 D90 3.14060 0.00000 0.00002 0.00001 0.00003 3.14063 D91 -0.00094 0.00000 0.00002 0.00000 0.00002 -0.00092 D92 -3.14067 -0.00000 -0.00002 -0.00000 -0.00002 -3.14070 D93 3.13479 0.00000 0.00011 0.00004 0.00015 3.13495 D94 -0.00494 0.00000 0.00007 0.00004 0.00011 -0.00483 D95 -0.00103 0.00000 -0.00001 0.00002 0.00001 -0.00102 D96 3.14122 -0.00000 -0.00005 0.00003 -0.00002 3.14120 D97 3.13871 0.00000 0.00003 0.00002 0.00005 3.13876 D98 -0.00223 0.00000 -0.00000 0.00003 0.00003 -0.00220 D99 0.00124 -0.00000 0.00001 -0.00002 -0.00001 0.00123 D100 -3.14123 -0.00000 0.00001 -0.00001 0.00000 -3.14122 D101 -3.14101 0.00000 0.00004 -0.00003 0.00001 -3.14100 D102 -0.00029 0.00000 0.00004 -0.00002 0.00002 -0.00027 D103 0.00051 -0.00000 -0.00002 0.00000 -0.00001 0.00050 D104 3.14063 -0.00000 -0.00001 0.00001 -0.00000 3.14063 D105 -3.14020 -0.00000 -0.00002 -0.00001 -0.00003 -3.14023 D106 -0.00008 -0.00000 -0.00001 -0.00001 -0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.006755 0.000006 NO RMS Displacement 0.001172 0.000004 NO Predicted change in Energy=-5.584012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230591 5.337753 7.761968 2 9 0 -0.207620 7.362555 1.446861 3 9 0 3.024428 10.099502 4.842890 4 8 0 2.776965 5.894528 5.090884 5 1 0 1.832269 5.707973 5.030237 6 7 0 4.857658 6.235050 1.510146 7 7 0 4.812872 8.237689 2.552795 8 7 0 4.709730 7.230885 3.448325 9 7 0 1.913614 7.711113 8.767326 10 7 0 -0.151178 9.183591 15.914258 11 6 0 4.902919 7.588029 1.410766 12 6 0 4.726003 6.049100 2.807454 13 6 0 4.458653 7.507930 4.837613 14 6 0 2.967776 7.287387 5.177280 15 6 0 2.071687 8.055397 4.158798 16 6 0 1.280712 7.346322 3.255780 17 6 0 0.549961 8.054264 2.319126 18 6 0 0.528191 9.447105 2.299279 19 6 0 1.347652 10.138421 3.168025 20 6 0 2.116277 9.441094 4.052518 21 6 0 2.615738 7.815079 6.503959 22 6 0 2.245652 7.099668 7.623875 23 6 0 1.780324 5.498127 9.375071 24 6 0 1.658098 6.840814 9.748684 25 6 0 1.272799 7.321913 11.080909 26 6 0 1.078841 6.441189 12.148042 27 6 0 0.712419 6.915948 13.393395 28 6 0 0.535711 8.288695 13.586268 29 6 0 0.729630 9.178387 12.525458 30 6 0 1.095522 8.693517 11.284731 31 6 0 0.156706 8.782873 14.871349 32 1 0 5.011774 8.107698 0.473489 33 1 0 4.642933 5.108920 3.324034 34 1 0 1.264098 6.267783 3.221744 35 1 0 -0.173589 9.938782 1.633053 36 1 0 2.631617 8.888698 6.625917 37 1 0 1.615649 4.625032 9.984226 38 1 0 1.217313 5.377722 12.017750 39 1 0 0.564209 6.232245 14.216039 40 1 0 0.592250 10.238561 12.679281 41 1 0 1.247265 9.370817 10.457680 42 1 0 4.740564 8.537388 5.022872 43 1 0 5.050321 6.840459 5.460844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.065782 0.000000 3 F 5.641405 5.428630 0.000000 4 O 2.782663 4.933736 4.219543 0.000000 5 H 2.785333 4.442901 4.554324 0.964848 0.000000 6 N 6.840461 5.189635 5.422352 4.155348 4.671384 7 N 6.497175 5.214814 3.451002 4.009640 4.628301 8 N 5.323307 5.310699 3.607495 2.866955 3.619598 9 N 2.596933 7.629570 4.726469 4.190655 4.240876 10 N 9.323258 14.581665 11.554158 11.684922 11.596375 11 C 7.248645 5.115638 4.649269 4.575030 5.105299 12 C 5.592881 5.283656 4.841912 3.006110 3.664810 13 C 4.269167 5.769959 2.961971 2.344203 3.189803 14 C 3.320411 4.899470 2.832493 1.408520 1.950781 15 C 4.515936 3.609691 2.356706 2.456738 2.515379 16 C 5.024177 2.342558 3.624840 2.777425 2.477318 17 C 6.310981 1.346565 4.083548 4.160127 3.807824 18 C 7.044566 2.369258 3.623090 5.046866 4.810391 19 C 6.703007 3.617555 2.370288 4.873495 4.830275 20 C 5.532675 4.063283 1.372198 3.754043 3.869468 21 C 2.805009 5.809506 2.853903 2.389831 2.688044 22 C 1.767383 6.651553 4.164057 2.854944 2.972316 23 C 1.682427 8.383586 6.577317 4.416411 4.350208 24 C 2.556165 8.524869 6.045884 4.882871 4.855658 25 C 3.983670 9.747214 7.049545 6.338797 6.287165 26 C 4.667091 10.817540 8.398441 7.279145 7.195027 27 C 6.042227 11.990229 9.412308 8.616109 8.523830 28 C 6.745602 12.197356 9.269272 9.106416 9.030330 29 C 6.300332 11.265478 8.070712 8.381420 8.332942 30 C 4.995937 10.012658 6.869846 7.001809 6.969574 31 C 8.167812 13.504330 10.513198 10.529283 10.445574 32 H 8.278255 5.361414 5.196969 5.586844 6.052428 33 H 5.056384 5.668378 5.461903 2.687150 3.342129 34 H 4.734205 2.552389 4.517626 2.433468 1.976576 35 H 8.032008 2.583171 4.533894 6.084272 5.784814 36 H 3.749752 6.100246 2.190784 3.367864 3.647213 37 H 2.413411 9.149041 7.641192 5.187010 5.075598 38 H 4.374929 10.849593 8.777214 7.119064 7.022291 39 H 6.725472 12.842322 10.433805 9.395680 9.287723 40 H 7.133165 11.622326 8.206330 9.012623 8.976177 41 H 4.949686 9.345837 5.934236 6.574730 6.573872 42 H 4.903089 6.217122 2.327598 3.293183 4.057564 43 H 3.937534 6.635555 3.886833 2.489940 3.438576 6 7 8 9 10 6 N 0.000000 7 N 2.258248 0.000000 8 N 2.184057 1.351394 0.000000 9 N 7.969494 6.877745 6.028322 0.000000 10 N 15.532572 14.285140 13.521871 7.583548 0.000000 11 C 1.357379 1.316965 2.077624 7.941667 15.441535 12 C 1.317162 2.205066 1.344468 6.796463 14.331792 13 C 3.584894 2.424544 1.438720 4.686273 12.114061 14 C 4.257574 3.345949 2.454971 3.765533 11.340466 15 C 4.253311 3.182227 2.853746 4.624074 12.016855 16 C 4.132397 3.710105 3.436359 5.559747 12.871012 17 C 4.745550 4.273249 4.388248 6.599742 13.659963 18 C 5.448332 4.459311 4.870032 6.838765 13.634465 19 C 5.504998 3.999880 4.453751 6.128973 12.869525 20 C 4.925195 3.311945 3.460646 5.026263 12.079261 21 C 5.697444 4.540671 3.750065 2.372050 9.903655 22 C 6.704314 5.796686 4.850167 1.338505 8.877949 23 C 8.477622 7.952672 6.834485 2.298788 7.750763 24 C 8.858761 7.980268 7.011358 1.336328 6.839327 25 C 10.277743 9.278981 8.371208 2.432033 5.371668 26 C 11.291005 10.451754 9.460024 3.706588 4.818517 27 C 12.603898 11.665304 10.722971 4.845169 3.498965 28 C 12.989589 11.833606 11.014504 5.045237 2.586928 29 C 12.126044 10.817198 10.100906 4.204552 3.501403 30 C 10.758264 9.501220 8.752774 2.823423 4.819435 31 C 14.391390 13.180436 12.394522 6.441622 1.158890 32 H 2.145978 2.092838 3.116036 8.862483 16.316586 33 H 2.145801 3.226899 2.126651 6.621935 14.074807 34 H 3.980491 4.113613 3.584868 5.767023 13.099804 35 H 6.248695 5.348312 5.871518 7.759947 14.301176 36 H 6.178044 4.666049 4.142945 2.547129 9.700731 37 H 9.214815 8.860005 7.686469 3.330695 7.685533 38 H 11.153334 10.521066 9.437491 4.061379 5.616065 39 H 13.411690 12.573949 11.581291 5.804861 3.479393 40 H 12.608385 11.151810 10.545630 4.841217 3.482919 41 H 10.145262 8.745556 8.105494 2.460880 5.636040 42 H 4.201632 2.489242 2.046241 4.763960 11.956965 43 H 4.001457 3.235025 2.078141 4.640021 11.908809 11 12 13 14 15 11 C 0.000000 12 C 2.085747 0.000000 13 C 3.456453 2.514201 0.000000 14 C 4.245208 3.200124 1.544904 0.000000 15 C 3.973158 3.591205 2.541283 1.558885 0.000000 16 C 4.072209 3.708614 3.553537 2.557699 1.394228 17 C 4.471101 4.658163 4.681787 3.821384 2.387476 18 C 4.835687 5.424602 5.064788 4.347280 2.788735 19 C 4.715122 5.316560 4.402878 3.845816 2.417611 20 C 4.263576 4.457183 3.136913 2.574605 1.390481 21 C 5.587787 4.608259 2.503475 1.470533 2.419406 22 C 6.775123 5.518492 3.581524 2.557837 3.598673 23 C 8.806159 7.219016 5.639262 4.715182 5.816702 24 C 8.978200 7.630173 5.692695 4.776235 5.735251 25 C 10.332486 9.055095 7.011635 6.142229 7.006558 26 C 11.455476 10.035045 8.124250 7.271565 8.210934 27 C 12.712017 11.354402 9.358746 8.528139 9.403390 28 C 12.954007 11.779524 9.619669 8.810712 9.554625 29 C 11.978395 10.963715 8.706262 7.910809 8.547703 30 C 10.640186 9.593621 7.367605 6.540909 7.220736 31 C 14.322762 13.186720 10.991274 10.203606 10.906656 32 H 1.077215 3.125201 4.439734 5.193889 4.714695 33 H 3.142319 1.075962 2.842556 3.314572 3.998733 34 H 4.273606 3.493457 3.788690 2.786795 2.173898 35 H 5.598785 6.365128 6.134812 5.427671 3.868823 36 H 5.835097 5.199080 2.905618 2.185349 2.663567 37 H 9.648301 7.950367 6.548389 5.658897 6.775765 38 H 11.444530 9.878826 8.160786 7.314572 8.346438 39 H 13.588141 12.145365 10.234693 9.412206 10.331722 40 H 12.352596 11.493149 9.159540 8.404319 8.919281 41 H 9.919113 9.036669 6.735616 5.931565 6.487366 42 H 3.738309 3.331646 1.083319 2.174655 2.846374 43 H 4.121132 2.787815 1.088121 2.148755 3.470398 16 17 18 19 20 16 C 0.000000 17 C 1.382931 0.000000 18 C 2.427853 1.393152 0.000000 19 C 2.794280 2.387603 1.379911 0.000000 20 C 2.391868 2.716853 2.365566 1.363590 0.000000 21 C 3.542978 4.673058 4.969979 4.258452 2.983780 22 C 4.480202 5.650397 6.067245 5.467634 4.272423 23 C 6.411798 7.604866 8.199335 7.761891 6.632451 24 C 6.523479 7.609124 7.972646 7.367202 6.278350 25 C 7.825172 8.822000 9.065755 8.399527 7.389226 26 C 8.940490 9.974433 10.311978 9.715066 8.695585 27 C 10.162649 11.133804 11.380690 10.739928 9.777482 28 C 10.400101 11.269590 11.346281 10.612282 9.732348 29 C 9.465046 10.269622 10.231692 9.426832 8.589674 30 C 8.143297 9.004907 9.034827 8.248166 7.342051 31 C 11.757914 12.579500 12.595085 11.841608 11.014548 32 H 4.716106 4.828768 5.022951 4.980978 4.792838 33 H 4.039202 5.141723 6.066389 6.014905 5.067781 34 H 1.079204 2.125142 3.391253 3.871912 3.389144 35 H 3.386604 2.132048 1.085403 2.170292 3.368233 36 H 3.944832 4.855720 4.843141 3.894534 2.681995 37 H 7.265645 8.464578 9.137471 8.770968 7.657038 38 H 8.980619 10.083280 10.558572 10.049819 8.986881 39 H 11.040011 12.035634 12.342844 11.744386 10.770458 40 H 9.881367 10.588000 10.410329 9.541732 8.796570 41 H 7.481114 8.273790 8.190384 7.330646 6.464226 42 H 4.063475 5.010469 5.098002 4.185165 2.940264 43 H 4.396381 5.621117 6.102439 5.462905 4.165969 21 22 23 24 25 21 C 0.000000 22 C 1.379489 0.000000 23 C 3.782786 2.418294 0.000000 24 C 3.520584 2.219693 1.399048 0.000000 25 C 4.795329 3.598183 2.548267 1.467902 0.000000 26 C 6.008769 4.718382 3.011779 2.500432 1.397164 27 C 7.203846 5.972597 4.392900 3.766148 2.413798 28 C 7.396616 6.315680 5.202933 4.252430 2.784742 29 C 6.455576 5.535784 4.957137 3.746568 2.414176 30 C 5.092985 4.155119 3.785006 2.471525 1.397951 31 C 8.774776 7.728050 6.605662 5.680446 4.212778 32 H 6.495627 7.732760 9.822946 9.943912 11.274518 33 H 4.641631 5.310242 6.705301 7.292793 8.742097 34 H 3.872207 4.586310 6.222723 6.563882 7.929549 35 H 6.001348 7.057141 9.136522 8.877835 9.909694 36 H 1.080640 2.084590 4.447304 3.859176 4.914077 37 H 4.825851 3.477353 1.077258 2.228671 2.931455 38 H 6.188553 4.829980 2.704668 2.735615 2.158849 39 H 8.135743 6.858301 5.045081 4.639419 3.393894 40 H 6.935587 6.176043 5.899241 4.611845 3.394816 41 H 4.463737 3.766343 4.056343 2.659393 2.141745 42 H 2.688909 3.880315 6.077973 5.891796 7.085379 43 H 2.822263 3.551347 5.274078 5.467426 6.788711 26 27 28 29 30 26 C 0.000000 27 C 1.382232 0.000000 28 C 2.403490 1.397448 0.000000 29 C 2.785076 2.423271 1.398025 0.000000 30 C 2.412171 2.784418 2.402986 1.381441 0.000000 31 C 3.708129 2.445112 1.428037 2.447015 3.708530 32 H 12.431428 13.668529 13.856871 12.834838 11.513608 33 H 9.609413 10.959303 11.501900 10.795402 9.423702 34 H 8.929904 10.207201 10.584800 9.763010 8.421660 35 H 11.151984 12.174899 12.087400 10.956208 9.814082 36 H 6.236608 7.305738 7.293786 6.205324 4.909402 37 H 2.875533 4.205538 5.250086 5.289228 4.302838 38 H 1.080330 2.124490 3.376181 3.865315 3.398035 39 H 2.141288 1.079889 2.150909 3.400762 3.864288 40 H 3.865103 3.400611 2.151232 1.080048 2.141311 41 H 3.386504 3.864047 3.386054 2.140252 1.079710 42 H 8.280720 9.429776 9.543290 8.531545 7.247178 43 H 7.787855 9.041485 9.407529 8.604827 7.279555 31 32 33 34 35 31 C 0.000000 32 H 15.209402 0.000000 33 H 12.921480 4.153832 0.000000 34 H 11.969348 4.998326 3.573506 0.000000 35 H 13.292769 5.620093 7.027508 4.250544 0.000000 36 H 8.609502 6.642852 5.406898 4.508625 5.822418 37 H 6.580283 10.682544 7.331900 6.968026 10.058798 38 H 4.567600 12.454744 9.348145 8.841047 11.427152 39 H 2.664807 14.565570 11.684760 11.016607 13.138276 40 H 2.667188 13.155003 11.412357 10.279273 11.076801 41 H 4.584263 10.744816 8.976816 7.873238 8.956308 42 H 10.865750 4.577671 3.827528 4.525592 6.132184 43 H 10.783230 5.145978 2.780315 4.435878 7.179195 36 37 38 39 40 36 H 0.000000 37 H 5.521709 0.000000 38 H 6.587796 2.204639 0.000000 39 H 8.303064 4.647246 2.447290 0.000000 40 H 6.528733 6.310497 4.945309 4.291035 0.000000 41 H 4.102594 4.783549 4.287134 4.943932 2.473365 42 H 2.672233 7.048877 8.445419 10.357121 8.872604 43 H 3.376804 6.096398 7.734634 9.856397 9.139328 41 42 43 41 H 0.000000 42 H 6.514206 0.000000 43 H 6.770105 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355330 0.0584755 0.0556997 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6202836153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5850776864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000999 -0.000623 0.000280 Rot= 1.000000 0.000011 -0.000005 -0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2899 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 732 621. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152323 A.U. after 8 cycles NFock= 8 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 0.000014480 0.000004867 -0.000002660 2 9 -0.000008195 0.000001963 -0.000000700 3 9 -0.000006088 0.000004636 0.000005920 4 8 0.000013724 0.000042466 -0.000029393 5 1 -0.000014874 -0.000002133 0.000006901 6 7 -0.000022964 0.000004996 0.000003460 7 7 -0.000019374 0.000008088 0.000001870 8 7 0.000000479 0.000010494 0.000004237 9 7 -0.000006275 -0.000004370 0.000007355 10 7 0.000006537 -0.000003324 -0.000002677 11 6 0.000023669 -0.000016074 0.000004920 12 6 0.000007364 -0.000004420 -0.000010491 13 6 0.000013250 0.000000279 -0.000006600 14 6 0.000002000 -0.000055450 0.000017120 15 6 -0.000009652 0.000028674 -0.000020479 16 6 -0.000005555 -0.000014750 0.000005191 17 6 0.000012450 0.000009353 0.000012366 18 6 -0.000005539 -0.000005348 -0.000004447 19 6 -0.000003964 0.000003220 -0.000008268 20 6 0.000006157 -0.000015880 0.000011064 21 6 0.000000871 0.000017599 -0.000004488 22 6 -0.000008343 -0.000002889 -0.000004941 23 6 -0.000010676 -0.000002958 0.000021071 24 6 0.000007086 0.000000521 -0.000011472 25 6 0.000004091 -0.000003671 -0.000000299 26 6 -0.000005524 0.000004884 0.000007015 27 6 0.000005268 -0.000003217 -0.000008191 28 6 0.000002502 0.000002145 0.000003762 29 6 0.000003221 -0.000008340 -0.000000623 30 6 0.000005921 0.000003736 0.000004213 31 6 -0.000001794 0.000003879 0.000004471 32 1 -0.000002745 0.000001140 -0.000000318 33 1 -0.000001933 -0.000002614 -0.000003849 34 1 -0.000000323 0.000001052 -0.000000776 35 1 0.000002159 0.000004409 0.000001654 36 1 0.000003831 -0.000000875 -0.000001977 37 1 0.000002083 -0.000000156 -0.000001668 38 1 -0.000001726 -0.000001040 -0.000000383 39 1 0.000001450 -0.000000704 0.000002585 40 1 0.000002699 0.000001433 0.000002220 41 1 0.000002147 -0.000001037 -0.000000478 42 1 -0.000006371 -0.000005091 -0.000002567 43 1 -0.000001525 -0.000005493 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055450 RMS 0.000010386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038242 RMS 0.000005962 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -5.32D-08 DEPred=-5.58D-08 R= 9.53D-01 Trust test= 9.53D-01 RLast= 3.84D-03 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00519 0.00908 0.01215 0.01240 Eigenvalues --- 0.01254 0.01480 0.01632 0.01728 0.01834 Eigenvalues --- 0.01851 0.01884 0.02075 0.02118 0.02123 Eigenvalues --- 0.02151 0.02180 0.02182 0.02188 0.02197 Eigenvalues --- 0.02223 0.02225 0.02253 0.02258 0.02264 Eigenvalues --- 0.02281 0.02297 0.02342 0.02361 0.02472 Eigenvalues --- 0.02516 0.02543 0.02561 0.03219 0.04058 Eigenvalues --- 0.05307 0.05564 0.05844 0.06908 0.07698 Eigenvalues --- 0.08061 0.08243 0.09262 0.11993 0.12749 Eigenvalues --- 0.15769 0.15927 0.15994 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16049 0.16077 0.16081 Eigenvalues --- 0.16247 0.17077 0.20847 0.21969 0.22053 Eigenvalues --- 0.22983 0.23237 0.23602 0.23633 0.23760 Eigenvalues --- 0.23969 0.24209 0.24764 0.24961 0.24997 Eigenvalues --- 0.25067 0.25211 0.25765 0.25848 0.26283 Eigenvalues --- 0.27394 0.28157 0.31335 0.33544 0.34894 Eigenvalues --- 0.35110 0.35449 0.35481 0.35755 0.35798 Eigenvalues --- 0.35876 0.35905 0.35957 0.36005 0.36155 Eigenvalues --- 0.36319 0.36401 0.36941 0.38190 0.38867 Eigenvalues --- 0.40715 0.41317 0.42192 0.42911 0.43024 Eigenvalues --- 0.44446 0.44792 0.45509 0.46116 0.46372 Eigenvalues --- 0.47008 0.47264 0.47313 0.47403 0.49155 Eigenvalues --- 0.49339 0.51243 0.52249 0.52489 0.52768 Eigenvalues --- 0.54219 0.54338 0.54728 0.56172 0.57007 Eigenvalues --- 0.61010 0.69329 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.51462891D-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: 1.41723 0.09330 -0.45236 -0.05817 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091183 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33987 -0.00000 -0.00004 -0.00001 -0.00005 3.33982 R2 3.17933 0.00001 -0.00004 0.00003 -0.00001 3.17932 R3 2.54464 0.00000 0.00002 0.00001 0.00002 2.54466 R4 2.59308 0.00000 -0.00002 -0.00000 -0.00002 2.59306 R5 1.82330 0.00001 -0.00000 0.00001 0.00001 1.82331 R6 2.66172 -0.00004 0.00006 -0.00008 -0.00002 2.66170 R7 2.56508 -0.00001 0.00001 -0.00001 -0.00000 2.56507 R8 2.48908 -0.00001 0.00002 -0.00000 0.00002 2.48909 R9 2.55376 -0.00000 0.00001 0.00000 0.00001 2.55378 R10 2.48870 0.00000 -0.00001 0.00001 0.00000 2.48871 R11 2.54068 0.00001 -0.00001 0.00000 -0.00000 2.54067 R12 2.71879 -0.00001 0.00001 -0.00000 0.00000 2.71879 R13 2.52941 0.00001 0.00003 0.00000 0.00003 2.52944 R14 2.52529 -0.00000 -0.00001 0.00001 -0.00001 2.52529 R15 2.18999 -0.00001 -0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03565 R17 2.03327 0.00000 0.00000 -0.00000 0.00000 2.03327 R18 2.91945 0.00000 0.00007 0.00000 0.00007 2.91952 R19 2.04718 -0.00001 0.00002 -0.00001 0.00000 2.04718 R20 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 R21 2.94587 0.00001 -0.00008 0.00006 -0.00002 2.94584 R22 2.77890 0.00001 -0.00002 0.00001 -0.00002 2.77889 R23 2.63471 -0.00000 -0.00000 -0.00000 -0.00001 2.63470 R24 2.62763 -0.00001 -0.00000 -0.00002 -0.00002 2.62761 R25 2.61336 -0.00000 0.00001 -0.00001 0.00000 2.61337 R26 2.03940 -0.00000 0.00001 -0.00000 0.00000 2.03940 R27 2.63268 -0.00000 -0.00002 0.00000 -0.00002 2.63265 R28 2.60765 -0.00000 0.00001 -0.00000 0.00001 2.60766 R29 2.05111 -0.00000 0.00000 -0.00000 0.00000 2.05111 R30 2.57681 0.00001 0.00001 0.00001 0.00002 2.57683 R31 2.60686 0.00001 -0.00003 0.00002 -0.00000 2.60685 R32 2.04211 -0.00000 0.00001 -0.00000 0.00000 2.04212 R33 2.64382 -0.00000 0.00004 -0.00001 0.00003 2.64385 R34 2.03572 -0.00000 0.00001 -0.00000 0.00000 2.03572 R35 2.77393 0.00000 -0.00001 0.00001 0.00000 2.77394 R36 2.64026 0.00000 -0.00000 0.00001 0.00000 2.64026 R37 2.64174 0.00000 -0.00000 0.00000 0.00000 2.64175 R38 2.61204 -0.00000 0.00000 -0.00001 -0.00000 2.61204 R39 2.04153 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R40 2.64079 0.00000 -0.00001 0.00000 -0.00001 2.64079 R41 2.04069 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64189 -0.00000 -0.00000 -0.00000 -0.00000 2.64188 R43 2.69860 0.00000 0.00001 -0.00000 0.00001 2.69861 R44 2.61054 -0.00000 0.00000 -0.00000 0.00000 2.61055 R45 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R46 2.04036 0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55296 0.00001 -0.00000 0.00002 0.00002 1.55298 A2 1.90466 -0.00000 -0.00002 0.00001 -0.00001 1.90465 A3 1.78868 0.00000 -0.00000 0.00001 0.00001 1.78869 A4 1.78478 -0.00001 0.00001 0.00001 0.00002 1.78480 A5 1.91565 0.00000 -0.00000 -0.00001 -0.00002 1.91563 A6 2.10570 -0.00000 0.00001 0.00001 0.00002 2.10573 A7 2.25450 0.00000 -0.00004 0.00000 -0.00004 2.25446 A8 1.95765 0.00001 -0.00001 0.00002 0.00001 1.95767 A9 2.01079 0.00001 -0.00001 -0.00001 -0.00002 2.01077 A10 2.15068 -0.00000 -0.00001 0.00001 0.00000 2.15068 A11 2.12169 -0.00000 0.00002 0.00000 0.00002 2.12171 A12 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A13 2.21924 -0.00000 0.00000 -0.00001 -0.00001 2.21924 A14 2.13919 0.00000 -0.00001 0.00001 0.00000 2.13919 A15 1.93182 0.00000 0.00001 0.00001 0.00002 1.93184 A16 1.87833 -0.00000 0.00002 -0.00001 0.00001 1.87834 A17 1.91778 0.00000 -0.00002 0.00002 -0.00000 1.91778 A18 1.92750 -0.00000 -0.00000 -0.00002 -0.00002 1.92748 A19 1.88729 -0.00000 -0.00000 -0.00002 -0.00002 1.88727 A20 1.92141 0.00000 -0.00000 0.00002 0.00002 1.92142 A21 1.83218 -0.00000 0.00001 0.00000 0.00002 1.83219 A22 1.94899 -0.00001 0.00006 -0.00009 -0.00003 1.94896 A23 1.95817 0.00002 -0.00008 0.00011 0.00003 1.95820 A24 1.91851 0.00001 -0.00008 0.00002 -0.00006 1.91845 A25 1.95859 -0.00001 -0.00016 0.00002 -0.00014 1.95845 A26 1.84941 -0.00001 0.00023 -0.00006 0.00017 1.84959 A27 2.09291 -0.00002 0.00005 -0.00008 -0.00003 2.09288 A28 2.12055 0.00001 -0.00004 0.00005 0.00001 2.12056 A29 2.06635 0.00001 -0.00002 0.00004 0.00002 2.06637 A30 2.06929 -0.00001 0.00002 -0.00003 -0.00001 2.06928 A31 2.13818 0.00000 0.00002 -0.00000 0.00001 2.13819 A32 2.07385 0.00000 -0.00003 0.00003 -0.00000 2.07385 A33 2.06355 0.00000 -0.00001 -0.00000 -0.00001 2.06354 A34 2.08926 -0.00001 0.00002 -0.00002 -0.00000 2.08926 A35 2.12905 0.00001 0.00000 0.00001 0.00002 2.12907 A36 2.07445 -0.00000 -0.00002 0.00000 -0.00002 2.07443 A37 2.06206 0.00000 0.00001 0.00001 0.00003 2.06208 A38 2.14534 -0.00000 0.00001 -0.00002 -0.00001 2.14533 A39 2.07934 -0.00000 0.00002 0.00000 0.00002 2.07936 A40 2.04358 0.00001 -0.00001 0.00003 0.00002 2.04360 A41 2.09589 -0.00000 0.00001 -0.00001 0.00000 2.09589 A42 2.14258 -0.00001 -0.00001 -0.00002 -0.00002 2.14256 A43 2.22754 0.00002 -0.00002 0.00003 0.00001 2.22755 A44 2.04296 -0.00001 0.00006 -0.00003 0.00002 2.04298 A45 2.01258 -0.00001 -0.00003 0.00000 -0.00003 2.01255 A46 1.96767 -0.00001 0.00001 -0.00002 -0.00001 1.96766 A47 2.19287 0.00001 0.00004 0.00000 0.00004 2.19291 A48 2.12137 -0.00000 -0.00004 0.00001 -0.00003 2.12134 A49 1.95078 -0.00001 0.00002 -0.00002 -0.00001 1.95078 A50 2.10113 0.00000 -0.00004 0.00001 -0.00003 2.10110 A51 2.23124 0.00001 0.00002 0.00002 0.00004 2.23128 A52 1.99567 0.00000 -0.00002 0.00001 -0.00002 1.99566 A53 2.09813 -0.00000 -0.00001 -0.00000 -0.00001 2.09812 A54 2.18933 0.00000 0.00004 -0.00001 0.00003 2.18936 A55 2.12120 0.00001 -0.00000 0.00001 0.00001 2.12121 A56 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A57 2.08234 -0.00000 -0.00000 -0.00001 -0.00001 2.08233 A58 2.10416 0.00000 -0.00000 0.00001 0.00001 2.10417 A59 2.10670 -0.00000 0.00002 -0.00000 0.00001 2.10671 A60 2.07231 -0.00000 -0.00001 -0.00000 -0.00002 2.07229 A61 2.08895 0.00000 -0.00000 0.00000 -0.00000 2.08895 A62 2.10049 0.00000 -0.00001 0.00001 -0.00000 2.10049 A63 2.09375 -0.00000 0.00001 -0.00001 0.00000 2.09375 A64 2.09772 -0.00000 0.00001 -0.00001 -0.00000 2.09772 A65 2.09174 0.00000 -0.00000 0.00000 0.00000 2.09174 A66 2.09373 0.00000 -0.00001 0.00000 -0.00000 2.09372 A67 2.08849 0.00000 -0.00001 0.00001 0.00000 2.08849 A68 2.09320 -0.00000 0.00001 -0.00001 -0.00000 2.09320 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10471 0.00000 0.00000 -0.00000 0.00000 2.10472 A71 2.07827 -0.00000 0.00001 -0.00001 0.00001 2.07828 A72 2.10020 0.00000 -0.00002 0.00001 -0.00001 2.10019 A73 3.14132 -0.00000 0.00002 -0.00003 -0.00001 3.14131 A74 3.14125 0.00000 0.00060 -0.00033 0.00027 3.14152 D1 -0.00490 0.00001 -0.00020 0.00026 0.00006 -0.00485 D2 3.08276 0.00000 -0.00001 0.00012 0.00010 3.08287 D3 0.00050 -0.00001 0.00021 -0.00025 -0.00004 0.00046 D4 3.13435 -0.00000 0.00017 -0.00006 0.00011 3.13446 D5 -2.84927 -0.00001 0.00036 -0.00033 0.00003 -2.84924 D6 -0.77116 -0.00000 0.00031 -0.00036 -0.00004 -0.77120 D7 1.30226 -0.00001 0.00059 -0.00042 0.00018 1.30244 D8 0.00374 -0.00001 0.00017 -0.00030 -0.00013 0.00361 D9 3.13760 0.00000 -0.00002 0.00002 -0.00000 3.13760 D10 -0.01207 0.00001 -0.00013 0.00018 0.00005 -0.01202 D11 3.13244 0.00000 -0.00001 0.00008 0.00007 3.13251 D12 -0.01316 -0.00001 0.00004 -0.00014 -0.00010 -0.01326 D13 -3.03641 -0.00001 0.00031 -0.00015 0.00016 -3.03625 D14 0.00582 0.00001 -0.00013 0.00028 0.00014 0.00597 D15 -3.12818 -0.00000 0.00005 -0.00003 0.00002 -3.12816 D16 0.01672 -0.00000 0.00006 -0.00003 0.00003 0.01675 D17 -3.12764 0.00000 -0.00006 0.00007 0.00002 -3.12762 D18 3.02690 -0.00000 -0.00023 -0.00002 -0.00026 3.02665 D19 -0.11745 0.00000 -0.00035 0.00008 -0.00027 -0.11772 D20 1.75275 -0.00000 -0.00027 0.00005 -0.00022 1.75253 D21 -0.35502 0.00000 -0.00028 0.00007 -0.00021 -0.35524 D22 -2.44720 -0.00000 -0.00027 0.00004 -0.00024 -2.44743 D23 -1.24501 -0.00000 0.00005 0.00004 0.00010 -1.24491 D24 2.93040 0.00000 0.00004 0.00006 0.00010 2.93050 D25 0.83823 -0.00000 0.00005 0.00003 0.00008 0.83831 D26 0.00811 -0.00000 0.00013 -0.00019 -0.00006 0.00804 D27 -3.08206 -0.00000 -0.00005 -0.00006 -0.00011 -3.08217 D28 -0.00785 0.00000 0.00003 0.00000 0.00003 -0.00782 D29 -3.13907 0.00000 -0.00009 0.00007 -0.00002 -3.13909 D30 1.21207 -0.00001 0.00008 -0.00000 0.00008 1.21215 D31 -0.88638 0.00000 0.00004 0.00009 0.00013 -0.88625 D32 -2.93973 0.00001 -0.00010 0.00014 0.00004 -2.93969 D33 -2.99280 -0.00001 0.00010 -0.00001 0.00009 -2.99272 D34 1.19193 0.00000 0.00006 0.00008 0.00014 1.19208 D35 -0.86143 0.00001 -0.00007 0.00013 0.00005 -0.86137 D36 -0.88944 -0.00001 0.00010 -0.00001 0.00008 -0.88936 D37 -2.98789 0.00000 0.00006 0.00008 0.00014 -2.98776 D38 1.24194 0.00001 -0.00008 0.00013 0.00005 1.24198 D39 -0.06808 0.00000 -0.00011 0.00004 -0.00006 -0.06814 D40 -3.11992 0.00000 -0.00007 -0.00002 -0.00009 -3.12001 D41 1.95806 -0.00000 -0.00010 0.00001 -0.00010 1.95796 D42 -1.09378 -0.00000 -0.00006 -0.00006 -0.00012 -1.09391 D43 -2.20510 -0.00001 -0.00020 0.00000 -0.00019 -2.20529 D44 1.02625 -0.00001 -0.00016 -0.00006 -0.00022 1.02603 D45 0.09453 0.00001 0.00011 0.00010 0.00021 0.09474 D46 -3.03098 0.00001 -0.00001 0.00012 0.00011 -3.03087 D47 -1.96345 0.00000 0.00026 0.00001 0.00027 -1.96318 D48 1.19422 0.00000 0.00014 0.00003 0.00017 1.19439 D49 2.22569 -0.00000 0.00029 0.00002 0.00031 2.22600 D50 -0.89982 -0.00000 0.00017 0.00004 0.00021 -0.89961 D51 -3.08381 0.00000 -0.00006 0.00004 -0.00002 -3.08383 D52 -0.00870 -0.00000 0.00003 0.00001 0.00003 -0.00866 D53 -0.02920 0.00000 -0.00010 0.00010 0.00001 -0.02919 D54 3.04591 0.00000 -0.00001 0.00007 0.00006 3.04597 D55 0.04717 -0.00001 0.00007 -0.00014 -0.00007 0.04710 D56 3.13760 -0.00000 0.00007 -0.00006 0.00001 3.13761 D57 -3.00599 -0.00001 0.00010 -0.00020 -0.00010 -3.00609 D58 0.08443 -0.00000 0.00011 -0.00012 -0.00001 0.08442 D59 3.13713 0.00000 -0.00004 0.00005 0.00002 3.13715 D60 -0.05989 -0.00000 0.00005 -0.00002 0.00003 -0.05986 D61 0.05953 0.00000 -0.00012 0.00008 -0.00004 0.05949 D62 -3.13750 0.00000 -0.00003 0.00001 -0.00002 -3.13752 D63 -3.10106 -0.00000 0.00008 -0.00013 -0.00005 -3.10111 D64 0.09458 -0.00000 -0.00001 -0.00007 -0.00008 0.09450 D65 0.09676 -0.00000 -0.00001 -0.00005 -0.00006 0.09669 D66 -2.99078 -0.00000 -0.00010 0.00000 -0.00009 -2.99088 D67 -0.04195 0.00000 0.00002 0.00004 0.00006 -0.04189 D68 3.04286 0.00000 0.00011 -0.00002 0.00009 3.04295 D69 3.04084 0.00001 -0.00007 0.00013 0.00007 3.04091 D70 -0.04810 0.00000 -0.00007 0.00005 -0.00002 -0.04812 D71 0.09069 0.00001 -0.00044 0.00029 -0.00015 0.09054 D72 -3.10927 0.00000 -0.00023 0.00013 -0.00010 -3.10937 D73 -3.06675 0.00001 -0.00032 0.00026 -0.00005 -3.06680 D74 0.01648 0.00000 -0.00011 0.00011 -0.00000 0.01648 D75 0.00405 0.00000 -0.00019 0.00020 0.00001 0.00406 D76 3.13463 0.00000 -0.00006 0.00013 0.00007 3.13470 D77 -3.12909 -0.00000 -0.00014 -0.00001 -0.00015 -3.12924 D78 0.00150 -0.00000 -0.00001 -0.00008 -0.00009 0.00140 D79 -3.07250 -0.00001 -0.00122 -0.00023 -0.00145 -3.07396 D80 0.06969 -0.00001 -0.00119 -0.00022 -0.00141 0.06828 D81 0.08070 -0.00001 -0.00136 -0.00016 -0.00152 0.07918 D82 -3.06029 -0.00001 -0.00133 -0.00015 -0.00148 -3.06177 D83 -3.13837 0.00000 -0.00001 0.00001 -0.00000 -3.13837 D84 0.00907 -0.00000 -0.00011 -0.00001 -0.00012 0.00895 D85 0.00262 -0.00000 -0.00004 -0.00001 -0.00004 0.00258 D86 -3.13313 -0.00000 -0.00013 -0.00002 -0.00016 -3.13329 D87 3.13859 -0.00000 0.00001 -0.00001 -0.00000 3.13859 D88 -0.00155 -0.00000 -0.00000 -0.00001 -0.00001 -0.00156 D89 -0.00241 0.00000 0.00003 0.00000 0.00003 -0.00237 D90 3.14063 0.00000 0.00003 0.00000 0.00003 3.14066 D91 -0.00092 0.00000 0.00002 0.00000 0.00003 -0.00089 D92 -3.14070 -0.00000 -0.00002 -0.00000 -0.00002 -3.14072 D93 3.13495 0.00000 0.00012 0.00002 0.00014 3.13508 D94 -0.00483 0.00000 0.00007 0.00002 0.00009 -0.00474 D95 -0.00102 -0.00000 -0.00001 0.00001 -0.00000 -0.00102 D96 3.14120 -0.00000 -0.00004 0.00001 -0.00003 3.14117 D97 3.13876 0.00000 0.00004 0.00001 0.00004 3.13881 D98 -0.00220 0.00000 0.00000 0.00001 0.00002 -0.00218 D99 0.00123 0.00000 0.00001 -0.00001 -0.00000 0.00123 D100 -3.14122 0.00000 0.00001 -0.00000 0.00000 -3.14122 D101 -3.14100 0.00000 0.00004 -0.00001 0.00002 -3.14097 D102 -0.00027 0.00000 0.00004 -0.00001 0.00003 -0.00024 D103 0.00050 -0.00000 -0.00002 0.00001 -0.00001 0.00049 D104 3.14063 -0.00000 -0.00001 0.00000 -0.00001 3.14062 D105 -3.14023 -0.00000 -0.00002 -0.00000 -0.00002 -3.14024 D106 -0.00010 -0.00000 -0.00001 -0.00000 -0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.005356 0.000006 NO RMS Displacement 0.000912 0.000004 NO Predicted change in Energy=-4.049517D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230887 5.337707 7.762141 2 9 0 -0.207006 7.361767 1.446071 3 9 0 3.023431 10.099560 4.842976 4 8 0 2.776872 5.894520 5.090858 5 1 0 1.832210 5.707820 5.030033 6 7 0 4.857770 6.235613 1.510326 7 7 0 4.812609 8.238179 2.553067 8 7 0 4.709728 7.231319 3.448572 9 7 0 1.913472 7.711037 8.767387 10 7 0 -0.150621 9.183741 15.914459 11 6 0 4.902845 7.588602 1.411004 12 6 0 4.726200 6.049573 2.807638 13 6 0 4.458367 7.508217 4.837839 14 6 0 2.967438 7.287400 5.177277 15 6 0 2.071455 8.055207 4.158566 16 6 0 1.280887 7.345925 3.255358 17 6 0 0.550201 8.053686 2.318513 18 6 0 0.528111 9.446509 2.298614 19 6 0 1.347158 10.138028 3.167597 20 6 0 2.115735 9.440904 4.052306 21 6 0 2.615300 7.815050 6.503938 22 6 0 2.245542 7.099591 7.623928 23 6 0 1.780649 5.498057 9.375251 24 6 0 1.658173 6.840752 9.748809 25 6 0 1.272913 7.321882 11.081037 26 6 0 1.077502 6.441060 12.147827 27 6 0 0.711150 6.915860 13.393184 28 6 0 0.535949 8.288748 13.586408 29 6 0 0.731301 9.178537 12.525945 30 6 0 1.097116 8.693625 11.285210 31 6 0 0.156985 8.782974 14.871488 32 1 0 5.011587 8.108331 0.473745 33 1 0 4.643339 5.109348 3.324171 34 1 0 1.264505 6.267379 3.221352 35 1 0 -0.173554 9.938027 1.632149 36 1 0 2.630889 8.888677 6.625876 37 1 0 1.616311 4.624933 9.984458 38 1 0 1.214669 5.377461 12.017250 39 1 0 0.561797 6.232071 14.215552 40 1 0 0.595084 10.238823 12.680039 41 1 0 1.249948 9.371009 10.458431 42 1 0 4.740067 8.537710 5.023232 43 1 0 5.050030 6.840783 5.461119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066320 0.000000 3 F 5.641355 5.428646 0.000000 4 O 2.782785 4.933641 4.219549 0.000000 5 H 2.785739 4.442829 4.554270 0.964854 0.000000 6 N 6.840464 5.188864 5.422309 4.155321 4.671287 7 N 6.497114 5.214410 3.451026 4.009657 4.628267 8 N 5.323279 5.310490 3.607597 2.867066 3.619693 9 N 2.596914 7.630209 4.726315 4.190711 4.241143 10 N 9.323295 14.582764 11.553833 11.685012 11.596739 11 C 7.248643 5.115003 4.649251 4.575041 5.105243 12 C 5.592892 5.283203 4.841943 3.006163 3.664834 13 C 4.268995 5.769856 2.962115 2.344239 3.189837 14 C 3.320442 4.899441 2.832513 1.408509 1.950768 15 C 4.516191 3.609691 2.356704 2.456695 2.515337 16 C 5.024593 2.342562 3.624844 2.777338 2.477260 17 C 6.311445 1.346577 4.083550 4.160043 3.807752 18 C 7.044986 2.369257 3.623103 5.046799 4.810314 19 C 6.703275 3.617555 2.370289 4.873435 4.830185 20 C 5.532844 4.063299 1.372188 3.754002 3.869399 21 C 2.805010 5.809724 2.853830 2.389840 2.688130 22 C 1.767357 6.652041 4.163967 2.854987 2.972568 23 C 1.682423 8.384276 6.577222 4.416521 4.350583 24 C 2.556168 8.525597 6.045739 4.882965 4.855993 25 C 3.983683 9.748042 7.049342 6.338888 6.287500 26 C 4.667111 10.817821 8.398340 7.279243 7.195152 27 C 6.042252 11.990636 9.412154 8.616203 8.523991 28 C 6.745631 12.198322 9.268992 9.106504 9.030671 29 C 6.300361 11.266973 8.070326 8.381506 8.333460 30 C 4.995961 10.014152 6.869478 7.001897 6.970124 31 C 8.167848 13.505337 10.512895 10.529372 10.445916 32 H 8.278247 5.360643 5.196916 5.586827 6.052326 33 H 5.056447 5.668024 5.461966 2.687262 3.342241 34 H 4.734654 2.552382 4.517642 2.433378 1.976543 35 H 8.032502 2.583189 4.533897 6.084212 5.784753 36 H 3.749731 6.100450 2.190676 3.367873 3.647253 37 H 2.413388 9.149797 7.641097 5.187106 5.075980 38 H 4.374954 10.849352 8.777246 7.119180 7.022228 39 H 6.725493 12.842387 10.433709 9.395772 9.287763 40 H 7.133197 11.624235 8.205841 9.012703 8.976806 41 H 4.949722 9.347856 5.933748 6.574824 6.574609 42 H 4.902818 6.217110 2.327811 3.293199 4.057579 43 H 3.937196 6.635395 3.887008 2.489931 3.438576 6 7 8 9 10 6 N 0.000000 7 N 2.258233 0.000000 8 N 2.184067 1.351400 0.000000 9 N 7.969361 6.877547 6.028181 0.000000 10 N 15.532369 14.284766 13.521585 7.583533 0.000000 11 C 1.357378 1.316966 2.077650 7.941518 15.441249 12 C 1.317172 2.205055 1.344467 6.796360 14.331613 13 C 3.584883 2.424566 1.438720 4.686040 12.113697 14 C 4.257481 3.345910 2.455023 3.765528 11.340435 15 C 4.252958 3.181985 2.853658 4.624354 12.017164 16 C 4.131830 3.709769 3.436192 5.560210 12.871659 17 C 4.744862 4.272842 4.388050 6.600295 13.660816 18 C 5.447679 4.458894 4.869845 6.839307 13.635283 19 C 5.504524 3.999553 4.453625 6.129327 12.869984 20 C 4.924866 3.311706 3.460572 5.026464 12.079452 21 C 5.697320 4.540549 3.750017 2.372042 9.903613 22 C 6.704203 5.796538 4.850068 1.338520 8.877960 23 C 8.477601 7.952562 6.834414 2.298787 7.750827 24 C 8.858681 7.980099 7.011242 1.336324 6.839339 25 C 10.277631 9.278757 8.371046 2.432023 5.371678 26 C 11.291106 10.451799 9.460159 3.706625 4.818516 27 C 12.603948 11.665275 10.723033 4.845191 3.498966 28 C 12.989429 11.833300 11.014277 5.045223 2.586931 29 C 12.125692 10.816638 10.100407 4.204502 3.501405 30 C 10.757914 9.500666 8.752268 2.823358 4.819440 31 C 14.391215 13.180104 12.394276 6.441610 1.158889 32 H 2.145979 2.092852 3.116066 8.862317 16.316266 33 H 2.145808 3.226893 2.126651 6.621900 14.074731 34 H 3.979972 4.113356 3.584741 5.767479 13.100485 35 H 6.247955 5.347841 5.871295 7.760593 14.302233 36 H 6.177913 4.665922 4.142906 2.547075 9.700599 37 H 9.214785 8.859878 7.686369 3.330706 7.685681 38 H 11.153657 10.521390 9.437927 4.061466 5.616050 39 H 13.411867 12.574078 11.581523 5.804900 3.479393 40 H 12.607881 11.151039 10.544920 4.841146 3.482922 41 H 10.144736 8.744749 8.104719 2.460773 5.636036 42 H 4.201668 2.489317 2.046247 4.763583 11.956379 43 H 4.001495 3.235097 2.078141 4.639692 11.908339 11 12 13 14 15 11 C 0.000000 12 C 2.085761 0.000000 13 C 3.456475 2.514178 0.000000 14 C 4.245154 3.200101 1.544942 0.000000 15 C 3.972856 3.590994 2.541251 1.558873 0.000000 16 C 4.071745 3.708255 3.553443 2.557665 1.394225 17 C 4.470502 4.657755 4.681698 3.821356 2.387469 18 C 4.835077 5.424226 5.064736 4.347272 2.788737 19 C 4.714669 5.316291 4.402867 3.845803 2.417596 20 C 4.263271 4.457000 3.136920 2.574594 1.390470 21 C 5.587675 4.608192 2.503383 1.470525 2.419548 22 C 6.775014 5.518410 3.581321 2.557833 3.598923 23 C 8.806118 7.219001 5.639062 4.715210 5.816991 24 C 8.978094 7.630112 5.692471 4.776251 5.735550 25 C 10.332332 9.055004 7.011374 6.142230 7.006857 26 C 11.455543 10.035208 8.124346 7.271638 8.211073 27 C 12.712022 11.354508 9.358763 8.528189 9.403548 28 C 12.953781 11.779388 9.619358 8.810693 9.554922 29 C 11.977962 10.963353 8.705628 7.910729 8.548153 30 C 10.639765 9.593252 7.366939 6.540827 7.221217 31 C 14.322511 13.186571 10.990950 10.203583 10.906949 32 H 1.077217 3.125217 4.439764 5.193812 4.714350 33 H 3.142332 1.075963 2.842530 3.314597 3.998610 34 H 4.273231 3.493125 3.788596 2.786766 2.173905 35 H 5.598083 6.364702 6.134747 5.427669 3.868832 36 H 5.834970 5.199018 2.905585 2.185359 2.663693 37 H 9.648251 7.950330 6.548151 5.658910 6.776057 38 H 11.444834 9.879247 8.161227 7.314731 8.346456 39 H 13.588279 12.145619 10.234906 9.412292 10.331789 40 H 12.351988 11.492616 9.158671 8.404189 8.919829 41 H 9.918496 9.036088 6.734612 5.931423 6.488028 42 H 3.738381 3.331647 1.083320 2.174676 2.846392 43 H 4.121205 2.787802 1.088123 2.148772 3.470358 16 17 18 19 20 16 C 0.000000 17 C 1.382934 0.000000 18 C 2.427856 1.393140 0.000000 19 C 2.794268 2.387585 1.379916 0.000000 20 C 2.391868 2.716856 2.365590 1.363599 0.000000 21 C 3.543163 4.673260 4.970188 4.258589 2.983867 22 C 4.480586 5.650832 6.067666 5.467914 4.272597 23 C 6.412290 7.605445 8.199873 7.762230 6.632652 24 C 6.523991 7.609738 7.973232 7.367572 6.278559 25 C 7.825721 8.822680 9.066407 8.399925 7.389429 26 C 8.940703 9.974669 10.312205 9.715186 8.695658 27 C 10.162926 11.134131 11.381001 10.740089 9.777561 28 C 10.400694 11.270355 11.347016 10.612706 9.732537 29 C 9.465955 10.270820 10.232859 9.427544 8.589997 30 C 8.144237 9.006125 9.036012 8.248907 7.342405 31 C 11.758518 12.580288 12.595839 11.842033 11.014729 32 H 4.715586 4.828056 5.022193 4.980417 4.792474 33 H 4.038947 5.141425 6.066122 6.014727 5.067676 34 H 1.079206 2.125145 3.391252 3.871904 3.389150 35 H 3.386621 2.132055 1.085403 2.170292 3.368255 36 H 3.944995 4.855908 4.843351 3.894681 2.682089 37 H 7.266161 8.465202 9.138051 8.771331 7.657247 38 H 8.980534 10.083114 10.558428 10.049722 8.986869 39 H 11.040091 12.035694 12.342899 11.744386 10.770464 40 H 9.882500 10.589525 10.411831 9.542658 8.796978 41 H 7.482392 8.275460 8.192031 7.331714 6.464743 42 H 4.063453 5.010465 5.098042 4.185240 2.940336 43 H 4.396247 5.620994 6.102377 5.462905 4.165990 21 22 23 24 25 21 C 0.000000 22 C 1.379487 0.000000 23 C 3.782796 2.418298 0.000000 24 C 3.520588 2.219711 1.399063 0.000000 25 C 4.795317 3.598197 2.548302 1.467904 0.000000 26 C 6.008841 4.718437 3.011786 2.500444 1.397167 27 C 7.203891 5.972640 4.392924 3.766160 2.413805 28 C 7.396585 6.315692 5.202988 4.252439 2.784749 29 C 6.455472 5.535766 4.957211 3.746573 2.414181 30 C 5.092872 4.155095 3.785078 2.471528 1.397952 31 C 8.774741 7.728063 6.605724 5.680460 4.212790 32 H 6.495493 7.732637 9.822896 9.943790 11.274344 33 H 4.641624 5.310217 6.705345 7.292801 8.742085 34 H 3.872377 4.586686 6.223241 6.564406 7.930114 35 H 6.001589 7.057632 9.137170 8.878543 9.910499 36 H 1.080642 2.084570 4.447277 3.859130 4.914001 37 H 4.825852 3.477350 1.077258 2.228708 2.931543 38 H 6.188717 4.830083 2.704632 2.735642 2.158856 39 H 8.135828 6.858359 5.045086 4.639431 3.393900 40 H 6.935429 6.176005 5.899326 4.611848 3.394820 41 H 4.463543 3.766292 4.056438 2.659401 2.141749 42 H 2.688747 3.880008 6.077641 5.891419 7.084942 43 H 2.822158 3.551039 5.273726 5.467082 6.788339 26 27 28 29 30 26 C 0.000000 27 C 1.382231 0.000000 28 C 2.403486 1.397445 0.000000 29 C 2.785069 2.423266 1.398023 0.000000 30 C 2.412166 2.784415 2.402986 1.381442 0.000000 31 C 3.708132 2.445117 1.428042 2.447014 3.708533 32 H 12.431453 13.668491 13.856616 12.834396 11.513185 33 H 9.609660 10.959498 11.501858 10.795137 9.423422 34 H 8.930123 10.207492 10.585420 9.763944 8.422618 35 H 11.152284 12.175309 12.088335 10.957664 9.815536 36 H 6.236649 7.305741 7.293674 6.205100 4.909164 37 H 2.875552 4.205601 5.250216 5.289396 4.302996 38 H 1.080327 2.124476 3.376168 3.865306 3.398035 39 H 2.141288 1.079890 2.150909 3.400759 3.864287 40 H 3.865098 3.400607 2.151231 1.080049 2.141313 41 H 3.386503 3.864044 3.386049 2.140247 1.079709 42 H 8.280712 9.429669 9.542776 8.530625 7.246225 43 H 7.787992 9.041524 9.407117 8.603969 7.278639 31 32 33 34 35 31 C 0.000000 32 H 15.209119 0.000000 33 H 12.921432 4.153845 0.000000 34 H 11.969982 4.997906 3.573251 0.000000 35 H 13.293739 5.619197 7.027200 4.250558 0.000000 36 H 8.609383 6.642694 5.406897 4.508768 5.822659 37 H 6.580426 10.682491 7.331914 6.968572 10.059506 38 H 4.567591 12.454988 9.348651 8.840942 11.426997 39 H 2.664813 14.565653 11.685104 11.016691 13.138375 40 H 2.667184 13.154395 11.411929 10.280430 11.078681 41 H 4.584258 10.744219 8.976331 7.874519 8.958300 42 H 10.865217 4.577763 3.827509 4.525561 6.132211 43 H 10.782812 5.146072 2.780254 4.435713 7.179121 36 37 38 39 40 36 H 0.000000 37 H 5.521680 0.000000 38 H 6.587960 2.204509 0.000000 39 H 8.303124 4.647263 2.447270 0.000000 40 H 6.528421 6.310691 4.945302 4.291033 0.000000 41 H 4.102208 4.783735 4.287142 4.943930 2.473356 42 H 2.672131 7.048506 8.445821 10.357252 8.871379 43 H 3.376800 6.095983 7.735254 9.856716 9.138163 41 42 43 41 H 0.000000 42 H 6.512811 0.000000 43 H 6.768736 1.779714 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355595 0.0584727 0.0556990 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6207248861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5855184426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.001281 -0.000734 0.000388 Rot= 1.000000 0.000012 -0.000005 -0.000049 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 3.55D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2712 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3458 225. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152327 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000010259 -0.000004180 -0.000010715 2 9 -0.000004446 0.000005567 0.000002861 3 9 0.000000548 0.000006609 0.000006478 4 8 0.000011902 0.000033935 -0.000022936 5 1 -0.000008905 -0.000001049 0.000011544 6 7 -0.000007645 -0.000003271 0.000012350 7 7 -0.000003056 0.000017253 0.000008142 8 7 -0.000011142 0.000009838 -0.000005760 9 7 -0.000006373 -0.000007038 0.000001897 10 7 -0.000003770 -0.000002736 -0.000002692 11 6 0.000002297 -0.000019660 0.000015310 12 6 0.000005929 -0.000006487 -0.000023094 13 6 0.000009763 -0.000001226 -0.000009261 14 6 0.000019227 -0.000047619 0.000006651 15 6 -0.000013811 0.000026488 -0.000014944 16 6 -0.000006640 -0.000011371 0.000003436 17 6 0.000005393 0.000000208 0.000006247 18 6 -0.000002056 0.000001315 -0.000001312 19 6 0.000000457 0.000000843 -0.000007074 20 6 -0.000007593 -0.000012578 0.000004885 21 6 -0.000005664 0.000015556 0.000003748 22 6 -0.000009540 0.000009063 0.000003484 23 6 -0.000006795 0.000004035 0.000023628 24 6 0.000006229 -0.000004624 -0.000015876 25 6 0.000002945 -0.000005866 0.000000974 26 6 -0.000003414 0.000004932 0.000005814 27 6 0.000003891 -0.000005505 -0.000007658 28 6 -0.000007131 0.000005000 0.000005980 29 6 0.000002758 -0.000007768 -0.000003077 30 6 0.000005478 0.000005303 0.000005601 31 6 0.000018498 0.000002085 0.000004273 32 1 -0.000002632 0.000001416 0.000002185 33 1 -0.000003868 -0.000002366 -0.000004353 34 1 0.000001515 0.000003488 -0.000001701 35 1 0.000002265 0.000002603 0.000001909 36 1 0.000004453 -0.000002837 -0.000004317 37 1 0.000002185 0.000000445 -0.000001746 38 1 -0.000001055 -0.000000459 -0.000000095 39 1 0.000001241 -0.000000054 0.000001716 40 1 0.000002465 0.000000718 0.000002065 41 1 0.000002430 -0.000001669 -0.000000731 42 1 -0.000005667 -0.000005065 -0.000002764 43 1 -0.000000926 -0.000003272 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047619 RMS 0.000009510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032122 RMS 0.000005354 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -4.32D-08 DEPred=-4.05D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.15D-03 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00143 0.00517 0.00833 0.01152 0.01238 Eigenvalues --- 0.01252 0.01482 0.01634 0.01763 0.01835 Eigenvalues --- 0.01850 0.01891 0.02071 0.02118 0.02123 Eigenvalues --- 0.02140 0.02182 0.02182 0.02189 0.02200 Eigenvalues --- 0.02223 0.02225 0.02253 0.02258 0.02264 Eigenvalues --- 0.02280 0.02306 0.02357 0.02367 0.02453 Eigenvalues --- 0.02519 0.02544 0.02564 0.03437 0.04313 Eigenvalues --- 0.05320 0.05564 0.06407 0.06885 0.07898 Eigenvalues --- 0.08125 0.08239 0.09234 0.12019 0.12761 Eigenvalues --- 0.15812 0.15937 0.15977 0.16000 0.16002 Eigenvalues --- 0.16002 0.16008 0.16041 0.16078 0.16169 Eigenvalues --- 0.16253 0.17543 0.20500 0.22039 0.22251 Eigenvalues --- 0.22987 0.23106 0.23360 0.23631 0.23767 Eigenvalues --- 0.23994 0.24149 0.24883 0.24966 0.25017 Eigenvalues --- 0.25060 0.25251 0.25783 0.25868 0.26430 Eigenvalues --- 0.28026 0.28363 0.31876 0.33810 0.34891 Eigenvalues --- 0.35238 0.35443 0.35479 0.35769 0.35807 Eigenvalues --- 0.35875 0.35897 0.35952 0.36028 0.36175 Eigenvalues --- 0.36317 0.36418 0.37229 0.38414 0.39149 Eigenvalues --- 0.41167 0.41376 0.42007 0.42217 0.42947 Eigenvalues --- 0.44323 0.44754 0.45374 0.46115 0.46419 Eigenvalues --- 0.47042 0.47158 0.47285 0.47406 0.49155 Eigenvalues --- 0.49451 0.50830 0.52225 0.52550 0.53280 Eigenvalues --- 0.54060 0.54286 0.54778 0.56712 0.57069 Eigenvalues --- 0.60925 0.73129 1.28784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.12067279D-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: 2.64130 -1.64130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00144994 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33982 0.00001 -0.00008 0.00002 -0.00006 3.33976 R2 3.17932 0.00001 -0.00001 0.00003 0.00002 3.17934 R3 2.54466 -0.00000 0.00004 -0.00001 0.00003 2.54470 R4 2.59306 0.00001 -0.00003 0.00000 -0.00003 2.59303 R5 1.82331 0.00001 0.00002 0.00000 0.00002 1.82333 R6 2.66170 -0.00003 -0.00003 -0.00006 -0.00009 2.66160 R7 2.56507 -0.00000 -0.00001 -0.00000 -0.00001 2.56507 R8 2.48909 -0.00002 0.00003 -0.00003 0.00000 2.48910 R9 2.55378 -0.00001 0.00002 -0.00001 0.00001 2.55378 R10 2.48871 -0.00000 0.00000 -0.00000 0.00000 2.48871 R11 2.54067 0.00001 -0.00000 0.00001 0.00001 2.54068 R12 2.71879 -0.00001 0.00000 -0.00002 -0.00002 2.71877 R13 2.52944 -0.00000 0.00005 -0.00002 0.00003 2.52946 R14 2.52529 -0.00000 -0.00001 -0.00000 -0.00001 2.52528 R15 2.18998 -0.00000 -0.00000 0.00000 -0.00000 2.18998 R16 2.03565 -0.00000 0.00001 -0.00000 0.00000 2.03565 R17 2.03327 0.00000 0.00000 0.00000 0.00001 2.03328 R18 2.91952 -0.00000 0.00012 -0.00004 0.00008 2.91960 R19 2.04718 -0.00001 0.00000 -0.00001 -0.00000 2.04717 R20 2.05625 0.00000 0.00001 0.00000 0.00001 2.05626 R21 2.94584 0.00002 -0.00004 0.00009 0.00005 2.94590 R22 2.77889 0.00001 -0.00002 0.00001 -0.00001 2.77888 R23 2.63470 0.00000 -0.00001 0.00001 -0.00000 2.63470 R24 2.62761 -0.00001 -0.00003 -0.00000 -0.00004 2.62757 R25 2.61337 -0.00000 0.00001 -0.00000 0.00000 2.61337 R26 2.03940 -0.00000 0.00001 -0.00001 -0.00000 2.03940 R27 2.63265 -0.00000 -0.00004 0.00000 -0.00003 2.63262 R28 2.60766 -0.00000 0.00002 -0.00001 0.00000 2.60767 R29 2.05111 -0.00000 0.00000 -0.00001 -0.00000 2.05111 R30 2.57683 0.00000 0.00003 -0.00000 0.00003 2.57686 R31 2.60685 0.00001 -0.00001 0.00002 0.00001 2.60686 R32 2.04212 -0.00000 0.00001 -0.00001 -0.00000 2.04211 R33 2.64385 -0.00001 0.00005 -0.00002 0.00002 2.64387 R34 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R35 2.77394 0.00001 0.00001 0.00000 0.00001 2.77395 R36 2.64026 0.00000 0.00001 -0.00000 0.00001 2.64027 R37 2.64175 0.00000 0.00000 -0.00000 0.00000 2.64175 R38 2.61204 -0.00000 -0.00000 -0.00000 -0.00001 2.61203 R39 2.04152 -0.00000 -0.00001 0.00000 -0.00001 2.04152 R40 2.64079 0.00000 -0.00001 0.00001 -0.00000 2.64078 R41 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R42 2.64188 -0.00000 -0.00001 -0.00000 -0.00001 2.64187 R43 2.69861 -0.00000 0.00001 -0.00001 0.00001 2.69862 R44 2.61055 -0.00000 0.00000 0.00000 0.00000 2.61055 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 -0.00000 0.00000 -0.00000 2.04035 A1 1.55298 0.00000 0.00003 -0.00001 0.00002 1.55301 A2 1.90465 -0.00000 -0.00002 0.00000 -0.00001 1.90464 A3 1.78869 -0.00000 0.00002 -0.00001 0.00001 1.78870 A4 1.78480 -0.00002 0.00004 -0.00005 -0.00001 1.78480 A5 1.91563 0.00001 -0.00003 0.00004 0.00001 1.91564 A6 2.10573 -0.00001 0.00004 -0.00003 0.00001 2.10574 A7 2.25446 0.00000 -0.00006 0.00001 -0.00005 2.25441 A8 1.95767 0.00000 0.00002 -0.00001 0.00001 1.95768 A9 2.01077 0.00002 -0.00003 0.00003 0.00000 2.01077 A10 2.15068 -0.00000 0.00000 -0.00000 0.00000 2.15069 A11 2.12171 -0.00001 0.00003 -0.00003 -0.00000 2.12170 A12 1.92475 -0.00000 0.00001 -0.00002 -0.00001 1.92474 A13 2.21924 -0.00000 -0.00001 -0.00000 -0.00001 2.21923 A14 2.13919 0.00000 0.00000 0.00002 0.00002 2.13922 A15 1.93184 -0.00000 0.00004 -0.00002 0.00002 1.93186 A16 1.87834 0.00000 0.00001 0.00001 0.00002 1.87836 A17 1.91778 0.00000 -0.00001 -0.00001 -0.00001 1.91777 A18 1.92748 -0.00000 -0.00003 -0.00000 -0.00003 1.92745 A19 1.88727 -0.00000 -0.00004 0.00000 -0.00004 1.88723 A20 1.92142 0.00000 0.00003 0.00002 0.00004 1.92146 A21 1.83219 -0.00001 0.00003 -0.00004 -0.00002 1.83218 A22 1.94896 -0.00000 -0.00005 0.00001 -0.00004 1.94893 A23 1.95820 0.00001 0.00005 0.00002 0.00007 1.95828 A24 1.91845 0.00001 -0.00010 0.00002 -0.00008 1.91837 A25 1.95845 0.00000 -0.00023 0.00008 -0.00015 1.95831 A26 1.84959 -0.00001 0.00028 -0.00009 0.00019 1.84978 A27 2.09288 -0.00001 -0.00005 -0.00003 -0.00007 2.09280 A28 2.12056 0.00001 0.00002 0.00001 0.00003 2.12059 A29 2.06637 0.00001 0.00003 0.00001 0.00004 2.06641 A30 2.06928 -0.00001 -0.00002 -0.00001 -0.00002 2.06925 A31 2.13819 0.00000 0.00002 -0.00001 0.00001 2.13820 A32 2.07385 0.00000 -0.00000 0.00002 0.00001 2.07386 A33 2.06354 0.00000 -0.00002 0.00002 -0.00001 2.06353 A34 2.08926 -0.00001 -0.00000 -0.00002 -0.00002 2.08924 A35 2.12907 0.00000 0.00003 0.00000 0.00003 2.12910 A36 2.07443 -0.00000 -0.00003 0.00000 -0.00003 2.07440 A37 2.06208 0.00000 0.00005 0.00000 0.00005 2.06213 A38 2.14533 -0.00000 -0.00002 -0.00000 -0.00002 2.14531 A39 2.07936 -0.00000 0.00003 0.00001 0.00004 2.07940 A40 2.04360 0.00000 0.00004 0.00001 0.00005 2.04366 A41 2.09589 -0.00000 0.00000 -0.00001 -0.00001 2.09589 A42 2.14256 -0.00000 -0.00003 -0.00001 -0.00004 2.14252 A43 2.22755 0.00001 0.00001 -0.00002 -0.00001 2.22754 A44 2.04298 -0.00001 0.00004 -0.00002 0.00002 2.04300 A45 2.01255 0.00000 -0.00005 0.00004 -0.00001 2.01254 A46 1.96766 -0.00000 -0.00001 0.00001 -0.00001 1.96765 A47 2.19291 0.00000 0.00006 -0.00004 0.00002 2.19293 A48 2.12134 0.00000 -0.00005 0.00003 -0.00001 2.12133 A49 1.95078 -0.00001 -0.00001 -0.00001 -0.00002 1.95075 A50 2.10110 0.00000 -0.00005 -0.00000 -0.00006 2.10104 A51 2.23128 0.00000 0.00007 0.00001 0.00008 2.23136 A52 1.99566 0.00000 -0.00002 0.00002 -0.00000 1.99565 A53 2.09812 -0.00000 -0.00002 -0.00001 -0.00004 2.09808 A54 2.18936 -0.00000 0.00005 -0.00001 0.00004 2.18940 A55 2.12121 0.00001 0.00002 0.00001 0.00003 2.12124 A56 2.07965 -0.00000 -0.00000 -0.00001 -0.00001 2.07964 A57 2.08233 -0.00000 -0.00002 -0.00001 -0.00002 2.08230 A58 2.10417 0.00000 0.00001 0.00000 0.00002 2.10419 A59 2.10671 -0.00000 0.00002 -0.00000 0.00001 2.10672 A60 2.07229 -0.00000 -0.00003 -0.00000 -0.00003 2.07226 A61 2.08895 0.00000 -0.00000 0.00000 0.00000 2.08895 A62 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A63 2.09375 -0.00000 0.00000 -0.00001 -0.00001 2.09374 A64 2.09772 -0.00000 -0.00000 -0.00001 -0.00001 2.09771 A65 2.09174 0.00000 0.00001 0.00000 0.00001 2.09176 A66 2.09372 0.00000 -0.00001 0.00001 0.00000 2.09372 A67 2.08849 0.00000 0.00000 0.00001 0.00001 2.08850 A68 2.09320 -0.00000 -0.00000 -0.00001 -0.00001 2.09320 A69 2.10149 -0.00000 -0.00000 0.00000 -0.00000 2.10149 A70 2.10472 0.00000 0.00001 0.00000 0.00001 2.10473 A71 2.07828 -0.00000 0.00001 -0.00001 -0.00000 2.07828 A72 2.10019 0.00000 -0.00002 0.00001 -0.00001 2.10018 A73 3.14131 -0.00000 -0.00002 0.00001 -0.00001 3.14130 A74 3.14152 -0.00001 0.00044 -0.00044 0.00000 3.14152 D1 -0.00485 0.00000 0.00009 -0.00017 -0.00008 -0.00492 D2 3.08287 0.00000 0.00017 -0.00018 -0.00001 3.08285 D3 0.00046 -0.00000 -0.00006 0.00018 0.00012 0.00058 D4 3.13446 0.00000 0.00019 0.00008 0.00027 3.13473 D5 -2.84924 -0.00001 0.00005 -0.00054 -0.00049 -2.84973 D6 -0.77120 -0.00000 -0.00007 -0.00054 -0.00061 -0.77182 D7 1.30244 -0.00001 0.00029 -0.00063 -0.00034 1.30209 D8 0.00361 -0.00000 -0.00021 0.00027 0.00006 0.00367 D9 3.13760 0.00000 -0.00000 -0.00002 -0.00002 3.13758 D10 -0.01202 0.00000 0.00009 -0.00014 -0.00005 -0.01207 D11 3.13251 0.00000 0.00011 -0.00010 0.00001 3.13252 D12 -0.01326 -0.00000 -0.00017 0.00017 0.00000 -0.01326 D13 -3.03625 -0.00000 0.00026 0.00001 0.00028 -3.03597 D14 0.00597 0.00000 0.00024 -0.00027 -0.00004 0.00593 D15 -3.12816 -0.00000 0.00003 0.00001 0.00004 -3.12812 D16 0.01675 -0.00000 0.00005 -0.00001 0.00003 0.01678 D17 -3.12762 0.00000 0.00003 -0.00005 -0.00002 -3.12764 D18 3.02665 0.00000 -0.00042 0.00015 -0.00027 3.02638 D19 -0.11772 0.00000 -0.00044 0.00012 -0.00032 -0.11804 D20 1.75253 0.00000 -0.00036 0.00019 -0.00017 1.75236 D21 -0.35524 0.00000 -0.00035 0.00020 -0.00016 -0.35540 D22 -2.44743 0.00000 -0.00039 0.00017 -0.00021 -2.44764 D23 -1.24491 -0.00000 0.00016 -0.00000 0.00016 -1.24475 D24 2.93050 0.00000 0.00017 0.00001 0.00017 2.93067 D25 0.83831 -0.00000 0.00013 -0.00001 0.00012 0.83843 D26 0.00804 -0.00000 -0.00010 0.00010 0.00001 0.00805 D27 -3.08217 0.00000 -0.00018 0.00012 -0.00006 -3.08223 D28 -0.00782 0.00000 0.00005 0.00003 0.00009 -0.00773 D29 -3.13909 0.00000 -0.00004 -0.00002 -0.00006 -3.13915 D30 1.21215 -0.00000 0.00012 -0.00017 -0.00005 1.21210 D31 -0.88625 -0.00000 0.00022 -0.00017 0.00004 -0.88620 D32 -2.93969 0.00001 0.00007 -0.00012 -0.00005 -2.93975 D33 -2.99272 -0.00000 0.00014 -0.00018 -0.00003 -2.99275 D34 1.19208 -0.00000 0.00024 -0.00018 0.00006 1.19214 D35 -0.86137 0.00000 0.00009 -0.00013 -0.00004 -0.86141 D36 -0.88936 -0.00000 0.00013 -0.00016 -0.00002 -0.88939 D37 -2.98776 -0.00000 0.00023 -0.00016 0.00007 -2.98769 D38 1.24198 0.00001 0.00008 -0.00011 -0.00003 1.24196 D39 -0.06814 0.00000 -0.00010 0.00002 -0.00008 -0.06822 D40 -3.12001 0.00000 -0.00014 0.00006 -0.00008 -3.12009 D41 1.95796 -0.00001 -0.00016 -0.00001 -0.00017 1.95779 D42 -1.09391 -0.00001 -0.00020 0.00003 -0.00017 -1.09408 D43 -2.20529 -0.00000 -0.00032 0.00004 -0.00027 -2.20556 D44 1.02603 -0.00000 -0.00036 0.00008 -0.00028 1.02575 D45 0.09474 0.00000 0.00035 -0.00012 0.00023 0.09497 D46 -3.03087 0.00000 0.00019 -0.00002 0.00016 -3.03071 D47 -1.96318 0.00000 0.00044 -0.00014 0.00030 -1.96288 D48 1.19439 0.00000 0.00028 -0.00005 0.00023 1.19462 D49 2.22600 -0.00000 0.00051 -0.00015 0.00036 2.22636 D50 -0.89961 -0.00000 0.00035 -0.00006 0.00029 -0.89932 D51 -3.08383 0.00000 -0.00003 0.00007 0.00004 -3.08378 D52 -0.00866 -0.00000 0.00006 0.00000 0.00006 -0.00860 D53 -0.02919 0.00000 0.00001 0.00004 0.00005 -0.02914 D54 3.04597 0.00000 0.00010 -0.00004 0.00006 3.04603 D55 0.04710 -0.00000 -0.00012 -0.00004 -0.00015 0.04695 D56 3.13761 -0.00000 0.00002 -0.00017 -0.00015 3.13746 D57 -3.00609 -0.00000 -0.00016 0.00000 -0.00015 -3.00624 D58 0.08442 -0.00000 -0.00002 -0.00013 -0.00015 0.08427 D59 3.13715 0.00000 0.00003 -0.00003 -0.00001 3.13714 D60 -0.05986 0.00000 0.00005 0.00005 0.00010 -0.05977 D61 0.05949 0.00000 -0.00006 0.00004 -0.00002 0.05947 D62 -3.13752 0.00000 -0.00004 0.00012 0.00008 -3.13743 D63 -3.10111 -0.00000 -0.00008 0.00003 -0.00005 -3.10116 D64 0.09450 -0.00000 -0.00013 0.00000 -0.00012 0.09438 D65 0.09669 -0.00000 -0.00011 -0.00005 -0.00016 0.09654 D66 -2.99088 -0.00000 -0.00015 -0.00008 -0.00023 -2.99111 D67 -0.04189 0.00000 0.00010 -0.00004 0.00006 -0.04183 D68 3.04295 -0.00000 0.00015 -0.00000 0.00014 3.04310 D69 3.04091 0.00000 0.00011 -0.00001 0.00010 3.04101 D70 -0.04812 0.00000 -0.00003 0.00013 0.00009 -0.04802 D71 0.09054 0.00001 -0.00025 0.00018 -0.00007 0.09047 D72 -3.10937 0.00000 -0.00016 0.00016 0.00000 -3.10937 D73 -3.06680 0.00001 -0.00009 0.00009 0.00000 -3.06680 D74 0.01648 0.00000 -0.00000 0.00007 0.00007 0.01655 D75 0.00406 0.00000 0.00002 -0.00016 -0.00015 0.00391 D76 3.13470 0.00000 0.00012 -0.00010 0.00001 3.13471 D77 -3.12924 -0.00000 -0.00025 -0.00006 -0.00031 -3.12955 D78 0.00140 -0.00000 -0.00015 0.00000 -0.00015 0.00126 D79 -3.07396 -0.00001 -0.00239 -0.00013 -0.00251 -3.07647 D80 0.06828 -0.00001 -0.00232 -0.00013 -0.00245 0.06583 D81 0.07918 -0.00001 -0.00249 -0.00019 -0.00269 0.07649 D82 -3.06177 -0.00001 -0.00243 -0.00019 -0.00262 -3.06439 D83 -3.13837 0.00000 -0.00000 0.00000 0.00000 -3.13837 D84 0.00895 -0.00000 -0.00019 -0.00001 -0.00020 0.00875 D85 0.00258 -0.00000 -0.00007 0.00000 -0.00006 0.00252 D86 -3.13329 -0.00000 -0.00025 -0.00001 -0.00026 -3.13355 D87 3.13859 -0.00000 -0.00001 -0.00000 -0.00001 3.13858 D88 -0.00156 -0.00000 -0.00001 -0.00000 -0.00002 -0.00158 D89 -0.00237 0.00000 0.00006 -0.00000 0.00006 -0.00232 D90 3.14066 0.00000 0.00005 -0.00000 0.00005 3.14071 D91 -0.00089 -0.00000 0.00004 -0.00001 0.00003 -0.00086 D92 -3.14072 -0.00000 -0.00004 -0.00000 -0.00004 -3.14075 D93 3.13508 0.00000 0.00023 0.00000 0.00023 3.13531 D94 -0.00474 0.00000 0.00015 0.00001 0.00016 -0.00458 D95 -0.00102 0.00000 -0.00000 0.00001 0.00001 -0.00102 D96 3.14117 0.00000 -0.00005 0.00003 -0.00002 3.14115 D97 3.13881 0.00000 0.00007 0.00000 0.00008 3.13888 D98 -0.00218 0.00000 0.00003 0.00002 0.00005 -0.00213 D99 0.00123 -0.00000 -0.00001 -0.00001 -0.00002 0.00121 D100 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14097 -0.00000 0.00004 -0.00002 0.00001 -3.14096 D102 -0.00024 -0.00000 0.00005 -0.00001 0.00003 -0.00020 D103 0.00049 0.00000 -0.00002 0.00000 -0.00002 0.00047 D104 3.14062 0.00000 -0.00001 0.00001 -0.00001 3.14061 D105 -3.14024 -0.00000 -0.00003 -0.00000 -0.00003 -3.14028 D106 -0.00011 -0.00000 -0.00002 -0.00000 -0.00002 -0.00014 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.008542 0.000006 NO RMS Displacement 0.001450 0.000004 NO Predicted change in Energy=-4.060356D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231623 5.337726 7.762375 2 9 0 -0.206247 7.360624 1.445105 3 9 0 3.021911 10.099821 4.843095 4 8 0 2.776918 5.894650 5.090809 5 1 0 1.832284 5.707663 5.030296 6 7 0 4.857884 6.236147 1.510633 7 7 0 4.812217 8.238758 2.553261 8 7 0 4.709678 7.231914 3.448829 9 7 0 1.913252 7.710971 8.767461 10 7 0 -0.150380 9.183832 15.914594 11 6 0 4.902539 7.589139 1.411228 12 6 0 4.726421 6.050132 2.807961 13 6 0 4.458014 7.508776 4.838036 14 6 0 2.967059 7.287535 5.177277 15 6 0 2.071085 8.055054 4.158298 16 6 0 1.281076 7.345418 3.254883 17 6 0 0.550428 8.052874 2.317774 18 6 0 0.527902 9.445670 2.297704 19 6 0 1.346372 10.137520 3.166970 20 6 0 2.114862 9.440748 4.052054 21 6 0 2.614800 7.815125 6.503923 22 6 0 2.245506 7.099572 7.624013 23 6 0 1.781554 5.497983 9.375551 24 6 0 1.658408 6.840668 9.748977 25 6 0 1.273120 7.321805 11.081200 26 6 0 1.075267 6.440810 12.147401 27 6 0 0.708939 6.915649 13.392746 28 6 0 0.536180 8.288760 13.586568 29 6 0 0.733935 9.178717 12.526698 30 6 0 1.099716 8.693764 11.285966 31 6 0 0.157219 8.783038 14.871633 32 1 0 5.011106 8.108847 0.473934 33 1 0 4.643877 5.109899 3.324537 34 1 0 1.265096 6.266867 3.220936 35 1 0 -0.173569 9.936932 1.630847 36 1 0 2.629934 8.888764 6.625806 37 1 0 1.617939 4.624792 9.984856 38 1 0 1.210314 5.377002 12.016343 39 1 0 0.557664 6.231709 14.214640 40 1 0 0.599604 10.239179 12.681249 41 1 0 1.254383 9.371295 10.459648 42 1 0 4.739362 8.538358 5.023462 43 1 0 5.049747 6.841497 5.461423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067053 0.000000 3 F 5.641304 5.428678 0.000000 4 O 2.782944 4.933510 4.219579 0.000000 5 H 2.785782 4.443139 4.554263 0.964863 0.000000 6 N 6.840226 5.187887 5.422553 4.155081 4.671357 7 N 6.496947 5.213838 3.451389 4.009543 4.628406 8 N 5.323100 5.310160 3.607967 2.867043 3.619914 9 N 2.596892 7.630984 4.726138 4.190788 4.241014 10 N 9.323365 14.584009 11.553379 11.685123 11.596665 11 C 7.248429 5.114006 4.649515 4.574809 5.105299 12 C 5.592653 5.282612 4.842222 3.006016 3.664982 13 C 4.268728 5.769685 2.962420 2.344222 3.189895 14 C 3.320445 4.899421 2.832603 1.408460 1.950722 15 C 4.516527 3.609694 2.356712 2.456649 2.515483 16 C 5.025122 2.342575 3.624867 2.777211 2.477532 17 C 6.312062 1.346596 4.083560 4.159918 3.808011 18 C 7.045602 2.369244 3.623122 5.046707 4.810527 19 C 6.703688 3.617540 2.370284 4.873352 4.830293 20 C 5.533074 4.063330 1.372173 3.753950 3.869462 21 C 2.805001 5.810036 2.853757 2.389853 2.687993 22 C 1.767325 6.652680 4.163869 2.855058 2.972462 23 C 1.682433 8.385271 6.577125 4.416685 4.350607 24 C 2.556168 8.526522 6.045569 4.883087 4.855912 25 C 3.983704 9.749070 7.049086 6.339003 6.287413 26 C 4.667162 10.817924 8.398254 7.279381 7.194703 27 C 6.042307 11.990901 9.411978 8.616329 8.523597 28 C 6.745690 12.199498 9.268610 9.106623 9.030600 29 C 6.300401 11.269033 8.069760 8.381606 8.333704 30 C 4.995988 10.016255 6.868947 7.002001 6.970428 31 C 8.167917 13.506555 10.512467 10.529488 10.445846 32 H 8.278044 5.359458 5.197157 5.586573 6.052357 33 H 5.056212 5.667604 5.462245 2.687208 3.342453 34 H 4.735203 2.552397 4.517669 2.433224 1.976916 35 H 8.033260 2.583201 4.533890 6.084139 5.785016 36 H 3.749708 6.100721 2.190517 3.367868 3.647095 37 H 2.413359 9.150944 7.640995 5.187241 5.076044 38 H 4.375026 10.848617 8.777380 7.119356 7.021470 39 H 6.725553 12.842081 10.433632 9.395903 9.287166 40 H 7.133235 11.626969 8.205100 9.012791 8.977261 41 H 4.949743 9.350842 5.933008 6.574923 6.575260 42 H 4.902494 6.216973 2.328163 3.293161 4.057584 43 H 3.936691 6.635192 3.887303 2.489904 3.438534 6 7 8 9 10 6 N 0.000000 7 N 2.258232 0.000000 8 N 2.184061 1.351404 0.000000 9 N 7.969160 6.877415 6.028046 0.000000 10 N 15.532084 14.284458 13.521296 7.583496 0.000000 11 C 1.357374 1.316967 2.077649 7.941337 15.440941 12 C 1.317172 2.205067 1.344471 6.796172 14.331333 13 C 3.584842 2.424568 1.438709 4.685837 12.113350 14 C 4.257337 3.345877 2.455066 3.765531 11.340385 15 C 4.252623 3.181775 2.853608 4.624682 12.017468 16 C 4.131156 3.709351 3.435959 5.560736 12.872339 17 C 4.744065 4.272335 4.387781 6.600958 13.661761 18 C 5.446950 4.458396 4.869606 6.840038 13.636287 19 C 5.504079 3.999252 4.453518 6.129844 12.870575 20 C 4.924679 3.311628 3.460621 5.026712 12.079618 21 C 5.697153 4.540467 3.749967 2.372049 9.903550 22 C 6.703987 5.796402 4.849930 1.338534 8.877958 23 C 8.477360 7.952384 6.834213 2.298791 7.750931 24 C 8.858465 7.979943 7.011076 1.336319 6.839369 25 C 10.277400 9.278564 8.370848 2.431997 5.371703 26 C 11.291187 10.452030 9.460441 3.706687 4.818519 27 C 12.603971 11.665416 10.723219 4.845222 3.498972 28 C 12.989170 11.833040 11.014025 5.045192 2.586934 29 C 12.125154 10.815977 10.099717 4.204394 3.501411 30 C 10.757363 9.499991 8.751546 2.823224 4.819450 31 C 14.390943 13.179816 12.394004 6.441576 1.158887 32 H 2.145979 2.092853 3.116066 8.862143 16.315958 33 H 2.145806 3.226913 2.126670 6.621730 14.074493 34 H 3.979221 4.112932 3.584466 5.767970 13.101191 35 H 6.247061 5.347214 5.870969 7.761506 14.303605 36 H 6.177793 4.665885 4.142905 2.547060 9.700454 37 H 9.214454 8.859615 7.686065 3.330730 7.685934 38 H 11.154051 10.522038 9.438673 4.061622 5.616031 39 H 13.412073 12.574467 11.581982 5.804963 3.479397 40 H 12.607136 11.150064 10.543905 4.840996 3.482923 41 H 10.143927 8.743671 8.103555 2.460545 5.636039 42 H 4.201689 2.489370 2.046252 4.763296 11.955876 43 H 4.001500 3.235145 2.078126 4.639340 11.907839 11 12 13 14 15 11 C 0.000000 12 C 2.085767 0.000000 13 C 3.456454 2.514139 0.000000 14 C 4.245018 3.200029 1.544985 0.000000 15 C 3.972481 3.590813 2.541239 1.558902 0.000000 16 C 4.071051 3.707818 3.553308 2.557634 1.394223 17 C 4.469647 4.657271 4.681558 3.821336 2.387452 18 C 4.834252 5.423800 5.064645 4.347296 2.788734 19 C 4.714149 5.316048 4.402848 3.845826 2.417562 20 C 4.263046 4.456937 3.136980 2.574625 1.390450 21 C 5.587519 4.608068 2.503291 1.470519 2.419742 22 C 6.774821 5.518209 3.581104 2.557828 3.599243 23 C 8.805903 7.218751 5.638774 4.715233 5.817403 24 C 8.977898 7.629899 5.692232 4.776263 5.735915 25 C 10.332111 9.054774 7.011106 6.142223 7.007209 26 C 11.455657 10.035372 8.124675 7.271756 8.211163 27 C 12.712067 11.354601 9.358976 8.528266 9.403654 28 C 12.953511 11.779132 9.619042 8.810663 9.555251 29 C 11.977382 10.962748 8.704768 7.910587 8.548726 30 C 10.639178 9.592620 7.366014 6.540683 7.221853 31 C 14.322219 13.186303 10.990617 10.203542 10.907264 32 H 1.077219 3.125225 4.439750 5.193661 4.713932 33 H 3.142339 1.075966 2.842505 3.314584 3.998544 34 H 4.272521 3.492605 3.788413 2.786703 2.173909 35 H 5.597073 6.364174 6.134619 5.427708 3.868842 36 H 5.834859 5.198945 2.905574 2.185365 2.663828 37 H 9.647956 7.949974 6.547759 5.658899 6.776490 38 H 11.445285 9.879799 8.162114 7.314992 8.346362 39 H 13.588521 12.145939 10.235445 9.412432 10.331749 40 H 12.351167 11.491761 9.157424 8.403965 8.920558 41 H 9.917612 9.035126 6.733109 5.931168 6.488953 42 H 3.738433 3.331649 1.083318 2.174690 2.846366 43 H 4.121252 2.787770 1.088127 2.148785 3.470343 16 17 18 19 20 16 C 0.000000 17 C 1.382936 0.000000 18 C 2.427864 1.393123 0.000000 19 C 2.794249 2.387553 1.379918 0.000000 20 C 2.391880 2.716869 2.365631 1.363614 0.000000 21 C 3.543404 4.673543 4.970523 4.258836 2.983999 22 C 4.481056 5.651393 6.068270 5.468345 4.272828 23 C 6.412962 7.606271 8.200720 7.762807 6.632957 24 C 6.524600 7.610508 7.974055 7.368135 6.278829 25 C 7.826357 8.823513 9.067302 8.400515 7.389678 26 C 8.940780 9.974757 10.312387 9.715312 8.695690 27 C 10.163086 11.134335 11.381289 10.740264 9.777590 28 C 10.401369 11.271271 11.347993 10.613309 9.732742 29 C 9.467149 10.272455 10.234551 9.428620 8.590414 30 C 8.145504 9.007826 9.037765 8.250052 7.342887 31 C 11.759196 12.581222 12.596832 11.842628 11.014910 32 H 4.714831 4.827062 5.021191 4.979783 4.792195 33 H 4.038667 5.141109 6.065851 6.014594 5.067687 34 H 1.079203 2.125153 3.391254 3.871882 3.389157 35 H 3.386654 2.132067 1.085402 2.170283 3.368287 36 H 3.945181 4.856150 4.843671 3.894928 2.682197 37 H 7.266899 8.466137 9.139002 8.771972 7.657578 38 H 8.980137 10.082559 10.558016 10.049500 8.986776 39 H 11.039925 12.035453 12.342763 11.744293 10.770374 40 H 9.884060 10.591693 10.414068 9.544082 8.797528 41 H 7.484219 8.277917 8.194550 7.333397 6.465486 42 H 4.063339 5.010351 5.097978 4.185244 2.940399 43 H 4.396094 5.620839 6.102288 5.462899 4.166050 21 22 23 24 25 21 C 0.000000 22 C 1.379491 0.000000 23 C 3.782816 2.418311 0.000000 24 C 3.520600 2.219727 1.399076 0.000000 25 C 4.795303 3.598203 2.548347 1.467910 0.000000 26 C 6.008972 4.718524 3.011796 2.500475 1.397169 27 C 7.203974 5.972700 4.392964 3.766187 2.413816 28 C 7.396542 6.315696 5.203081 4.252466 2.784771 29 C 6.455296 5.535703 4.957322 3.746580 2.414189 30 C 5.092683 4.155019 3.785183 2.471526 1.397952 31 C 8.774687 7.728066 6.605828 5.680491 4.212816 32 H 6.495331 7.732451 9.822699 9.943605 11.274132 33 H 4.641541 5.310035 6.705093 7.292599 8.741873 34 H 3.872572 4.587122 6.223922 6.565003 7.930745 35 H 6.001994 7.058368 9.138228 8.879584 9.911658 36 H 1.080640 2.084564 4.447274 3.859114 4.913944 37 H 4.825853 3.477349 1.077258 2.228762 2.931680 38 H 6.189006 4.830262 2.704576 2.735700 2.158864 39 H 8.135980 6.858452 5.045100 4.639463 3.393911 40 H 6.935157 6.175902 5.899456 4.611851 3.394827 41 H 4.463201 3.766149 4.056566 2.659392 2.141749 42 H 2.688605 3.879728 6.077268 5.891088 7.084562 43 H 2.822007 3.550657 5.273189 5.466653 6.787894 26 27 28 29 30 26 C 0.000000 27 C 1.382228 0.000000 28 C 2.403484 1.397443 0.000000 29 C 2.785051 2.423250 1.398018 0.000000 30 C 2.412151 2.784407 2.402991 1.381445 0.000000 31 C 3.708138 2.445127 1.428046 2.447016 3.708541 32 H 12.431532 13.668506 13.856352 12.833859 11.512651 33 H 9.609850 10.959621 11.501634 10.794567 9.422819 34 H 8.930177 10.207642 10.586108 9.765153 8.423889 35 H 11.152594 12.175764 12.089643 10.959837 9.817742 36 H 6.236785 7.305812 7.293560 6.204790 4.908838 37 H 2.875589 4.205712 5.250446 5.289674 4.303252 38 H 1.080324 2.124451 3.376151 3.865286 3.398028 39 H 2.141288 1.079893 2.150906 3.400747 3.864281 40 H 3.865082 3.400593 2.151223 1.080051 2.141316 41 H 3.386493 3.864035 3.386048 2.140244 1.079709 42 H 8.281051 9.429868 9.542317 8.529481 7.245007 43 H 7.788411 9.041792 9.406638 8.602729 7.277290 31 32 33 34 35 31 C 0.000000 32 H 15.208829 0.000000 33 H 12.921202 4.153852 0.000000 34 H 11.970683 4.997149 3.572879 0.000000 35 H 13.295086 5.617935 7.026850 4.250590 0.000000 36 H 8.609249 6.642572 5.406862 4.508909 5.823049 37 H 6.580676 10.682221 7.331540 6.969328 10.060705 38 H 4.567578 12.455368 9.349235 8.840478 11.426575 39 H 2.664822 14.565843 11.685458 11.016498 13.138311 40 H 2.667177 13.153638 11.411122 10.282007 11.081540 41 H 4.584259 10.743427 8.975409 7.876329 8.961402 42 H 10.864731 4.577830 3.827505 4.525406 6.132107 43 H 10.782322 5.146135 2.780187 4.435489 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521667 0.000000 38 H 6.588299 2.204295 0.000000 39 H 8.303292 4.647304 2.447240 0.000000 40 H 6.527960 6.311013 4.945283 4.291021 0.000000 41 H 4.101625 4.784025 4.287145 4.943924 2.473352 42 H 2.672073 7.048029 8.446818 10.357846 8.869729 43 H 3.376771 6.095288 7.736470 9.857457 9.136405 41 42 43 41 H 0.000000 42 H 6.510836 0.000000 43 H 6.766603 1.779743 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355891 0.0584693 0.0556981 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6204820883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5852750496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.002141 -0.001154 0.000574 Rot= 1.000000 0.000019 -0.000006 -0.000080 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 3.77D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1691 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2803 112. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152333 A.U. after 8 cycles NFock= 8 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 0.000016265 -0.000015717 -0.000007588 2 9 0.000000433 0.000009312 0.000010136 3 9 0.000010194 0.000006894 0.000008909 4 8 -0.000003076 0.000006679 -0.000011016 5 1 -0.000001340 -0.000001357 0.000008890 6 7 -0.000013102 -0.000008773 0.000011010 7 7 -0.000009230 0.000013051 0.000008828 8 7 -0.000018926 0.000006031 -0.000006209 9 7 -0.000000808 -0.000010413 -0.000009966 10 7 -0.000005067 -0.000000764 0.000000968 11 6 0.000013036 -0.000015748 0.000016682 12 6 0.000012640 -0.000003125 -0.000030274 13 6 0.000003284 -0.000003490 -0.000005785 14 6 0.000039602 -0.000014500 -0.000004066 15 6 -0.000013964 0.000012790 -0.000001156 16 6 -0.000008220 -0.000002226 0.000000020 17 6 -0.000000745 -0.000013581 -0.000009087 18 6 0.000002655 0.000010844 0.000003382 19 6 0.000005101 -0.000002131 0.000000035 20 6 -0.000020340 -0.000004802 -0.000009867 21 6 -0.000015615 0.000007195 0.000009563 22 6 -0.000016092 0.000026575 0.000008123 23 6 -0.000012805 0.000011310 0.000014657 24 6 0.000010603 -0.000011491 -0.000009992 25 6 0.000002082 -0.000007033 0.000003697 26 6 -0.000001419 0.000002187 0.000003147 27 6 0.000003034 -0.000006913 -0.000004089 28 6 -0.000007865 0.000006564 0.000008672 29 6 0.000003064 -0.000003737 -0.000005892 30 6 0.000002993 0.000007664 0.000006818 31 6 0.000020888 -0.000002387 -0.000002551 32 1 -0.000003729 0.000000578 0.000003106 33 1 -0.000004977 0.000000837 -0.000004343 34 1 0.000003339 0.000003710 0.000001072 35 1 0.000000138 0.000000253 0.000002401 36 1 0.000004190 -0.000003041 -0.000005398 37 1 0.000001173 0.000000992 -0.000001810 38 1 -0.000000613 0.000000756 0.000000798 39 1 0.000001488 0.000000247 0.000000030 40 1 0.000002756 -0.000000438 0.000001281 41 1 0.000002225 -0.000001979 0.000000244 42 1 -0.000002739 -0.000002676 -0.000002161 43 1 -0.000000511 0.000001854 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039602 RMS 0.000009272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025613 RMS 0.000005112 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.50D-08 DEPred=-4.06D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.40D-03 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00112 0.00518 0.00743 0.01088 0.01231 Eigenvalues --- 0.01250 0.01509 0.01631 0.01757 0.01835 Eigenvalues --- 0.01851 0.01892 0.02070 0.02118 0.02123 Eigenvalues --- 0.02141 0.02182 0.02187 0.02189 0.02201 Eigenvalues --- 0.02223 0.02225 0.02253 0.02258 0.02259 Eigenvalues --- 0.02275 0.02300 0.02338 0.02364 0.02458 Eigenvalues --- 0.02511 0.02545 0.02563 0.03747 0.04256 Eigenvalues --- 0.05313 0.05568 0.06448 0.06789 0.07935 Eigenvalues --- 0.08238 0.08366 0.09237 0.12017 0.12763 Eigenvalues --- 0.15818 0.15945 0.15963 0.16001 0.16002 Eigenvalues --- 0.16002 0.16009 0.16034 0.16078 0.16206 Eigenvalues --- 0.16246 0.18355 0.19994 0.22035 0.22498 Eigenvalues --- 0.22984 0.23118 0.23295 0.23631 0.23786 Eigenvalues --- 0.24000 0.24086 0.24932 0.24961 0.25023 Eigenvalues --- 0.25135 0.25353 0.25828 0.25958 0.26784 Eigenvalues --- 0.28098 0.29002 0.32243 0.33798 0.34865 Eigenvalues --- 0.35034 0.35444 0.35469 0.35716 0.35803 Eigenvalues --- 0.35875 0.35900 0.35949 0.36028 0.36149 Eigenvalues --- 0.36318 0.36413 0.37076 0.38459 0.39442 Eigenvalues --- 0.41027 0.41423 0.42197 0.42353 0.42949 Eigenvalues --- 0.43986 0.45025 0.45333 0.46114 0.46563 Eigenvalues --- 0.47019 0.47186 0.47318 0.47480 0.49213 Eigenvalues --- 0.49527 0.51049 0.52213 0.52524 0.53340 Eigenvalues --- 0.54267 0.54426 0.54863 0.56998 0.58385 Eigenvalues --- 0.60804 0.70548 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.19810519D-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: 1.86462 -0.86462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121245 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33976 0.00001 -0.00005 0.00004 -0.00001 3.33975 R2 3.17934 0.00001 0.00002 0.00002 0.00003 3.17937 R3 2.54470 -0.00001 0.00003 -0.00002 0.00001 2.54471 R4 2.59303 0.00001 -0.00002 0.00002 -0.00000 2.59303 R5 1.82333 -0.00000 0.00002 0.00000 0.00002 1.82334 R6 2.66160 -0.00000 -0.00008 0.00001 -0.00007 2.66153 R7 2.56507 -0.00000 -0.00001 -0.00001 -0.00001 2.56505 R8 2.48910 -0.00003 0.00000 -0.00002 -0.00001 2.48908 R9 2.55378 -0.00001 0.00001 -0.00001 -0.00000 2.55378 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54068 0.00001 0.00001 0.00001 0.00002 2.54070 R12 2.71877 -0.00001 -0.00002 0.00000 -0.00002 2.71875 R13 2.52946 -0.00001 0.00002 -0.00003 -0.00000 2.52946 R14 2.52528 0.00000 -0.00001 0.00000 -0.00000 2.52527 R15 2.18998 0.00000 -0.00000 0.00000 -0.00000 2.18998 R16 2.03565 -0.00000 0.00000 -0.00000 -0.00000 2.03565 R17 2.03328 -0.00000 0.00001 -0.00001 -0.00000 2.03328 R18 2.91960 -0.00001 0.00007 -0.00004 0.00003 2.91963 R19 2.04717 -0.00000 -0.00000 0.00000 0.00000 2.04718 R20 2.05626 -0.00000 0.00001 -0.00000 0.00000 2.05627 R21 2.94590 0.00001 0.00005 0.00003 0.00008 2.94597 R22 2.77888 0.00001 -0.00001 0.00000 -0.00001 2.77887 R23 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R24 2.62757 -0.00000 -0.00003 -0.00001 -0.00004 2.62753 R25 2.61337 -0.00000 0.00000 -0.00000 0.00000 2.61337 R26 2.03940 -0.00000 -0.00000 -0.00001 -0.00001 2.03939 R27 2.63262 0.00001 -0.00003 0.00001 -0.00001 2.63261 R28 2.60767 -0.00000 0.00000 -0.00001 -0.00000 2.60766 R29 2.05111 -0.00000 -0.00000 -0.00000 -0.00000 2.05111 R30 2.57686 -0.00001 0.00002 -0.00001 0.00001 2.57687 R31 2.60686 0.00000 0.00001 -0.00000 0.00001 2.60687 R32 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R33 2.64387 -0.00001 0.00002 -0.00002 0.00000 2.64387 R34 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R35 2.77395 0.00001 0.00001 0.00001 0.00002 2.77397 R36 2.64027 0.00000 0.00000 -0.00000 0.00000 2.64027 R37 2.64175 0.00000 0.00000 0.00001 0.00001 2.64175 R38 2.61203 -0.00000 -0.00000 -0.00000 -0.00001 2.61202 R39 2.04152 -0.00000 -0.00001 0.00000 -0.00001 2.04151 R40 2.64078 0.00000 -0.00000 0.00001 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R42 2.64187 0.00000 -0.00001 0.00000 -0.00001 2.64187 R43 2.69862 -0.00001 0.00001 -0.00001 -0.00000 2.69861 R44 2.61055 -0.00000 0.00000 -0.00001 -0.00000 2.61055 R45 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55301 -0.00000 0.00002 -0.00002 0.00000 1.55301 A2 1.90464 0.00000 -0.00001 0.00003 0.00002 1.90465 A3 1.78870 -0.00001 0.00001 -0.00002 -0.00001 1.78869 A4 1.78480 -0.00002 -0.00001 -0.00001 -0.00001 1.78478 A5 1.91564 0.00000 0.00001 -0.00001 -0.00000 1.91564 A6 2.10574 -0.00001 0.00001 -0.00002 -0.00001 2.10573 A7 2.25441 0.00001 -0.00005 0.00005 0.00000 2.25441 A8 1.95768 0.00000 0.00001 -0.00000 0.00001 1.95768 A9 2.01077 0.00002 0.00000 0.00002 0.00002 2.01079 A10 2.15069 -0.00001 0.00000 -0.00000 0.00000 2.15069 A11 2.12170 -0.00001 -0.00000 -0.00001 -0.00002 2.12169 A12 1.92474 0.00000 -0.00001 0.00001 0.00000 1.92474 A13 2.21923 -0.00000 -0.00001 -0.00001 -0.00002 2.21921 A14 2.13922 0.00000 0.00002 -0.00000 0.00002 2.13923 A15 1.93186 -0.00000 0.00002 0.00000 0.00002 1.93188 A16 1.87836 0.00000 0.00002 -0.00002 -0.00000 1.87836 A17 1.91777 0.00000 -0.00001 0.00003 0.00002 1.91779 A18 1.92745 -0.00000 -0.00003 -0.00002 -0.00005 1.92740 A19 1.88723 0.00000 -0.00003 0.00002 -0.00001 1.88722 A20 1.92146 -0.00000 0.00004 -0.00001 0.00003 1.92149 A21 1.83218 -0.00001 -0.00001 0.00005 0.00003 1.83221 A22 1.94893 0.00000 -0.00003 0.00004 0.00001 1.94894 A23 1.95828 -0.00000 0.00006 -0.00000 0.00006 1.95834 A24 1.91837 0.00000 -0.00007 -0.00002 -0.00009 1.91828 A25 1.95831 0.00001 -0.00013 0.00007 -0.00005 1.95825 A26 1.84978 -0.00001 0.00017 -0.00014 0.00003 1.84981 A27 2.09280 -0.00000 -0.00006 0.00003 -0.00003 2.09277 A28 2.12059 -0.00000 0.00003 -0.00005 -0.00002 2.12057 A29 2.06641 0.00000 0.00004 0.00001 0.00005 2.06646 A30 2.06925 -0.00000 -0.00002 -0.00001 -0.00003 2.06922 A31 2.13820 -0.00000 0.00001 -0.00002 -0.00000 2.13820 A32 2.07386 0.00001 0.00001 0.00002 0.00003 2.07390 A33 2.06353 0.00000 -0.00001 0.00001 0.00000 2.06353 A34 2.08924 -0.00000 -0.00002 -0.00001 -0.00002 2.08922 A35 2.12910 -0.00000 0.00003 -0.00001 0.00002 2.12912 A36 2.07440 0.00000 -0.00002 0.00001 -0.00002 2.07439 A37 2.06213 -0.00000 0.00004 -0.00001 0.00003 2.06216 A38 2.14531 -0.00000 -0.00001 0.00000 -0.00001 2.14530 A39 2.07940 -0.00000 0.00003 -0.00001 0.00003 2.07943 A40 2.04366 -0.00000 0.00004 -0.00003 0.00002 2.04367 A41 2.09589 -0.00000 -0.00001 0.00002 0.00002 2.09590 A42 2.14252 0.00000 -0.00004 0.00000 -0.00003 2.14248 A43 2.22754 -0.00000 -0.00001 -0.00003 -0.00003 2.22751 A44 2.04300 -0.00000 0.00002 -0.00002 -0.00000 2.04300 A45 2.01254 0.00001 -0.00001 0.00004 0.00003 2.01257 A46 1.96765 -0.00000 -0.00001 0.00001 0.00000 1.96766 A47 2.19293 -0.00001 0.00002 -0.00005 -0.00003 2.19290 A48 2.12133 0.00001 -0.00001 0.00003 0.00002 2.12135 A49 1.95075 -0.00000 -0.00002 0.00001 -0.00001 1.95074 A50 2.10104 -0.00000 -0.00005 -0.00000 -0.00005 2.10099 A51 2.23136 0.00000 0.00007 -0.00000 0.00007 2.23143 A52 1.99565 0.00000 -0.00000 0.00001 0.00000 1.99566 A53 2.09808 -0.00000 -0.00003 -0.00000 -0.00003 2.09805 A54 2.18940 -0.00000 0.00004 -0.00001 0.00003 2.18943 A55 2.12124 0.00001 0.00003 0.00000 0.00003 2.12128 A56 2.07964 -0.00000 -0.00001 -0.00000 -0.00001 2.07963 A57 2.08230 -0.00000 -0.00002 -0.00000 -0.00002 2.08228 A58 2.10419 0.00000 0.00001 0.00000 0.00002 2.10420 A59 2.10672 0.00000 0.00001 0.00000 0.00001 2.10674 A60 2.07226 -0.00000 -0.00003 -0.00000 -0.00003 2.07223 A61 2.08895 0.00000 0.00000 0.00000 0.00001 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A63 2.09374 -0.00000 -0.00000 -0.00000 -0.00001 2.09374 A64 2.09771 -0.00000 -0.00001 -0.00000 -0.00002 2.09769 A65 2.09176 0.00000 0.00001 -0.00000 0.00001 2.09176 A66 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A67 2.08850 0.00000 0.00001 0.00000 0.00001 2.08851 A68 2.09320 -0.00000 -0.00001 -0.00000 -0.00001 2.09319 A69 2.10149 -0.00000 -0.00000 0.00000 -0.00000 2.10149 A70 2.10473 0.00000 0.00001 0.00000 0.00001 2.10473 A71 2.07828 -0.00000 -0.00000 -0.00001 -0.00001 2.07827 A72 2.10018 0.00000 -0.00001 0.00001 -0.00000 2.10018 A73 3.14130 -0.00000 -0.00001 -0.00000 -0.00001 3.14129 A74 3.14152 -0.00001 0.00000 -0.00005 -0.00005 3.14148 D1 -0.00492 0.00001 -0.00006 0.00021 0.00014 -0.00478 D2 3.08285 0.00000 -0.00001 0.00007 0.00006 3.08292 D3 0.00058 -0.00001 0.00010 -0.00022 -0.00011 0.00047 D4 3.13473 -0.00000 0.00023 -0.00005 0.00018 3.13491 D5 -2.84973 -0.00000 -0.00042 -0.00031 -0.00073 -2.85046 D6 -0.77182 0.00000 -0.00053 -0.00027 -0.00081 -0.77262 D7 1.30209 -0.00001 -0.00030 -0.00042 -0.00072 1.30138 D8 0.00367 -0.00001 0.00005 -0.00018 -0.00013 0.00354 D9 3.13758 0.00000 -0.00002 0.00003 0.00001 3.13759 D10 -0.01207 0.00000 -0.00005 0.00011 0.00007 -0.01200 D11 3.13252 0.00000 0.00001 0.00004 0.00005 3.13257 D12 -0.01326 -0.00000 0.00000 -0.00009 -0.00009 -0.01335 D13 -3.03597 -0.00001 0.00024 -0.00025 -0.00001 -3.03598 D14 0.00593 0.00001 -0.00003 0.00017 0.00014 0.00607 D15 -3.12812 -0.00000 0.00004 -0.00004 -0.00000 -3.12812 D16 0.01678 -0.00000 0.00003 -0.00002 0.00001 0.01679 D17 -3.12764 0.00000 -0.00002 0.00005 0.00003 -3.12762 D18 3.02638 0.00000 -0.00023 0.00016 -0.00007 3.02631 D19 -0.11804 0.00000 -0.00028 0.00022 -0.00006 -0.11810 D20 1.75236 0.00000 -0.00015 0.00011 -0.00004 1.75233 D21 -0.35540 0.00000 -0.00014 0.00015 0.00001 -0.35538 D22 -2.44764 0.00000 -0.00018 0.00015 -0.00003 -2.44768 D23 -1.24475 -0.00000 0.00014 -0.00008 0.00006 -1.24470 D24 2.93067 -0.00000 0.00015 -0.00004 0.00011 2.93078 D25 0.83843 -0.00000 0.00010 -0.00004 0.00006 0.83849 D26 0.00805 -0.00000 0.00000 -0.00013 -0.00013 0.00792 D27 -3.08223 0.00000 -0.00005 -0.00000 -0.00005 -3.08228 D28 -0.00773 -0.00000 0.00008 -0.00004 0.00004 -0.00769 D29 -3.13915 0.00000 -0.00005 0.00003 -0.00002 -3.13918 D30 1.21210 0.00000 -0.00004 0.00012 0.00007 1.21217 D31 -0.88620 -0.00000 0.00004 0.00005 0.00008 -0.88612 D32 -2.93975 0.00000 -0.00005 0.00018 0.00014 -2.93961 D33 -2.99275 -0.00000 -0.00003 0.00008 0.00005 -2.99270 D34 1.19214 -0.00000 0.00005 0.00001 0.00006 1.19220 D35 -0.86141 0.00000 -0.00003 0.00014 0.00011 -0.86129 D36 -0.88939 -0.00000 -0.00002 0.00007 0.00005 -0.88934 D37 -2.98769 -0.00000 0.00006 -0.00000 0.00006 -2.98763 D38 1.24196 0.00000 -0.00002 0.00013 0.00011 1.24207 D39 -0.06822 -0.00000 -0.00007 0.00012 0.00005 -0.06817 D40 -3.12009 -0.00000 -0.00007 0.00021 0.00014 -3.11995 D41 1.95779 -0.00001 -0.00014 0.00019 0.00005 1.95784 D42 -1.09408 -0.00000 -0.00015 0.00029 0.00014 -1.09394 D43 -2.20556 0.00000 -0.00023 0.00019 -0.00005 -2.20561 D44 1.02575 0.00001 -0.00024 0.00028 0.00004 1.02579 D45 0.09497 0.00000 0.00020 0.00003 0.00024 0.09521 D46 -3.03071 0.00000 0.00014 0.00009 0.00024 -3.03047 D47 -1.96288 0.00000 0.00026 -0.00007 0.00019 -1.96269 D48 1.19462 0.00000 0.00020 -0.00001 0.00019 1.19481 D49 2.22636 -0.00000 0.00031 -0.00000 0.00031 2.22667 D50 -0.89932 -0.00000 0.00025 0.00006 0.00031 -0.89901 D51 -3.08378 0.00000 0.00004 0.00009 0.00013 -3.08365 D52 -0.00860 0.00000 0.00005 0.00005 0.00010 -0.00850 D53 -0.02914 0.00000 0.00004 -0.00000 0.00004 -0.02910 D54 3.04603 -0.00000 0.00005 -0.00004 0.00001 3.04605 D55 0.04695 -0.00000 -0.00013 -0.00005 -0.00018 0.04676 D56 3.13746 -0.00000 -0.00013 -0.00011 -0.00024 3.13722 D57 -3.00624 0.00000 -0.00013 0.00004 -0.00009 -3.00633 D58 0.08427 -0.00000 -0.00013 -0.00001 -0.00014 0.08413 D59 3.13714 0.00000 -0.00001 0.00008 0.00007 3.13721 D60 -0.05977 0.00000 0.00009 -0.00001 0.00008 -0.05969 D61 0.05947 0.00000 -0.00002 0.00012 0.00010 0.05957 D62 -3.13743 0.00000 0.00007 0.00003 0.00011 -3.13733 D63 -3.10116 -0.00000 -0.00004 -0.00005 -0.00009 -3.10126 D64 0.09438 -0.00000 -0.00011 -0.00004 -0.00014 0.09424 D65 0.09654 -0.00000 -0.00014 0.00004 -0.00010 0.09644 D66 -2.99111 0.00000 -0.00020 0.00005 -0.00015 -2.99126 D67 -0.04183 -0.00000 0.00005 -0.00005 0.00000 -0.04183 D68 3.04310 -0.00000 0.00012 -0.00007 0.00005 3.04315 D69 3.04101 -0.00000 0.00009 -0.00002 0.00007 3.04108 D70 -0.04802 0.00000 0.00008 0.00004 0.00012 -0.04790 D71 0.09047 0.00001 -0.00006 0.00025 0.00019 0.09066 D72 -3.10937 0.00000 0.00000 0.00011 0.00011 -3.10926 D73 -3.06680 0.00001 0.00000 0.00019 0.00019 -3.06661 D74 0.01655 0.00000 0.00006 0.00005 0.00011 0.01665 D75 0.00391 0.00000 -0.00013 0.00020 0.00007 0.00398 D76 3.13471 0.00000 0.00001 0.00012 0.00013 3.13485 D77 -3.12955 -0.00000 -0.00027 0.00001 -0.00026 -3.12981 D78 0.00126 -0.00000 -0.00013 -0.00006 -0.00019 0.00107 D79 -3.07647 -0.00000 -0.00217 -0.00007 -0.00224 -3.07871 D80 0.06583 -0.00000 -0.00212 -0.00006 -0.00218 0.06365 D81 0.07649 -0.00000 -0.00232 0.00001 -0.00231 0.07418 D82 -3.06439 -0.00000 -0.00227 0.00002 -0.00225 -3.06664 D83 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D84 0.00875 -0.00000 -0.00017 0.00000 -0.00017 0.00859 D85 0.00252 -0.00000 -0.00006 -0.00000 -0.00006 0.00246 D86 -3.13355 -0.00000 -0.00023 -0.00000 -0.00023 -3.13378 D87 3.13858 -0.00000 -0.00001 -0.00000 -0.00001 3.13857 D88 -0.00158 -0.00000 -0.00001 -0.00001 -0.00002 -0.00160 D89 -0.00232 0.00000 0.00005 0.00001 0.00005 -0.00227 D90 3.14071 0.00000 0.00004 0.00000 0.00004 3.14075 D91 -0.00086 -0.00000 0.00003 0.00000 0.00003 -0.00083 D92 -3.14075 -0.00000 -0.00003 -0.00000 -0.00003 -3.14079 D93 3.13531 0.00000 0.00020 -0.00000 0.00019 3.13550 D94 -0.00458 0.00000 0.00014 -0.00000 0.00013 -0.00445 D95 -0.00102 0.00000 0.00001 0.00000 0.00001 -0.00101 D96 3.14115 0.00000 -0.00002 0.00000 -0.00002 3.14114 D97 3.13888 0.00000 0.00007 0.00000 0.00007 3.13896 D98 -0.00213 0.00000 0.00004 0.00000 0.00004 -0.00209 D99 0.00121 -0.00000 -0.00001 -0.00000 -0.00002 0.00119 D100 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14096 -0.00000 0.00001 -0.00000 0.00001 -3.14095 D102 -0.00020 -0.00000 0.00003 0.00000 0.00003 -0.00017 D103 0.00047 0.00000 -0.00001 -0.00000 -0.00002 0.00046 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14028 -0.00000 -0.00003 -0.00000 -0.00003 -3.14031 D106 -0.00014 -0.00000 -0.00002 0.00000 -0.00002 -0.00016 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.007144 0.000006 NO RMS Displacement 0.001212 0.000004 NO Predicted change in Energy=-3.099067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232846 5.337724 7.762725 2 9 0 -0.206216 7.359791 1.444921 3 9 0 3.021258 10.099776 4.842969 4 8 0 2.777066 5.894621 5.090879 5 1 0 1.832432 5.707367 5.031039 6 7 0 4.857874 6.236777 1.510573 7 7 0 4.811797 8.239322 2.553330 8 7 0 4.709543 7.232399 3.448839 9 7 0 1.913177 7.710914 8.767513 10 7 0 -0.150709 9.183948 15.914508 11 6 0 4.902309 7.589778 1.411267 12 6 0 4.726518 6.050654 2.807888 13 6 0 4.457807 7.509127 4.838050 14 6 0 2.966892 7.287512 5.177304 15 6 0 2.070805 8.054833 4.158213 16 6 0 1.280976 7.344965 3.254822 17 6 0 0.550368 8.052225 2.317535 18 6 0 0.527767 9.445009 2.297196 19 6 0 1.346053 10.137051 3.166480 20 6 0 2.114440 9.440499 4.051838 21 6 0 2.614559 7.815140 6.503911 22 6 0 2.245689 7.099552 7.624121 23 6 0 1.782588 5.497931 9.375872 24 6 0 1.658770 6.840601 9.749131 25 6 0 1.273318 7.321754 11.081311 26 6 0 1.073315 6.440630 12.147006 27 6 0 0.706874 6.915512 13.392296 28 6 0 0.536128 8.288809 13.586591 29 6 0 0.735996 9.178891 12.527227 30 6 0 1.101879 8.693894 11.286544 31 6 0 0.157037 8.783135 14.871599 32 1 0 5.010729 8.109574 0.474006 33 1 0 4.644196 5.110362 3.324393 34 1 0 1.265146 6.266411 3.221031 35 1 0 -0.173572 9.936131 1.630102 36 1 0 2.629259 8.888801 6.625639 37 1 0 1.619637 4.624695 9.985285 38 1 0 1.206602 5.376650 12.015573 39 1 0 0.553909 6.231456 14.213783 40 1 0 0.603220 10.239499 12.682136 41 1 0 1.258164 9.371532 10.460619 42 1 0 4.738858 8.538783 5.023516 43 1 0 5.049696 6.841969 5.461422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067703 0.000000 3 F 5.641251 5.428704 0.000000 4 O 2.782996 4.933528 4.219529 0.000000 5 H 2.785512 4.443741 4.554331 0.964871 0.000000 6 N 6.840210 5.187531 5.422249 4.155169 4.671965 7 N 6.496773 5.213693 3.451052 4.009603 4.628872 8 N 5.322916 5.310047 3.607735 2.867127 3.620338 9 N 2.596886 7.631216 4.726156 4.190806 4.240513 10 N 9.323429 14.584223 11.553315 11.685139 11.596092 11 C 7.248365 5.113810 4.649195 4.574906 5.105914 12 C 5.592591 5.282365 4.841989 3.006120 3.665512 13 C 4.268391 5.769638 2.962289 2.344236 3.190011 14 C 3.320377 4.899440 2.832590 1.408421 1.950705 15 C 4.516797 3.609689 2.356702 2.456662 2.515799 16 C 5.025561 2.342584 3.624883 2.777208 2.478059 17 C 6.312634 1.346602 4.083574 4.159914 3.808563 18 C 7.046211 2.369226 3.623145 5.046708 4.811030 19 C 6.704134 3.617523 2.370298 4.873328 4.830656 20 C 5.533305 4.063349 1.372171 3.753923 3.869707 21 C 2.804979 5.810119 2.853716 2.389867 2.687709 22 C 1.767318 6.652975 4.163852 2.855089 2.972042 23 C 1.682451 8.385811 6.577119 4.416730 4.350163 24 C 2.556171 8.526877 6.045579 4.883111 4.855385 25 C 3.983727 9.749383 7.049087 6.339025 6.286863 26 C 4.667208 10.817424 8.398381 7.279410 7.193811 27 C 6.042357 11.990450 9.412062 8.616347 8.522741 28 C 6.745752 12.199766 9.268571 9.106649 9.030045 29 C 6.300445 11.270066 8.069590 8.381627 8.333456 30 C 4.996025 10.017408 6.868783 7.002031 6.970250 31 C 8.167982 13.506796 10.512409 10.529508 10.445282 32 H 8.277996 5.359231 5.196800 5.586662 6.052992 33 H 5.056194 5.667349 5.462074 2.687325 3.342914 34 H 4.735598 2.552440 4.517665 2.433200 1.977492 35 H 8.034007 2.583193 4.533898 6.084164 5.785574 36 H 3.749701 6.100624 2.190442 3.367855 3.646807 37 H 2.413340 9.151629 7.640974 5.187250 5.075630 38 H 4.375089 10.847469 8.777651 7.119412 7.020310 39 H 6.725603 12.841135 10.433785 9.395917 9.286123 40 H 7.133280 11.628538 8.204815 9.012811 8.977219 41 H 4.949772 9.352770 5.932692 6.574958 6.575425 42 H 4.902054 6.216922 2.327970 3.293139 4.057620 43 H 3.936165 6.635136 3.887203 2.489904 3.438508 6 7 8 9 10 6 N 0.000000 7 N 2.258241 0.000000 8 N 2.184065 1.351401 0.000000 9 N 7.969159 6.877302 6.028012 0.000000 10 N 15.532065 14.284252 13.521224 7.583468 0.000000 11 C 1.357368 1.316969 2.077637 7.941280 15.440802 12 C 1.317165 2.205072 1.344481 6.796211 14.331377 13 C 3.584833 2.424549 1.438700 4.685780 12.113272 14 C 4.257320 3.345872 2.455089 3.765526 11.340346 15 C 4.252420 3.181622 2.853514 4.624800 12.017508 16 C 4.130942 3.709267 3.435896 5.560877 12.872421 17 C 4.743591 4.272047 4.387562 6.601209 13.661990 18 C 5.446224 4.457824 4.869206 6.840427 13.636703 19 C 5.503367 3.998588 4.453065 6.130199 12.870933 20 C 4.924256 3.311206 3.460328 5.026884 12.079721 21 C 5.697115 4.540361 3.749935 2.372065 9.903518 22 C 6.703981 5.796284 4.849867 1.338533 8.877947 23 C 8.477393 7.952258 6.834118 2.298792 7.751008 24 C 8.858482 7.979821 7.011020 1.336316 6.839398 25 C 10.277415 9.278428 8.370799 2.431981 5.371723 26 C 11.291508 10.452280 9.460823 3.706746 4.818516 27 C 12.604238 11.665593 10.723531 4.845251 3.498972 28 C 12.989170 11.832863 11.013965 5.045170 2.586932 29 C 12.124874 10.815432 10.099260 4.204303 3.501420 30 C 10.757069 9.499429 8.751047 2.823114 4.819459 31 C 14.390928 13.179616 12.393932 6.441549 1.158886 32 H 2.145974 2.092844 3.116052 8.862055 16.315754 33 H 2.145789 3.226921 2.126688 6.621850 14.074666 34 H 3.979226 4.113021 3.584536 5.768014 13.101184 35 H 6.246195 5.346533 5.870500 7.762007 14.304215 36 H 6.177690 4.665725 4.142862 2.547119 9.700434 37 H 9.214431 8.859423 7.685882 3.330748 7.686130 38 H 11.154668 10.522660 9.439456 4.061765 5.616005 39 H 13.412520 12.574868 11.582539 5.805021 3.479391 40 H 12.606653 11.149240 10.543165 4.840868 3.482933 41 H 10.143368 8.742735 8.102652 2.460346 5.636046 42 H 4.201686 2.489341 2.046242 4.763124 11.955660 43 H 4.001532 3.235149 2.078132 4.639295 11.907816 11 12 13 14 15 11 C 0.000000 12 C 2.085751 0.000000 13 C 3.456433 2.514141 0.000000 14 C 4.245025 3.200037 1.545003 0.000000 15 C 3.972329 3.590672 2.541210 1.558942 0.000000 16 C 4.070956 3.707661 3.553282 2.557645 1.394223 17 C 4.469292 4.656927 4.681456 3.821342 2.387432 18 C 4.833567 5.423279 5.064463 4.347314 2.788716 19 C 4.713420 5.315522 4.402629 3.845829 2.417525 20 C 4.262628 4.456615 3.136829 2.574626 1.390428 21 C 5.587451 4.608076 2.503258 1.470516 2.419797 22 C 6.774770 5.518224 3.580979 2.557807 3.599398 23 C 8.805874 7.218770 5.638575 4.715204 5.817627 24 C 8.977849 7.629937 5.692121 4.776245 5.736070 25 C 10.332046 9.054823 7.011019 6.142204 7.007331 26 C 11.455908 10.035791 8.125104 7.271835 8.211057 27 C 12.712253 11.354964 9.359327 8.528315 9.403545 28 C 12.953405 11.779183 9.618963 8.810637 9.555328 29 C 11.976978 10.962467 8.704219 7.910473 8.549013 30 C 10.638770 9.592306 7.365392 6.540565 7.222210 31 C 14.322089 13.186346 10.990533 10.203506 10.907318 32 H 1.077219 3.125209 4.439723 5.193656 4.713759 33 H 3.142320 1.075966 2.842529 3.314606 3.998438 34 H 4.272646 3.492612 3.788426 2.786681 2.173902 35 H 5.596233 6.363568 6.134407 5.427738 3.868831 36 H 5.834714 5.198923 2.905609 2.185359 2.663750 37 H 9.647873 7.949912 6.547457 5.658832 6.776738 38 H 11.445850 9.880564 8.163003 7.315185 8.346114 39 H 13.588894 12.146514 10.236075 9.412529 10.331514 40 H 12.350534 11.491248 9.156553 8.403790 8.920978 41 H 9.916915 9.034489 6.731979 5.930961 6.489561 42 H 3.738405 3.331659 1.083319 2.174671 2.846307 43 H 4.121249 2.787807 1.088129 2.148792 3.470329 16 17 18 19 20 16 C 0.000000 17 C 1.382937 0.000000 18 C 2.427871 1.393115 0.000000 19 C 2.794241 2.387535 1.379917 0.000000 20 C 2.391895 2.716879 2.365654 1.363620 0.000000 21 C 3.543457 4.673632 4.970676 4.258969 2.984053 22 C 4.481258 5.651687 6.068654 5.468666 4.272993 23 C 6.413298 7.606767 8.201320 7.763281 6.633197 24 C 6.524811 7.610862 7.974550 7.368559 6.279033 25 C 7.826527 8.823833 9.067786 8.400937 7.389862 26 C 8.940463 9.974428 10.312259 9.715336 8.695683 27 C 10.162795 11.134045 11.381199 10.740306 9.777575 28 C 10.401495 11.271549 11.348450 10.613703 9.732881 29 C 9.467723 10.273347 10.235610 9.429413 8.590737 30 C 8.146179 9.008831 9.038924 8.250924 7.343273 31 C 11.759297 12.581473 12.597267 11.843000 11.015025 32 H 4.714724 4.826666 5.020393 4.978948 4.791736 33 H 4.038507 5.140793 6.065417 6.014174 5.067439 34 H 1.079198 2.125169 3.391265 3.871869 3.389155 35 H 3.386675 2.132077 1.085399 2.170274 3.368301 36 H 3.945086 4.856069 4.843661 3.894935 2.682137 37 H 7.267303 8.466741 9.139711 8.772515 7.657846 38 H 8.979451 10.081731 10.557425 10.049244 8.986663 39 H 11.039355 12.034780 12.342312 11.744108 10.770253 40 H 9.884935 10.593013 10.415560 9.545156 8.797968 41 H 7.485386 8.279575 8.196362 7.334726 6.466099 42 H 4.063303 5.010242 5.097779 4.184993 2.940208 43 H 4.396059 5.620739 6.102129 5.462718 4.165935 21 22 23 24 25 21 C 0.000000 22 C 1.379494 0.000000 23 C 3.782829 2.418322 0.000000 24 C 3.520612 2.219729 1.399076 0.000000 25 C 4.795305 3.598200 2.548374 1.467919 0.000000 26 C 6.009096 4.718594 3.011799 2.500508 1.397171 27 C 7.204058 5.972743 4.392990 3.766214 2.413823 28 C 7.396526 6.315693 5.203155 4.252497 2.784793 29 C 6.455165 5.535637 4.957405 3.746590 2.414197 30 C 5.092542 4.154945 3.785262 2.471530 1.397956 31 C 8.774659 7.728056 6.605906 5.680521 4.212837 32 H 6.495235 7.732382 9.822667 9.943534 11.274034 33 H 4.641615 5.310121 6.705178 7.292719 8.742017 34 H 3.872567 4.587242 6.224176 6.565114 7.930815 35 H 6.002190 7.058844 9.138989 8.880226 9.912307 36 H 1.080639 2.084588 4.447317 3.859168 4.913983 37 H 4.825845 3.477349 1.077256 2.228798 2.931780 38 H 6.189265 4.830418 2.704532 2.735757 2.158871 39 H 8.136121 6.858524 5.045106 4.639493 3.393918 40 H 6.934946 6.175799 5.899556 4.611856 3.394835 41 H 4.462925 3.766008 4.056658 2.659382 2.141746 42 H 2.688471 3.879487 6.076949 5.890857 7.084350 43 H 2.822010 3.550503 5.272888 5.466519 6.787812 26 27 28 29 30 26 C 0.000000 27 C 1.382223 0.000000 28 C 2.403485 1.397444 0.000000 29 C 2.785037 2.423238 1.398015 0.000000 30 C 2.412139 2.784397 2.402996 1.381444 0.000000 31 C 3.708140 2.445133 1.428045 2.447018 3.708546 32 H 12.431715 13.668620 13.856192 12.833430 11.512233 33 H 9.610375 10.960098 11.501803 10.794402 9.422609 34 H 8.929736 10.207234 10.586142 9.765645 8.424478 35 H 11.152512 12.175736 12.090285 10.961207 9.819206 36 H 6.236986 7.305962 7.293562 6.204623 4.908657 37 H 2.875608 4.205793 5.250631 5.289895 4.303456 38 H 1.080321 2.124427 3.376138 3.865269 3.398023 39 H 2.141286 1.079894 2.150904 3.400736 3.864273 40 H 3.865069 3.400583 2.151216 1.080053 2.141316 41 H 3.386481 3.864025 3.386049 2.140243 1.079708 42 H 8.281458 9.430184 9.542100 8.528676 7.244114 43 H 7.789077 9.042360 9.406594 8.602024 7.276464 31 32 33 34 35 31 C 0.000000 32 H 15.208639 0.000000 33 H 12.921371 4.153832 0.000000 34 H 11.970695 4.997278 3.572831 0.000000 35 H 13.295712 5.616924 7.026348 4.250624 0.000000 36 H 8.609234 6.642378 5.406922 4.508779 5.823070 37 H 6.580872 10.682150 7.331530 6.969651 10.061612 38 H 4.567561 12.455843 9.350111 8.839631 11.425925 39 H 2.664825 14.566127 11.686151 11.015792 13.137842 40 H 2.667175 13.152991 11.410736 10.282805 11.083452 41 H 4.584260 10.742752 8.974882 7.877401 8.963630 42 H 10.864507 4.577792 3.827539 4.525406 6.131868 43 H 10.782285 5.146130 2.780250 4.435475 7.178814 36 37 38 39 40 36 H 0.000000 37 H 5.521699 0.000000 38 H 6.588668 2.204110 0.000000 39 H 8.303523 4.647327 2.447209 0.000000 40 H 6.527663 6.311270 4.945268 4.291012 0.000000 41 H 4.101219 4.784252 4.287146 4.943915 2.473350 42 H 2.672025 7.047608 8.447767 10.358502 8.868506 43 H 3.376898 6.094830 7.737792 9.858431 9.135265 41 42 43 41 H 0.000000 42 H 6.509284 0.000000 43 H 6.765085 1.779763 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356036 0.0584675 0.0556979 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6273739560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5921664338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.002045 -0.001087 0.000559 Rot= 1.000000 0.000018 -0.000005 -0.000074 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= 36561243. 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 2006 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3174 986. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152336 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 -0.000000344 -0.000018375 -0.000002088 2 9 0.000004494 0.000008958 0.000010124 3 9 0.000008237 0.000011550 0.000007242 4 8 -0.000007964 -0.000010547 -0.000010353 5 1 0.000005024 0.000000994 0.000002553 6 7 0.000002581 -0.000008690 0.000009927 7 7 0.000008259 0.000005673 0.000005783 8 7 -0.000023752 -0.000003605 -0.000009015 9 7 0.000000913 -0.000011205 -0.000019923 10 7 -0.000004159 0.000000801 0.000003530 11 6 -0.000007709 -0.000003067 0.000007566 12 6 0.000007727 -0.000001023 -0.000020459 13 6 -0.000003905 -0.000007454 -0.000000494 14 6 0.000042825 0.000018862 -0.000010574 15 6 -0.000009151 -0.000011458 0.000007393 16 6 -0.000006315 0.000007215 -0.000000690 17 6 -0.000007382 -0.000020626 -0.000013508 18 6 0.000006765 0.000017211 0.000006778 19 6 0.000008436 -0.000003408 0.000006854 20 6 -0.000025770 0.000007160 -0.000019537 21 6 -0.000017731 0.000002896 0.000008980 22 6 -0.000007133 0.000031595 0.000014440 23 6 0.000001887 0.000012705 0.000008206 24 6 0.000000161 -0.000015148 -0.000000208 25 6 0.000000647 -0.000004618 0.000003497 26 6 0.000001234 -0.000001490 -0.000000622 27 6 0.000001323 -0.000005169 0.000001521 28 6 -0.000005860 0.000004636 0.000007239 29 6 0.000002971 0.000000962 -0.000005211 30 6 0.000002383 0.000005480 0.000005200 31 6 0.000018540 -0.000004991 -0.000005610 32 1 -0.000002942 0.000000031 0.000002302 33 1 -0.000006278 0.000001509 -0.000001598 34 1 0.000002645 0.000001477 0.000005652 35 1 -0.000002117 -0.000001227 0.000002737 36 1 0.000003059 -0.000004255 -0.000003539 37 1 0.000000777 0.000000816 -0.000001043 38 1 -0.000000038 0.000001831 0.000001339 39 1 0.000001751 0.000000323 -0.000001153 40 1 0.000002972 -0.000001520 0.000000555 41 1 0.000001762 -0.000001555 0.000001013 42 1 0.000000969 -0.000006760 -0.000002327 43 1 0.000000207 0.000003506 -0.000002477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042825 RMS 0.000009364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017358 RMS 0.000005246 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.65D-08 DEPred=-3.10D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.82D-03 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00522 0.00681 0.01070 0.01234 Eigenvalues --- 0.01262 0.01514 0.01628 0.01711 0.01838 Eigenvalues --- 0.01857 0.01907 0.02071 0.02118 0.02123 Eigenvalues --- 0.02157 0.02182 0.02188 0.02198 0.02221 Eigenvalues --- 0.02224 0.02226 0.02240 0.02253 0.02258 Eigenvalues --- 0.02286 0.02317 0.02325 0.02374 0.02447 Eigenvalues --- 0.02512 0.02548 0.02565 0.03840 0.04989 Eigenvalues --- 0.05334 0.05591 0.06394 0.06639 0.07852 Eigenvalues --- 0.08233 0.08307 0.09314 0.12006 0.12772 Eigenvalues --- 0.15804 0.15922 0.15971 0.16001 0.16002 Eigenvalues --- 0.16003 0.16009 0.16028 0.16089 0.16172 Eigenvalues --- 0.16300 0.18424 0.20415 0.22033 0.22439 Eigenvalues --- 0.22994 0.23175 0.23627 0.23654 0.23828 Eigenvalues --- 0.23983 0.24319 0.24887 0.24984 0.25023 Eigenvalues --- 0.25148 0.25416 0.25829 0.25894 0.26754 Eigenvalues --- 0.28092 0.28716 0.32396 0.33402 0.34816 Eigenvalues --- 0.34925 0.35452 0.35462 0.35732 0.35806 Eigenvalues --- 0.35877 0.35920 0.35951 0.36034 0.36120 Eigenvalues --- 0.36319 0.36410 0.36779 0.38409 0.39879 Eigenvalues --- 0.41030 0.41375 0.42209 0.42941 0.43287 Eigenvalues --- 0.43888 0.45198 0.45492 0.46128 0.46624 Eigenvalues --- 0.47185 0.47231 0.47455 0.47717 0.49194 Eigenvalues --- 0.49791 0.51097 0.52236 0.52485 0.53491 Eigenvalues --- 0.54317 0.54711 0.55020 0.57002 0.59774 Eigenvalues --- 0.61147 0.67129 1.28959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.74169310D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38118 -0.26239 -0.11879 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055950 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33975 0.00002 -0.00001 0.00004 0.00003 3.33978 R2 3.17937 0.00000 0.00002 0.00002 0.00004 3.17941 R3 2.54471 -0.00001 0.00001 -0.00002 -0.00001 2.54470 R4 2.59303 0.00001 -0.00000 0.00001 0.00001 2.59304 R5 1.82334 -0.00001 0.00001 -0.00000 0.00001 1.82335 R6 2.66153 0.00001 -0.00004 0.00001 -0.00003 2.66150 R7 2.56505 0.00000 -0.00000 0.00000 -0.00000 2.56505 R8 2.48908 -0.00002 -0.00001 -0.00002 -0.00002 2.48906 R9 2.55378 -0.00001 -0.00000 -0.00001 -0.00001 2.55377 R10 2.48871 -0.00000 0.00000 -0.00000 0.00000 2.48871 R11 2.54070 0.00001 0.00001 0.00001 0.00001 2.54072 R12 2.71875 -0.00000 -0.00001 0.00000 -0.00001 2.71874 R13 2.52946 -0.00002 0.00000 -0.00003 -0.00002 2.52944 R14 2.52527 0.00001 -0.00000 0.00002 0.00001 2.52528 R15 2.18998 0.00000 -0.00000 0.00000 0.00000 2.18998 R16 2.03565 -0.00000 0.00000 -0.00000 -0.00000 2.03565 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91963 -0.00001 0.00002 -0.00004 -0.00001 2.91962 R19 2.04718 -0.00001 0.00000 -0.00001 -0.00001 2.04716 R20 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94597 0.00000 0.00004 0.00003 0.00006 2.94604 R22 2.77887 0.00001 -0.00000 0.00002 0.00002 2.77889 R23 2.63470 -0.00001 -0.00000 -0.00001 -0.00001 2.63469 R24 2.62753 0.00001 -0.00002 0.00002 0.00000 2.62753 R25 2.61337 -0.00000 0.00000 -0.00001 -0.00001 2.61337 R26 2.03939 -0.00000 -0.00000 -0.00000 -0.00000 2.03939 R27 2.63261 0.00001 -0.00001 0.00002 0.00001 2.63262 R28 2.60766 -0.00000 -0.00000 -0.00001 -0.00001 2.60765 R29 2.05111 -0.00000 -0.00000 -0.00000 -0.00000 2.05110 R30 2.57687 -0.00001 0.00001 -0.00002 -0.00001 2.57686 R31 2.60687 0.00001 0.00000 0.00002 0.00002 2.60688 R32 2.04211 -0.00000 -0.00000 -0.00001 -0.00001 2.04210 R33 2.64387 -0.00001 0.00000 -0.00003 -0.00002 2.64385 R34 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03571 R35 2.77397 0.00000 0.00001 0.00001 0.00002 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64175 0.00000 0.00000 0.00001 0.00001 2.64176 R38 2.61202 -0.00000 -0.00000 -0.00000 -0.00001 2.61202 R39 2.04151 -0.00000 -0.00000 -0.00000 -0.00001 2.04151 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R42 2.64187 0.00000 -0.00000 0.00000 0.00000 2.64187 R43 2.69861 -0.00001 0.00000 -0.00001 -0.00001 2.69861 R44 2.61055 -0.00000 0.00000 -0.00001 -0.00001 2.61055 R45 2.04100 -0.00000 0.00000 -0.00000 0.00000 2.04101 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55301 -0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90465 0.00000 0.00000 0.00001 0.00001 1.90467 A3 1.78869 -0.00000 -0.00000 -0.00001 -0.00001 1.78868 A4 1.78478 -0.00001 -0.00001 -0.00002 -0.00002 1.78476 A5 1.91564 0.00000 0.00000 0.00001 0.00001 1.91565 A6 2.10573 -0.00001 -0.00000 -0.00002 -0.00002 2.10571 A7 2.25441 0.00001 -0.00000 0.00003 0.00003 2.25444 A8 1.95768 0.00001 0.00000 0.00002 0.00002 1.95771 A9 2.01079 0.00001 0.00001 0.00002 0.00002 2.01081 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15068 A11 2.12169 -0.00001 -0.00001 -0.00002 -0.00002 2.12166 A12 1.92474 0.00000 -0.00000 0.00001 0.00001 1.92475 A13 2.21921 -0.00000 -0.00001 0.00000 -0.00001 2.21920 A14 2.13923 -0.00000 0.00001 -0.00001 0.00000 2.13924 A15 1.93188 -0.00000 0.00001 -0.00000 0.00001 1.93189 A16 1.87836 0.00000 0.00000 -0.00000 -0.00000 1.87836 A17 1.91779 0.00000 0.00001 -0.00001 -0.00000 1.91779 A18 1.92740 0.00000 -0.00002 0.00002 -0.00000 1.92740 A19 1.88722 0.00000 -0.00001 0.00000 -0.00001 1.88721 A20 1.92149 -0.00000 0.00002 -0.00001 0.00000 1.92150 A21 1.83221 -0.00001 0.00001 -0.00004 -0.00003 1.83218 A22 1.94894 0.00000 0.00000 -0.00006 -0.00006 1.94888 A23 1.95834 0.00000 0.00003 0.00002 0.00006 1.95839 A24 1.91828 0.00001 -0.00004 0.00006 0.00002 1.91831 A25 1.95825 0.00002 -0.00004 0.00012 0.00008 1.95833 A26 1.84981 -0.00002 0.00003 -0.00010 -0.00006 1.84974 A27 2.09277 -0.00001 -0.00002 -0.00005 -0.00007 2.09270 A28 2.12057 0.00001 -0.00000 0.00005 0.00004 2.12061 A29 2.06646 -0.00000 0.00002 0.00000 0.00002 2.06648 A30 2.06922 0.00000 -0.00001 0.00001 -0.00001 2.06922 A31 2.13820 -0.00001 -0.00000 -0.00004 -0.00004 2.13816 A32 2.07390 0.00001 0.00001 0.00003 0.00004 2.07394 A33 2.06353 0.00000 0.00000 0.00001 0.00001 2.06354 A34 2.08922 0.00000 -0.00001 -0.00000 -0.00001 2.08921 A35 2.12912 -0.00000 0.00001 -0.00001 -0.00000 2.12912 A36 2.07439 0.00000 -0.00001 0.00000 -0.00000 2.07438 A37 2.06216 -0.00000 0.00002 -0.00001 0.00000 2.06216 A38 2.14530 0.00000 -0.00001 0.00000 -0.00000 2.14530 A39 2.07943 -0.00000 0.00001 0.00001 0.00002 2.07945 A40 2.04367 0.00000 0.00001 0.00002 0.00004 2.04371 A41 2.09590 -0.00001 0.00001 -0.00002 -0.00001 2.09589 A42 2.14248 0.00000 -0.00002 -0.00001 -0.00002 2.14246 A43 2.22751 0.00001 -0.00001 0.00003 0.00002 2.22753 A44 2.04300 -0.00001 0.00000 -0.00003 -0.00003 2.04297 A45 2.01257 0.00000 0.00001 0.00000 0.00001 2.01259 A46 1.96766 -0.00001 -0.00000 -0.00002 -0.00002 1.96764 A47 2.19290 -0.00000 -0.00001 -0.00000 -0.00001 2.19289 A48 2.12135 0.00001 0.00001 0.00002 0.00003 2.12137 A49 1.95074 0.00000 -0.00001 -0.00000 -0.00001 1.95073 A50 2.10099 -0.00000 -0.00003 0.00000 -0.00003 2.10096 A51 2.23143 -0.00000 0.00004 -0.00000 0.00003 2.23146 A52 1.99566 -0.00000 0.00000 0.00000 0.00000 1.99566 A53 2.09805 0.00000 -0.00002 0.00000 -0.00001 2.09803 A54 2.18943 -0.00000 0.00002 -0.00000 0.00001 2.18944 A55 2.12128 0.00000 0.00002 0.00001 0.00002 2.12130 A56 2.07963 -0.00000 -0.00000 -0.00000 -0.00001 2.07963 A57 2.08228 -0.00000 -0.00001 -0.00000 -0.00001 2.08226 A58 2.10420 0.00000 0.00001 0.00000 0.00001 2.10421 A59 2.10674 0.00000 0.00001 0.00000 0.00001 2.10675 A60 2.07223 -0.00000 -0.00001 -0.00000 -0.00002 2.07221 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A63 2.09374 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A64 2.09769 -0.00000 -0.00001 -0.00000 -0.00001 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09177 A66 2.09373 0.00000 0.00000 0.00001 0.00001 2.09374 A67 2.08851 -0.00000 0.00001 0.00000 0.00001 2.08851 A68 2.09319 0.00000 -0.00000 -0.00000 -0.00001 2.09318 A69 2.10149 -0.00000 -0.00000 -0.00000 -0.00000 2.10149 A70 2.10473 0.00000 0.00000 0.00000 0.00001 2.10474 A71 2.07827 -0.00000 -0.00000 -0.00001 -0.00001 2.07826 A72 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10019 A73 3.14129 0.00000 -0.00001 0.00000 -0.00001 3.14128 A74 3.14148 -0.00001 -0.00002 -0.00010 -0.00012 3.14136 D1 -0.00478 -0.00000 0.00005 -0.00012 -0.00007 -0.00485 D2 3.08292 -0.00000 0.00002 -0.00015 -0.00013 3.08279 D3 0.00047 0.00000 -0.00003 0.00012 0.00009 0.00056 D4 3.13491 0.00000 0.00010 0.00003 0.00014 3.13505 D5 -2.85046 0.00000 -0.00034 -0.00013 -0.00047 -2.85093 D6 -0.77262 0.00001 -0.00038 -0.00012 -0.00050 -0.77312 D7 1.30138 -0.00001 -0.00031 -0.00026 -0.00058 1.30080 D8 0.00354 0.00000 -0.00004 0.00011 0.00007 0.00361 D9 3.13759 0.00000 0.00000 0.00001 0.00001 3.13760 D10 -0.01200 -0.00000 0.00002 -0.00004 -0.00002 -0.01202 D11 3.13257 -0.00000 0.00002 -0.00006 -0.00004 3.13252 D12 -0.01335 0.00000 -0.00003 0.00010 0.00007 -0.01328 D13 -3.03598 -0.00000 0.00003 -0.00010 -0.00007 -3.03605 D14 0.00607 -0.00000 0.00005 -0.00013 -0.00008 0.00598 D15 -3.12812 -0.00000 0.00000 -0.00003 -0.00003 -3.12815 D16 0.01679 -0.00000 0.00001 -0.00004 -0.00003 0.01676 D17 -3.12762 0.00000 0.00001 -0.00002 -0.00001 -3.12762 D18 3.02631 0.00000 -0.00006 0.00018 0.00012 3.02642 D19 -0.11810 0.00000 -0.00006 0.00020 0.00014 -0.11796 D20 1.75233 0.00001 -0.00003 0.00021 0.00018 1.75251 D21 -0.35538 0.00000 -0.00001 0.00019 0.00018 -0.35521 D22 -2.44768 0.00000 -0.00004 0.00021 0.00017 -2.44750 D23 -1.24470 -0.00000 0.00004 -0.00002 0.00002 -1.24468 D24 2.93078 -0.00000 0.00006 -0.00005 0.00001 2.93079 D25 0.83849 -0.00000 0.00004 -0.00003 0.00001 0.83850 D26 0.00792 0.00000 -0.00005 0.00008 0.00003 0.00796 D27 -3.08228 0.00000 -0.00003 0.00011 0.00008 -3.08220 D28 -0.00769 0.00000 0.00003 0.00001 0.00004 -0.00765 D29 -3.13918 -0.00000 -0.00002 -0.00001 -0.00003 -3.13920 D30 1.21217 -0.00000 0.00002 -0.00016 -0.00014 1.21203 D31 -0.88612 -0.00000 0.00004 -0.00010 -0.00006 -0.88618 D32 -2.93961 0.00000 0.00005 -0.00009 -0.00005 -2.93966 D33 -2.99270 -0.00000 0.00002 -0.00015 -0.00013 -2.99283 D34 1.19220 -0.00000 0.00003 -0.00009 -0.00006 1.19214 D35 -0.86129 0.00000 0.00004 -0.00008 -0.00004 -0.86134 D36 -0.88934 -0.00000 0.00002 -0.00015 -0.00014 -0.88947 D37 -2.98763 -0.00000 0.00003 -0.00009 -0.00006 -2.98768 D38 1.24207 0.00000 0.00004 -0.00008 -0.00004 1.24202 D39 -0.06817 0.00000 0.00001 0.00000 0.00001 -0.06815 D40 -3.11995 0.00000 0.00004 -0.00003 0.00001 -3.11994 D41 1.95784 -0.00001 -0.00000 -0.00005 -0.00005 1.95779 D42 -1.09394 -0.00001 0.00003 -0.00008 -0.00005 -1.09400 D43 -2.20561 0.00001 -0.00005 0.00007 0.00002 -2.20559 D44 1.02579 0.00001 -0.00002 0.00004 0.00002 1.02581 D45 0.09521 0.00000 0.00012 0.00002 0.00014 0.09535 D46 -3.03047 0.00000 0.00011 0.00007 0.00017 -3.03029 D47 -1.96269 0.00001 0.00011 -0.00002 0.00009 -1.96260 D48 1.19481 0.00001 0.00010 0.00002 0.00012 1.19494 D49 2.22667 -0.00001 0.00016 -0.00010 0.00006 2.22672 D50 -0.89901 -0.00001 0.00015 -0.00006 0.00009 -0.89892 D51 -3.08365 0.00000 0.00006 0.00003 0.00009 -3.08356 D52 -0.00850 0.00000 0.00005 0.00001 0.00006 -0.00845 D53 -0.02910 0.00000 0.00002 0.00007 0.00009 -0.02901 D54 3.04605 0.00000 0.00001 0.00005 0.00006 3.04611 D55 0.04676 -0.00000 -0.00009 -0.00003 -0.00011 0.04665 D56 3.13722 -0.00000 -0.00011 -0.00003 -0.00013 3.13709 D57 -3.00633 -0.00000 -0.00005 -0.00006 -0.00011 -3.00644 D58 0.08413 -0.00000 -0.00007 -0.00006 -0.00013 0.08400 D59 3.13721 0.00000 0.00003 0.00004 0.00006 3.13727 D60 -0.05969 -0.00000 0.00004 -0.00005 -0.00001 -0.05970 D61 0.05957 0.00000 0.00004 0.00006 0.00009 0.05966 D62 -3.13733 -0.00000 0.00005 -0.00003 0.00002 -3.13731 D63 -3.10126 -0.00000 -0.00004 -0.00007 -0.00011 -3.10137 D64 0.09424 0.00000 -0.00007 0.00001 -0.00006 0.09417 D65 0.09644 0.00000 -0.00006 0.00002 -0.00004 0.09640 D66 -2.99126 0.00000 -0.00008 0.00009 0.00001 -2.99125 D67 -0.04183 -0.00000 0.00001 -0.00000 0.00000 -0.04183 D68 3.04315 -0.00000 0.00004 -0.00008 -0.00005 3.04310 D69 3.04108 0.00000 0.00004 0.00003 0.00006 3.04114 D70 -0.04790 0.00000 0.00006 0.00002 0.00008 -0.04782 D71 0.09066 0.00000 0.00006 0.00016 0.00023 0.09089 D72 -3.10926 0.00000 0.00004 0.00013 0.00017 -3.10909 D73 -3.06661 0.00000 0.00007 0.00012 0.00019 -3.06642 D74 0.01665 0.00000 0.00005 0.00009 0.00013 0.01679 D75 0.00398 -0.00000 0.00001 -0.00010 -0.00009 0.00388 D76 3.13485 -0.00000 0.00005 -0.00008 -0.00002 3.13482 D77 -3.12981 -0.00000 -0.00013 -0.00001 -0.00014 -3.12995 D78 0.00107 -0.00000 -0.00009 0.00002 -0.00007 0.00099 D79 -3.07871 -0.00000 -0.00115 0.00003 -0.00112 -3.07983 D80 0.06365 -0.00000 -0.00112 0.00003 -0.00109 0.06256 D81 0.07418 -0.00000 -0.00120 0.00001 -0.00119 0.07299 D82 -3.06664 -0.00000 -0.00117 0.00001 -0.00116 -3.06780 D83 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00859 -0.00000 -0.00009 0.00001 -0.00008 0.00851 D85 0.00246 0.00000 -0.00003 0.00000 -0.00003 0.00243 D86 -3.13378 -0.00000 -0.00012 0.00001 -0.00011 -3.13389 D87 3.13857 -0.00000 -0.00000 -0.00000 -0.00001 3.13857 D88 -0.00160 -0.00000 -0.00001 0.00000 -0.00001 -0.00161 D89 -0.00227 -0.00000 0.00003 -0.00000 0.00002 -0.00224 D90 3.14075 0.00000 0.00002 -0.00000 0.00002 3.14077 D91 -0.00083 -0.00000 0.00001 -0.00000 0.00001 -0.00082 D92 -3.14079 -0.00000 -0.00002 -0.00000 -0.00002 -3.14081 D93 3.13550 0.00000 0.00010 -0.00001 0.00009 3.13560 D94 -0.00445 0.00000 0.00007 -0.00000 0.00006 -0.00439 D95 -0.00101 0.00000 0.00000 0.00000 0.00001 -0.00100 D96 3.14114 0.00000 -0.00001 0.00001 -0.00000 3.14113 D97 3.13896 0.00000 0.00004 0.00000 0.00004 3.13899 D98 -0.00209 0.00000 0.00002 0.00000 0.00003 -0.00206 D99 0.00119 -0.00000 -0.00001 0.00000 -0.00001 0.00119 D100 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14095 -0.00000 0.00001 -0.00000 0.00000 -3.14095 D102 -0.00017 -0.00000 0.00002 -0.00000 0.00001 -0.00016 D103 0.00046 0.00000 -0.00001 0.00000 -0.00001 0.00045 D104 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14031 -0.00000 -0.00002 0.00000 -0.00002 -3.14033 D106 -0.00016 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003398 0.000006 NO RMS Displacement 0.000560 0.000004 NO Predicted change in Energy=-1.857578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233611 5.337724 7.762904 2 9 0 -0.206391 7.359526 1.445128 3 9 0 3.020870 10.099989 4.843035 4 8 0 2.777197 5.894708 5.090755 5 1 0 1.832546 5.707372 5.031409 6 7 0 4.857891 6.236797 1.510470 7 7 0 4.811833 8.239378 2.553194 8 7 0 4.709488 7.232472 3.448704 9 7 0 1.913124 7.710875 8.767496 10 7 0 -0.151230 9.183985 15.914336 11 6 0 4.902320 7.589794 1.411150 12 6 0 4.726476 6.050708 2.807772 13 6 0 4.457827 7.509257 4.837913 14 6 0 2.966955 7.287585 5.177283 15 6 0 2.070710 8.054881 4.158261 16 6 0 1.280909 7.344895 3.254942 17 6 0 0.550227 8.052047 2.317634 18 6 0 0.527523 9.444833 2.297219 19 6 0 1.345742 10.136974 3.166476 20 6 0 2.114176 9.440552 4.051887 21 6 0 2.614589 7.815179 6.503907 22 6 0 2.245870 7.099561 7.624161 23 6 0 1.783371 5.497908 9.376078 24 6 0 1.659021 6.840555 9.749195 25 6 0 1.273415 7.321714 11.081340 26 6 0 1.072425 6.440543 12.146811 27 6 0 0.705856 6.915447 13.392051 28 6 0 0.535957 8.288825 13.586535 29 6 0 0.736795 9.178954 12.527394 30 6 0 1.102800 8.693934 11.286759 31 6 0 0.156732 8.783170 14.871491 32 1 0 5.010772 8.109576 0.473887 33 1 0 4.644100 5.110427 3.324286 34 1 0 1.265205 6.266340 3.221236 35 1 0 -0.173871 9.935869 1.630122 36 1 0 2.629104 8.888843 6.625580 37 1 0 1.620865 4.624651 9.985577 38 1 0 1.204956 5.376489 12.015232 39 1 0 0.552110 6.231345 14.213354 40 1 0 0.604674 10.239624 12.682443 41 1 0 1.259826 9.371609 10.461007 42 1 0 4.738839 8.538931 5.023307 43 1 0 5.049787 6.842159 5.461280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067927 0.000000 3 F 5.641328 5.428731 0.000000 4 O 2.783181 4.933365 4.219613 0.000000 5 H 2.785419 4.443904 4.554413 0.964875 0.000000 6 N 6.840183 5.187652 5.422627 4.155087 4.672260 7 N 6.496761 5.213877 3.451491 4.009543 4.629120 8 N 5.322816 5.310021 3.608080 2.867001 3.620453 9 N 2.596876 7.631046 4.726136 4.190884 4.240149 10 N 9.323467 14.583884 11.553137 11.685244 11.595702 11 C 7.248352 5.114011 4.649598 4.574818 5.106202 12 C 5.592500 5.282327 4.842320 3.006000 3.665688 13 C 4.268287 5.769605 2.962560 2.344188 3.190037 14 C 3.320419 4.899416 2.832710 1.408404 1.950701 15 C 4.516960 3.609681 2.356732 2.456628 2.515931 16 C 5.025744 2.342584 3.624920 2.777073 2.478229 17 C 6.312868 1.346597 4.083600 4.159773 3.808729 18 C 7.046474 2.369218 3.623146 5.046610 4.811184 19 C 6.704347 3.617510 2.370289 4.873268 4.830769 20 C 5.533454 4.063360 1.372176 3.753912 3.869808 21 C 2.804996 5.810060 2.853755 2.389906 2.687507 22 C 1.767335 6.652940 4.163874 2.855193 2.971766 23 C 1.682469 8.385985 6.577159 4.416914 4.349993 24 C 2.556171 8.526818 6.045573 4.883238 4.855072 25 C 3.983743 9.749248 7.049032 6.339150 6.286525 26 C 4.667248 10.816927 8.398400 7.279568 7.193349 27 C 6.042395 11.989928 9.412028 8.616489 8.522278 28 C 6.745792 12.199527 9.268436 9.106769 9.029686 29 C 6.300466 11.270161 8.069367 8.381713 8.333208 30 C 4.996042 10.017600 6.868592 7.002124 6.970042 31 C 8.168019 13.506511 10.512242 10.529618 10.444908 32 H 8.278016 5.359540 5.197201 5.586588 6.053322 33 H 5.056032 5.667181 5.462344 2.687161 3.342970 34 H 4.735704 2.552490 4.517682 2.432968 1.977637 35 H 8.034297 2.583181 4.533885 6.084059 5.785728 36 H 3.749716 6.100486 2.190393 3.367858 3.646594 37 H 2.413339 9.151922 7.641013 5.187430 5.075518 38 H 4.375149 10.846724 8.777779 7.119612 7.019768 39 H 6.725646 12.840394 10.433794 9.396071 9.285590 40 H 7.133297 11.628845 8.204501 9.012873 8.977043 41 H 4.949773 9.353307 5.932405 6.575019 6.575347 42 H 4.901968 6.216885 2.328264 3.293099 4.057626 43 H 3.935943 6.635100 3.887440 2.489903 3.438484 6 7 8 9 10 6 N 0.000000 7 N 2.258257 0.000000 8 N 2.184066 1.351396 0.000000 9 N 7.969253 6.877455 6.028107 0.000000 10 N 15.532178 14.284411 13.521352 7.583464 0.000000 11 C 1.357366 1.316970 2.077616 7.941397 15.440926 12 C 1.317153 2.205079 1.344488 6.796279 14.331485 13 C 3.584840 2.424528 1.438695 4.685914 12.113434 14 C 4.257384 3.345942 2.455086 3.765549 11.340357 15 C 4.252600 3.181829 2.853590 4.624740 12.017370 16 C 4.131085 3.709443 3.435889 5.560745 12.872200 17 C 4.743692 4.272220 4.387536 6.601107 13.661758 18 C 5.446334 4.458022 4.869219 6.840394 13.636518 19 C 5.503538 3.998846 4.453153 6.130196 12.870782 20 C 4.924512 3.311533 3.460505 5.026845 12.079552 21 C 5.697202 4.540480 3.749989 2.372081 9.903512 22 C 6.704046 5.796383 4.849899 1.338522 8.877945 23 C 8.477406 7.952294 6.834079 2.298789 7.751043 24 C 8.858549 7.979935 7.011073 1.336323 6.839417 25 C 10.277503 9.278566 8.370884 2.431984 5.371733 26 C 11.291723 10.452582 9.461102 3.706789 4.818511 27 C 12.604441 11.665876 10.723793 4.845277 3.498969 28 C 12.989276 11.833013 11.014076 5.045171 2.586927 29 C 12.124864 10.815424 10.099193 4.204264 3.501427 30 C 10.757047 9.499405 8.750953 2.823068 4.819462 31 C 14.391032 13.179762 12.394044 6.441544 1.158887 32 H 2.145968 2.092831 3.116025 8.862185 16.315884 33 H 2.145773 3.226926 2.126695 6.621866 14.074744 34 H 3.979320 4.113117 3.584444 5.767797 13.100905 35 H 6.246285 5.346717 5.870501 7.761975 14.304007 36 H 6.177798 4.665880 4.142959 2.547163 9.700431 37 H 9.214380 8.859393 7.685769 3.330753 7.686223 38 H 11.155002 10.523111 9.439906 4.061853 5.615984 39 H 13.412794 12.575245 11.582908 5.805062 3.479383 40 H 12.606565 11.149120 10.542979 4.840808 3.482943 41 H 10.143236 8.742552 8.102375 2.460247 5.636051 42 H 4.201669 2.489281 2.046233 4.763328 11.955893 43 H 4.001523 3.235090 2.078127 4.639438 11.908027 11 12 13 14 15 11 C 0.000000 12 C 2.085728 0.000000 13 C 3.456409 2.514162 0.000000 14 C 4.245083 3.200057 1.544996 0.000000 15 C 3.972523 3.590770 2.541252 1.558976 0.000000 16 C 4.071138 3.707670 3.553255 2.557622 1.394220 17 C 4.469463 4.656893 4.681428 3.821331 2.387422 18 C 4.833750 5.423279 5.064472 4.347335 2.788704 19 C 4.713655 5.315600 4.402689 3.845867 2.417504 20 C 4.262927 4.456790 3.136948 2.574688 1.390428 21 C 5.587547 4.608127 2.503328 1.470526 2.419776 22 C 6.774847 5.518252 3.581031 2.557836 3.599413 23 C 8.805901 7.218732 5.638544 4.715261 5.817756 24 C 8.977937 7.629974 5.692203 4.776286 5.736081 25 C 10.332153 9.054889 7.011137 6.142241 7.007299 26 C 11.456146 10.036020 8.125460 7.271935 8.210943 27 C 12.712476 11.355180 9.359657 8.528392 9.403404 28 C 12.953524 11.779276 9.619106 8.810661 9.555237 29 C 11.976974 10.962414 8.704142 7.910437 8.548991 30 C 10.638756 9.592230 7.365276 6.540534 7.222238 31 C 14.322204 13.186441 10.990677 10.203518 10.907200 32 H 1.077217 3.125185 4.439690 5.193726 4.713976 33 H 3.142297 1.075965 2.842561 3.314579 3.998458 34 H 4.272769 3.492542 3.788315 2.786578 2.173875 35 H 5.596403 6.363548 6.134411 5.427757 3.868817 36 H 5.834836 5.199004 2.905726 2.185345 2.663637 37 H 9.647840 7.949801 6.547348 5.658875 6.776906 38 H 11.446212 9.880940 8.163564 7.315358 8.345975 39 H 13.589192 12.146821 10.236532 9.412635 10.331328 40 H 12.350442 11.491101 9.156329 8.403709 8.920989 41 H 9.916781 9.034271 6.731624 5.930867 6.489678 42 H 3.738350 3.331667 1.083313 2.174661 2.846317 43 H 4.121196 2.787836 1.088128 2.148778 3.470368 16 17 18 19 20 16 C 0.000000 17 C 1.382934 0.000000 18 C 2.427872 1.393120 0.000000 19 C 2.794232 2.387530 1.379910 0.000000 20 C 2.391910 2.716895 2.365660 1.363615 0.000000 21 C 3.543394 4.673605 4.970699 4.259008 2.984067 22 C 4.481229 5.651696 6.068717 5.468734 4.273023 23 C 6.413434 7.606964 8.201562 7.763479 6.633316 24 C 6.524772 7.610864 7.974616 7.368630 6.279050 25 C 7.826436 8.823771 9.067787 8.400951 7.389828 26 C 8.940171 9.974085 10.311990 9.715180 8.695579 27 C 10.162485 11.133679 11.380901 10.740115 9.777433 28 C 10.401336 11.271398 11.348352 10.613625 9.732768 29 C 9.467745 10.273458 10.235769 9.429496 8.590683 30 C 8.146270 9.009027 9.039171 8.251083 7.343275 31 C 11.759108 12.581284 12.597127 11.842884 11.014880 32 H 4.714963 4.826921 5.020654 4.979239 4.792061 33 H 4.038405 5.140649 6.065324 6.014171 5.067535 34 H 1.079196 2.125191 3.391282 3.871859 3.389153 35 H 3.386675 2.132083 1.085397 2.170265 3.368299 36 H 3.944947 4.855961 4.843602 3.894900 2.682057 37 H 7.267513 8.467034 9.140044 8.772773 7.657999 38 H 8.979035 10.081205 10.556994 10.049006 8.986554 39 H 11.038929 12.034248 12.341855 11.743820 10.770073 40 H 9.885066 10.593288 10.415879 9.545331 8.797933 41 H 7.485679 8.280055 8.196894 7.335076 6.466180 42 H 4.063264 5.010208 5.097783 4.185053 2.940312 43 H 4.396034 5.620710 6.102137 5.462773 4.166036 21 22 23 24 25 21 C 0.000000 22 C 1.379504 0.000000 23 C 3.782860 2.418349 0.000000 24 C 3.520639 2.219741 1.399065 0.000000 25 C 4.795326 3.598209 2.548381 1.467929 0.000000 26 C 6.009181 4.718648 3.011805 2.500533 1.397172 27 C 7.204117 5.972780 4.393006 3.766235 2.413827 28 C 7.396531 6.315699 5.203193 4.252521 2.784807 29 C 6.455106 5.535601 4.957441 3.746598 2.414203 30 C 5.092483 4.154907 3.785296 2.471537 1.397960 31 C 8.774653 7.728055 6.605942 5.680540 4.212847 32 H 6.495344 7.732478 9.822725 9.943641 11.274157 33 H 4.641615 5.310093 6.705080 7.292702 8.742037 34 H 3.872424 4.587124 6.224232 6.564988 7.930644 35 H 6.002218 7.058915 9.139263 8.880305 9.912314 36 H 1.080635 2.084601 4.447353 3.859212 4.914019 37 H 4.825866 3.477370 1.077254 2.228803 2.931820 38 H 6.189424 4.830526 2.704522 2.735797 2.158875 39 H 8.136211 6.858578 5.045114 4.639515 3.393921 40 H 6.934840 6.175738 5.899598 4.611861 3.394841 41 H 4.462791 3.765924 4.056690 2.659373 2.141744 42 H 2.688574 3.879577 6.076942 5.890992 7.084529 43 H 2.822061 3.550530 5.272772 5.466582 6.787933 26 27 28 29 30 26 C 0.000000 27 C 1.382219 0.000000 28 C 2.403487 1.397447 0.000000 29 C 2.785029 2.423232 1.398015 0.000000 30 C 2.412133 2.784392 2.402998 1.381441 0.000000 31 C 3.708137 2.445132 1.428041 2.447020 3.708546 32 H 12.431950 13.668840 13.856321 12.833451 11.512250 33 H 9.610568 10.960281 11.501862 10.794311 9.422490 34 H 8.929356 10.206845 10.585919 9.765609 8.424503 35 H 11.152188 12.175379 12.090179 10.961422 9.819518 36 H 6.237100 7.306046 7.293572 6.204547 4.908583 37 H 2.875618 4.205835 5.250723 5.289999 4.303548 38 H 1.080319 2.124411 3.376130 3.865259 3.398021 39 H 2.141283 1.079895 2.150904 3.400731 3.864268 40 H 3.865063 3.400578 2.151214 1.080054 2.141313 41 H 3.386474 3.864018 3.386050 2.140241 1.079707 42 H 8.281916 9.430617 9.542309 8.528617 7.244007 43 H 7.789546 9.042800 9.406768 8.601888 7.276261 31 32 33 34 35 31 C 0.000000 32 H 15.208761 0.000000 33 H 12.921434 4.153808 0.000000 34 H 11.970447 4.997471 3.572631 0.000000 35 H 13.295558 5.617183 7.026232 4.250650 0.000000 36 H 8.609230 6.642508 5.406957 4.508581 5.823017 37 H 6.580966 10.682154 7.331353 6.969789 10.061995 38 H 4.567545 12.456188 9.350457 8.839108 11.425394 39 H 2.664823 14.566412 11.686430 11.015280 13.137286 40 H 2.667178 13.152933 11.410554 10.282885 11.083872 41 H 4.584260 10.742667 8.974619 7.877627 8.964285 42 H 10.864718 4.577719 3.827570 4.525291 6.131872 43 H 10.782466 5.146062 2.780328 4.435361 7.178817 36 37 38 39 40 36 H 0.000000 37 H 5.521727 0.000000 38 H 6.588868 2.204028 0.000000 39 H 8.303645 4.647343 2.447188 0.000000 40 H 6.527520 6.311391 4.945259 4.291008 0.000000 41 H 4.101035 4.784349 4.287145 4.943908 2.473348 42 H 2.672208 7.047516 8.448454 10.359084 8.868261 43 H 3.377013 6.094597 7.738553 9.859056 9.134933 41 42 43 41 H 0.000000 42 H 6.508876 0.000000 43 H 6.764554 1.779760 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355856 0.0584676 0.0556976 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6104490295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5752419618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.001003 -0.000481 0.000238 Rot= 1.000000 0.000008 -0.000002 -0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1191 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1694 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152338 A.U. after 7 cycles NFock= 7 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 0.000002287 -0.000014353 0.000001975 2 9 0.000005416 0.000006424 0.000005902 3 9 0.000010224 0.000002344 0.000004153 4 8 -0.000010154 -0.000021894 0.000004024 5 1 0.000007797 0.000002228 0.000000633 6 7 -0.000004431 -0.000002109 0.000003997 7 7 -0.000002725 -0.000003330 -0.000001364 8 7 -0.000017822 -0.000007681 -0.000005513 9 7 0.000004807 -0.000006072 -0.000016777 10 7 0.000000006 0.000001300 0.000004435 11 6 0.000004229 0.000007681 -0.000003074 12 6 0.000006249 -0.000001160 -0.000004104 13 6 -0.000009563 -0.000008700 0.000004316 14 6 0.000029831 0.000028917 -0.000012964 15 6 -0.000000445 -0.000013799 0.000015111 16 6 -0.000003960 0.000009798 -0.000005067 17 6 -0.000012497 -0.000015788 -0.000010528 18 6 0.000004924 0.000013031 0.000007168 19 6 0.000006978 -0.000000680 0.000006251 20 6 -0.000018478 0.000007826 -0.000017074 21 6 -0.000012659 -0.000004287 0.000003047 22 6 -0.000009109 0.000022503 0.000012517 23 6 -0.000000587 0.000009357 -0.000005021 24 6 0.000000723 -0.000009940 0.000006017 25 6 0.000000977 -0.000001399 0.000001766 26 6 0.000002404 -0.000003124 -0.000003907 27 6 0.000000632 -0.000001841 0.000004662 28 6 -0.000000778 0.000001593 0.000003995 29 6 0.000002308 0.000003235 -0.000002195 30 6 0.000002290 0.000001243 0.000002040 31 6 0.000009818 -0.000004943 -0.000005433 32 1 -0.000002238 -0.000000051 -0.000000005 33 1 -0.000005153 0.000001700 -0.000000147 34 1 0.000000509 0.000002317 0.000003326 35 1 -0.000002679 -0.000001180 0.000001612 36 1 0.000001458 -0.000001332 -0.000001701 37 1 0.000000268 -0.000000259 -0.000000969 38 1 0.000000251 0.000001365 0.000001105 39 1 0.000002004 0.000000068 -0.000001443 40 1 0.000003204 -0.000001770 0.000000308 41 1 0.000001677 -0.000000669 0.000001148 42 1 0.000001497 -0.000000643 -0.000001274 43 1 0.000000509 0.000004072 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029831 RMS 0.000007792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019573 RMS 0.000003790 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.06D-08 DEPred=-1.86D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.60D-03 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00526 0.00642 0.01094 0.01232 Eigenvalues --- 0.01261 0.01508 0.01592 0.01647 0.01838 Eigenvalues --- 0.01858 0.01900 0.02074 0.02118 0.02123 Eigenvalues --- 0.02163 0.02182 0.02188 0.02195 0.02223 Eigenvalues --- 0.02225 0.02231 0.02248 0.02254 0.02259 Eigenvalues --- 0.02275 0.02317 0.02351 0.02382 0.02454 Eigenvalues --- 0.02513 0.02558 0.02576 0.04119 0.05277 Eigenvalues --- 0.05323 0.05596 0.06366 0.06698 0.07678 Eigenvalues --- 0.08129 0.08241 0.09317 0.12010 0.12776 Eigenvalues --- 0.15824 0.15911 0.15964 0.16001 0.16002 Eigenvalues --- 0.16004 0.16010 0.16019 0.16084 0.16142 Eigenvalues --- 0.16323 0.17806 0.20433 0.22025 0.22205 Eigenvalues --- 0.22996 0.23268 0.23639 0.23681 0.23859 Eigenvalues --- 0.23930 0.24288 0.24825 0.24983 0.25021 Eigenvalues --- 0.25116 0.25219 0.25856 0.25915 0.26410 Eigenvalues --- 0.27997 0.28815 0.32434 0.33733 0.34910 Eigenvalues --- 0.35146 0.35461 0.35483 0.35804 0.35819 Eigenvalues --- 0.35878 0.35935 0.35989 0.36054 0.36143 Eigenvalues --- 0.36321 0.36429 0.36856 0.38619 0.40114 Eigenvalues --- 0.41282 0.41370 0.42216 0.42941 0.43377 Eigenvalues --- 0.44104 0.45309 0.46050 0.46144 0.46642 Eigenvalues --- 0.47212 0.47235 0.47545 0.47979 0.49200 Eigenvalues --- 0.50100 0.51029 0.52333 0.52491 0.53762 Eigenvalues --- 0.54427 0.54732 0.55056 0.56775 0.57348 Eigenvalues --- 0.61501 0.69871 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.02542062D-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: 1.36399 -0.36399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027236 RMS(Int)= 0.00000002 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 3.33978 0.00001 0.00001 0.00004 0.00005 3.33983 R2 3.17941 -0.00000 0.00001 0.00000 0.00001 3.17942 R3 2.54470 -0.00001 -0.00000 -0.00002 -0.00002 2.54468 R4 2.59304 0.00001 0.00000 0.00002 0.00002 2.59306 R5 1.82335 -0.00001 0.00000 -0.00001 -0.00001 1.82334 R6 2.66150 0.00002 -0.00001 0.00003 0.00002 2.66151 R7 2.56505 0.00000 -0.00000 0.00000 0.00000 2.56505 R8 2.48906 -0.00000 -0.00001 -0.00001 -0.00002 2.48904 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00001 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54072 -0.00000 0.00001 -0.00000 0.00000 2.54072 R12 2.71874 0.00000 -0.00000 0.00000 -0.00000 2.71874 R13 2.52944 -0.00002 -0.00001 -0.00002 -0.00003 2.52941 R14 2.52528 0.00001 0.00000 0.00001 0.00001 2.52530 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03565 -0.00000 -0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 -0.00000 -0.00000 -0.00000 2.03328 R18 2.91962 -0.00002 -0.00000 -0.00006 -0.00006 2.91956 R19 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 -0.00000 -0.00000 -0.00000 2.05626 R21 2.94604 -0.00000 0.00002 -0.00001 0.00001 2.94605 R22 2.77889 0.00000 0.00001 0.00001 0.00002 2.77891 R23 2.63469 -0.00000 -0.00000 0.00000 0.00000 2.63470 R24 2.62753 0.00001 0.00000 0.00001 0.00001 2.62754 R25 2.61337 -0.00000 -0.00000 -0.00000 -0.00000 2.61336 R26 2.03939 -0.00000 -0.00000 -0.00000 -0.00000 2.03938 R27 2.63262 0.00001 0.00000 0.00002 0.00002 2.63263 R28 2.60765 -0.00000 -0.00000 -0.00000 -0.00001 2.60764 R29 2.05110 -0.00000 -0.00000 -0.00000 -0.00000 2.05110 R30 2.57686 -0.00001 -0.00000 -0.00001 -0.00002 2.57684 R31 2.60688 -0.00000 0.00001 -0.00000 0.00001 2.60689 R32 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R33 2.64385 -0.00001 -0.00001 -0.00001 -0.00002 2.64383 R34 2.03571 -0.00000 -0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00001 0.00000 0.00001 2.77399 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 -0.00000 0.00000 -0.00000 2.61202 R39 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69861 -0.00000 -0.00000 -0.00001 -0.00001 2.69860 R44 2.61055 -0.00000 -0.00000 -0.00000 -0.00000 2.61054 R45 2.04101 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55301 -0.00000 0.00000 -0.00001 -0.00001 1.55300 A2 1.90467 -0.00000 0.00001 -0.00001 -0.00000 1.90466 A3 1.78868 0.00000 -0.00001 0.00001 0.00000 1.78868 A4 1.78476 0.00000 -0.00001 -0.00000 -0.00001 1.78475 A5 1.91565 0.00000 0.00000 0.00001 0.00001 1.91566 A6 2.10571 -0.00001 -0.00001 -0.00002 -0.00002 2.10568 A7 2.25444 0.00001 0.00001 0.00003 0.00004 2.25449 A8 1.95771 0.00000 0.00001 0.00000 0.00001 1.95772 A9 2.01081 -0.00000 0.00001 -0.00000 0.00001 2.01082 A10 2.15068 0.00000 -0.00000 0.00001 0.00000 2.15069 A11 2.12166 0.00000 -0.00001 -0.00000 -0.00001 2.12166 A12 1.92475 -0.00000 0.00000 -0.00001 -0.00000 1.92474 A13 2.21920 0.00000 -0.00000 0.00001 0.00001 2.21921 A14 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93189 -0.00001 0.00000 -0.00002 -0.00002 1.93187 A16 1.87836 0.00000 -0.00000 -0.00002 -0.00002 1.87834 A17 1.91779 0.00000 -0.00000 0.00002 0.00002 1.91781 A18 1.92740 0.00000 -0.00000 -0.00000 -0.00000 1.92740 A19 1.88721 0.00000 -0.00000 0.00003 0.00002 1.88723 A20 1.92150 -0.00000 0.00000 -0.00001 -0.00001 1.92149 A21 1.83218 -0.00001 -0.00001 -0.00001 -0.00002 1.83216 A22 1.94888 0.00001 -0.00002 0.00004 0.00002 1.94890 A23 1.95839 -0.00001 0.00002 -0.00003 -0.00001 1.95838 A24 1.91831 -0.00000 0.00001 0.00002 0.00003 1.91833 A25 1.95833 0.00001 0.00003 0.00008 0.00011 1.95844 A26 1.84974 -0.00001 -0.00002 -0.00010 -0.00012 1.84962 A27 2.09270 0.00001 -0.00002 0.00004 0.00002 2.09272 A28 2.12061 -0.00000 0.00002 -0.00003 -0.00002 2.12060 A29 2.06648 -0.00000 0.00001 -0.00001 -0.00001 2.06648 A30 2.06922 0.00000 -0.00000 0.00001 0.00000 2.06922 A31 2.13816 -0.00001 -0.00001 -0.00001 -0.00003 2.13813 A32 2.07394 0.00000 0.00002 0.00001 0.00002 2.07396 A33 2.06354 0.00000 0.00000 0.00001 0.00001 2.06356 A34 2.08921 0.00000 -0.00000 0.00000 -0.00000 2.08920 A35 2.12912 -0.00001 -0.00000 -0.00001 -0.00001 2.12910 A36 2.07438 0.00000 -0.00000 0.00001 0.00001 2.07439 A37 2.06216 -0.00000 0.00000 -0.00002 -0.00002 2.06214 A38 2.14530 0.00000 -0.00000 0.00001 0.00001 2.14531 A39 2.07945 -0.00000 0.00001 -0.00002 -0.00001 2.07944 A40 2.04371 -0.00001 0.00001 -0.00003 -0.00002 2.04369 A41 2.09589 0.00000 -0.00000 0.00001 0.00000 2.09589 A42 2.14246 0.00001 -0.00001 0.00002 0.00001 2.14247 A43 2.22753 -0.00000 0.00001 -0.00001 -0.00000 2.22753 A44 2.04297 0.00000 -0.00001 -0.00001 -0.00002 2.04294 A45 2.01259 0.00000 0.00000 0.00002 0.00003 2.01261 A46 1.96764 0.00000 -0.00001 -0.00000 -0.00001 1.96763 A47 2.19289 -0.00001 -0.00000 -0.00003 -0.00003 2.19286 A48 2.12137 0.00001 0.00001 0.00002 0.00003 2.12141 A49 1.95073 0.00000 -0.00000 0.00001 0.00001 1.95074 A50 2.10096 -0.00000 -0.00001 -0.00000 -0.00001 2.10095 A51 2.23146 -0.00000 0.00001 -0.00001 0.00000 2.23147 A52 1.99566 -0.00000 0.00000 -0.00000 -0.00000 1.99566 A53 2.09803 0.00000 -0.00001 0.00000 -0.00001 2.09803 A54 2.18944 0.00000 0.00000 0.00000 0.00001 2.18945 A55 2.12130 0.00000 0.00001 0.00000 0.00001 2.12131 A56 2.07963 -0.00000 -0.00000 -0.00000 -0.00001 2.07962 A57 2.08226 0.00000 -0.00001 0.00000 -0.00001 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 0.00000 2.10422 A59 2.10675 0.00000 0.00000 0.00000 0.00001 2.10675 A60 2.07221 -0.00000 -0.00001 -0.00000 -0.00001 2.07221 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A64 2.09768 0.00000 -0.00000 -0.00000 -0.00001 2.09767 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09374 0.00000 0.00000 0.00000 0.00001 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 0.00000 2.08852 A68 2.09318 0.00000 -0.00000 -0.00000 -0.00000 2.09318 A69 2.10149 0.00000 -0.00000 0.00000 0.00000 2.10149 A70 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A71 2.07826 -0.00000 -0.00000 -0.00000 -0.00001 2.07825 A72 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A73 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 A74 3.14136 -0.00000 -0.00004 -0.00003 -0.00008 3.14129 D1 -0.00485 0.00000 -0.00003 0.00006 0.00003 -0.00482 D2 3.08279 -0.00000 -0.00005 -0.00001 -0.00005 3.08274 D3 0.00056 -0.00000 0.00003 -0.00006 -0.00003 0.00053 D4 3.13505 -0.00000 0.00005 -0.00002 0.00003 3.13508 D5 -2.85093 0.00000 -0.00017 -0.00006 -0.00023 -2.85116 D6 -0.77312 0.00000 -0.00018 -0.00002 -0.00020 -0.77332 D7 1.30080 -0.00001 -0.00021 -0.00014 -0.00035 1.30045 D8 0.00361 -0.00000 0.00002 -0.00008 -0.00005 0.00355 D9 3.13760 0.00000 0.00000 0.00001 0.00001 3.13761 D10 -0.01202 0.00000 -0.00001 0.00005 0.00005 -0.01198 D11 3.13252 -0.00000 -0.00002 0.00000 -0.00001 3.13251 D12 -0.01328 -0.00000 0.00002 -0.00003 -0.00001 -0.01329 D13 -3.03605 -0.00000 -0.00003 -0.00020 -0.00023 -3.03628 D14 0.00598 0.00000 -0.00003 0.00007 0.00004 0.00602 D15 -3.12815 -0.00000 -0.00001 -0.00001 -0.00002 -3.12817 D16 0.01676 -0.00000 -0.00001 -0.00001 -0.00003 0.01674 D17 -3.12762 0.00000 -0.00000 0.00003 0.00003 -3.12759 D18 3.02642 0.00000 0.00004 0.00017 0.00021 3.02664 D19 -0.11796 0.00000 0.00005 0.00022 0.00027 -0.11769 D20 1.75251 0.00000 0.00007 0.00012 0.00018 1.75269 D21 -0.35521 0.00000 0.00006 0.00015 0.00021 -0.35500 D22 -2.44750 0.00000 0.00006 0.00016 0.00022 -2.44728 D23 -1.24468 -0.00000 0.00001 -0.00008 -0.00008 -1.24476 D24 2.93079 -0.00000 0.00000 -0.00006 -0.00005 2.93074 D25 0.83850 -0.00000 0.00000 -0.00005 -0.00005 0.83845 D26 0.00796 -0.00000 0.00001 -0.00004 -0.00003 0.00793 D27 -3.08220 0.00000 0.00003 0.00003 0.00006 -3.08214 D28 -0.00765 -0.00000 0.00001 -0.00001 0.00000 -0.00765 D29 -3.13920 -0.00000 -0.00001 0.00001 -0.00000 -3.13921 D30 1.21203 0.00000 -0.00005 0.00006 0.00001 1.21204 D31 -0.88618 -0.00000 -0.00002 0.00001 -0.00001 -0.88619 D32 -2.93966 0.00000 -0.00002 0.00007 0.00005 -2.93960 D33 -2.99283 0.00000 -0.00005 0.00002 -0.00003 -2.99286 D34 1.19214 -0.00000 -0.00002 -0.00003 -0.00005 1.19209 D35 -0.86134 -0.00000 -0.00002 0.00003 0.00001 -0.86132 D36 -0.88947 0.00000 -0.00005 0.00003 -0.00002 -0.88950 D37 -2.98768 -0.00000 -0.00002 -0.00003 -0.00005 -2.98773 D38 1.24202 -0.00000 -0.00002 0.00003 0.00002 1.24204 D39 -0.06815 -0.00000 0.00000 0.00008 0.00008 -0.06807 D40 -3.11994 0.00000 0.00000 0.00012 0.00012 -3.11982 D41 1.95779 -0.00000 -0.00002 0.00010 0.00009 1.95787 D42 -1.09400 -0.00000 -0.00002 0.00015 0.00013 -1.09387 D43 -2.20559 0.00001 0.00001 0.00015 0.00016 -2.20543 D44 1.02581 0.00001 0.00001 0.00020 0.00020 1.02601 D45 0.09535 -0.00000 0.00005 -0.00004 0.00001 0.09536 D46 -3.03029 -0.00000 0.00006 -0.00000 0.00006 -3.03023 D47 -1.96260 0.00000 0.00003 -0.00007 -0.00004 -1.96264 D48 1.19494 0.00000 0.00005 -0.00003 0.00002 1.19495 D49 2.22672 -0.00000 0.00002 -0.00007 -0.00005 2.22667 D50 -0.89892 0.00000 0.00003 -0.00004 -0.00000 -0.89892 D51 -3.08356 0.00000 0.00003 0.00002 0.00005 -3.08351 D52 -0.00845 0.00000 0.00002 0.00000 0.00002 -0.00842 D53 -0.02901 -0.00000 0.00003 -0.00002 0.00001 -0.02901 D54 3.04611 -0.00000 0.00002 -0.00004 -0.00002 3.04608 D55 0.04665 0.00000 -0.00004 0.00003 -0.00001 0.04664 D56 3.13709 0.00000 -0.00005 -0.00002 -0.00007 3.13702 D57 -3.00644 0.00000 -0.00004 0.00007 0.00003 -3.00641 D58 0.08400 0.00000 -0.00005 0.00002 -0.00003 0.08397 D59 3.13727 -0.00000 0.00002 -0.00001 0.00001 3.13728 D60 -0.05970 0.00000 -0.00000 -0.00000 -0.00000 -0.05970 D61 0.05966 -0.00000 0.00003 0.00000 0.00004 0.05970 D62 -3.13731 0.00000 0.00001 0.00002 0.00003 -3.13728 D63 -3.10137 0.00000 -0.00004 0.00005 0.00001 -3.10135 D64 0.09417 0.00000 -0.00002 0.00005 0.00003 0.09420 D65 0.09640 0.00000 -0.00001 0.00004 0.00002 0.09642 D66 -2.99125 0.00000 0.00000 0.00004 0.00004 -2.99121 D67 -0.04183 -0.00000 0.00000 -0.00005 -0.00005 -0.04187 D68 3.04310 -0.00000 -0.00002 -0.00005 -0.00006 3.04304 D69 3.04114 -0.00000 0.00002 -0.00004 -0.00001 3.04113 D70 -0.04782 0.00000 0.00003 0.00002 0.00005 -0.04777 D71 0.09089 0.00000 0.00008 0.00011 0.00020 0.09108 D72 -3.10909 -0.00000 0.00006 0.00004 0.00010 -3.10899 D73 -3.06642 0.00000 0.00007 0.00007 0.00014 -3.06627 D74 0.01679 -0.00000 0.00005 -0.00000 0.00005 0.01684 D75 0.00388 0.00000 -0.00003 0.00006 0.00002 0.00391 D76 3.13482 0.00000 -0.00001 0.00004 0.00003 3.13485 D77 -3.12995 -0.00000 -0.00005 0.00001 -0.00004 -3.12999 D78 0.00099 -0.00000 -0.00003 -0.00001 -0.00004 0.00095 D79 -3.07983 -0.00000 -0.00041 0.00004 -0.00037 -3.08020 D80 0.06256 -0.00000 -0.00040 0.00003 -0.00036 0.06220 D81 0.07299 -0.00000 -0.00043 0.00006 -0.00038 0.07261 D82 -3.06780 -0.00000 -0.00042 0.00005 -0.00037 -3.06817 D83 -3.13836 -0.00000 0.00000 -0.00000 0.00000 -3.13836 D84 0.00851 -0.00000 -0.00003 0.00001 -0.00002 0.00848 D85 0.00243 0.00000 -0.00001 0.00000 -0.00001 0.00242 D86 -3.13389 -0.00000 -0.00004 0.00001 -0.00003 -3.13392 D87 3.13857 0.00000 -0.00000 0.00000 -0.00000 3.13857 D88 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00224 -0.00000 0.00001 -0.00000 0.00001 -0.00224 D90 3.14077 -0.00000 0.00001 -0.00000 0.00000 3.14077 D91 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D92 -3.14081 -0.00000 -0.00001 -0.00000 -0.00001 -3.14082 D93 3.13560 -0.00000 0.00003 -0.00001 0.00003 3.13562 D94 -0.00439 0.00000 0.00002 -0.00001 0.00002 -0.00437 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 D97 3.13899 0.00000 0.00001 -0.00000 0.00001 3.13900 D98 -0.00206 0.00000 0.00001 0.00000 0.00001 -0.00205 D99 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D105 -3.14033 -0.00000 -0.00001 -0.00000 -0.00001 -3.14034 D106 -0.00017 -0.00000 -0.00000 -0.00000 -0.00001 -0.00018 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001245 0.000006 NO RMS Displacement 0.000272 0.000004 NO Predicted change in Energy=-9.518189D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234109 5.337726 7.762995 2 9 0 -0.206847 7.359544 1.445641 3 9 0 3.021177 10.099930 4.842879 4 8 0 2.777396 5.894684 5.090797 5 1 0 1.832735 5.707313 5.031767 6 7 0 4.857888 6.236814 1.510279 7 7 0 4.811841 8.239378 2.553045 8 7 0 4.709410 7.232452 3.448517 9 7 0 1.913146 7.710869 8.767464 10 7 0 -0.151700 9.184009 15.914152 11 6 0 4.902401 7.589813 1.410998 12 6 0 4.726412 6.050697 2.807563 13 6 0 4.457928 7.509252 4.837754 14 6 0 2.967126 7.287576 5.177286 15 6 0 2.070725 8.054863 4.158383 16 6 0 1.280730 7.344888 3.255224 17 6 0 0.549963 8.052038 2.317983 18 6 0 0.527372 9.444834 2.297502 19 6 0 1.345790 10.136962 3.166576 20 6 0 2.114274 9.440530 4.051920 21 6 0 2.614734 7.815194 6.503902 22 6 0 2.246029 7.099586 7.624171 23 6 0 1.783750 5.497913 9.376143 24 6 0 1.659158 6.840544 9.749197 25 6 0 1.273431 7.321704 11.081310 26 6 0 1.072126 6.440526 12.146716 27 6 0 0.705447 6.915443 13.391919 28 6 0 0.535752 8.288843 13.586437 29 6 0 0.736900 9.178979 12.527357 30 6 0 1.103012 8.693945 11.286761 31 6 0 0.156419 8.783193 14.871353 32 1 0 5.010911 8.109618 0.473757 33 1 0 4.643949 5.110411 3.324050 34 1 0 1.264975 6.266333 3.221589 35 1 0 -0.174112 9.935877 1.630505 36 1 0 2.629173 8.888864 6.625511 37 1 0 1.621410 4.624652 9.985679 38 1 0 1.204470 5.376454 12.015117 39 1 0 0.551451 6.231333 14.213168 40 1 0 0.604938 10.239664 12.682428 41 1 0 1.260278 9.371622 10.461057 42 1 0 4.738941 8.538937 5.023073 43 1 0 5.049984 6.842198 5.461075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067884 0.000000 3 F 5.641377 5.428728 0.000000 4 O 2.783164 4.933426 4.219595 0.000000 5 H 2.785193 4.444104 4.554466 0.964872 0.000000 6 N 6.840251 5.188087 5.422490 4.155191 4.672558 7 N 6.496758 5.214181 3.451300 4.009581 4.629308 8 N 5.322764 5.310108 3.607881 2.866947 3.620495 9 N 2.596879 7.630655 4.726278 4.190863 4.239828 10 N 9.323483 14.583193 11.553317 11.685215 11.595331 11 C 7.248417 5.114552 4.649462 4.574935 5.106528 12 C 5.592514 5.282514 4.842171 3.006021 3.665837 13 C 4.268247 5.769660 2.962413 2.344152 3.190025 14 C 3.320410 4.899435 2.832681 1.408412 1.950705 15 C 4.516941 3.609678 2.356733 2.456655 2.516035 16 C 5.025697 2.342583 3.624923 2.777126 2.478400 17 C 6.312843 1.346585 4.083609 4.159823 3.808918 18 C 7.046481 2.369215 3.623143 5.046650 4.811366 19 C 6.704390 3.617507 2.370293 4.873300 4.830926 20 C 5.533483 4.063348 1.372188 3.753934 3.869919 21 C 2.805002 5.809901 2.853807 2.389912 2.687353 22 C 1.767360 6.652700 4.163953 2.855192 2.971497 23 C 1.682476 8.385762 6.577253 4.416893 4.349695 24 C 2.556174 8.526451 6.045712 4.883215 4.854738 25 C 3.983752 9.748784 7.049197 6.339128 6.286179 26 C 4.667267 10.816348 8.398575 7.279552 7.192957 27 C 6.042415 11.989290 9.412207 8.616469 8.521883 28 C 6.745812 12.198933 9.268612 9.106747 9.029332 29 C 6.300476 11.269669 8.069527 8.381684 8.332898 30 C 4.996050 10.017185 6.868752 7.002099 6.969750 31 C 8.168034 13.505869 10.512417 10.529590 10.444545 32 H 8.278105 5.360240 5.197077 5.586733 6.053704 33 H 5.056010 5.667208 5.462191 2.687099 3.342980 34 H 4.735599 2.552520 4.517664 2.432999 1.977777 35 H 8.034298 2.583165 4.533887 6.084099 5.785911 36 H 3.749737 6.100237 2.190462 3.367853 3.646451 37 H 2.413338 9.151744 7.641100 5.187403 5.075240 38 H 4.375180 10.846119 8.777964 7.119611 7.019356 39 H 6.725667 12.839690 10.433978 9.396053 9.285172 40 H 7.133303 11.628391 8.204649 9.012840 8.976765 41 H 4.949768 9.353002 5.932548 6.574986 6.575109 42 H 4.901949 6.216897 2.328063 3.293071 4.057610 43 H 3.935915 6.635182 3.887292 2.489889 3.438454 6 7 8 9 10 6 N 0.000000 7 N 2.258261 0.000000 8 N 2.184058 1.351393 0.000000 9 N 7.969384 6.877555 6.028198 0.000000 10 N 15.532337 14.284546 13.521502 7.583461 0.000000 11 C 1.357367 1.316969 2.077604 7.941530 15.441077 12 C 1.317145 2.205085 1.344491 6.796401 14.331654 13 C 3.584851 2.424507 1.438694 4.686062 12.113631 14 C 4.257467 3.345974 2.455042 3.765559 11.340363 15 C 4.252769 3.181961 2.853582 4.624586 12.017164 16 C 4.131431 3.709705 3.435964 5.560457 12.871778 17 C 4.744011 4.272465 4.387576 6.600793 13.661240 18 C 5.446512 4.458151 4.869180 6.840133 13.636067 19 C 5.503572 3.998845 4.453045 6.130071 12.870559 20 C 4.924546 3.311535 3.460409 5.026782 12.079445 21 C 5.697306 4.540538 3.750018 2.372092 9.903515 22 C 6.704168 5.796451 4.849947 1.338505 8.877933 23 C 8.477506 7.952335 6.834095 2.298784 7.751054 24 C 8.858675 7.980022 7.011147 1.336329 6.839423 25 C 10.277644 9.278674 8.370988 2.431989 5.371735 26 C 11.291913 10.452744 9.461271 3.706809 4.818508 27 C 12.604629 11.666039 10.723966 4.845289 3.498965 28 C 12.989429 11.833136 11.014209 5.045172 2.586923 29 C 12.124969 10.815493 10.099264 4.204247 3.501431 30 C 10.757146 9.499465 8.751007 2.823050 4.819462 31 C 14.391183 13.179886 12.394180 6.441539 1.158888 32 H 2.145971 2.092823 3.116011 8.862321 16.316025 33 H 2.145768 3.226929 2.126696 6.621965 14.074911 34 H 3.979759 4.113407 3.584552 5.767455 13.100418 35 H 6.246482 5.346860 5.870473 7.761667 14.303439 36 H 6.177875 4.665925 4.142991 2.547220 9.700475 37 H 9.214460 8.859410 7.685756 3.330750 7.686250 38 H 11.155237 10.523321 9.440125 4.061892 5.615972 39 H 13.413009 12.575438 11.583115 5.805078 3.479377 40 H 12.606638 11.149152 10.543013 4.840780 3.482951 41 H 10.143286 8.742553 8.102363 2.460202 5.636055 42 H 4.201624 2.489195 2.046216 4.763536 11.956173 43 H 4.001522 3.235036 2.078143 4.639672 11.908334 11 12 13 14 15 11 C 0.000000 12 C 2.085723 0.000000 13 C 3.456401 2.514189 0.000000 14 C 4.245181 3.200085 1.544963 0.000000 15 C 3.972756 3.590832 2.541255 1.558983 0.000000 16 C 4.071567 3.707836 3.553309 2.557643 1.394221 17 C 4.469898 4.657013 4.681458 3.821346 2.387424 18 C 4.834033 5.423308 5.064448 4.347334 2.788698 19 C 4.713757 5.315549 4.402624 3.845866 2.417509 20 C 4.263012 4.456754 3.136891 2.574687 1.390432 21 C 5.587655 4.608206 2.503401 1.470535 2.419679 22 C 6.774966 5.518350 3.581123 2.557845 3.599302 23 C 8.805995 7.218800 5.638588 4.715259 5.817677 24 C 8.978061 7.630084 5.692323 4.776294 5.735953 25 C 10.332291 9.055023 7.011290 6.142253 7.007148 26 C 11.456330 10.036212 8.125685 7.271965 8.210770 27 C 12.712658 11.355375 9.359885 8.528416 9.403215 28 C 12.953670 11.779434 9.619286 8.810672 9.555055 29 C 11.977073 10.962516 8.704253 7.910427 8.548827 30 C 10.638851 9.592320 7.365368 6.540526 7.222096 31 C 14.322348 13.186599 10.990860 10.203523 10.907005 32 H 1.077216 3.125179 4.439674 5.193842 4.714251 33 H 3.142292 1.075964 2.842594 3.314554 3.998424 34 H 4.273255 3.492773 3.788375 2.786576 2.173857 35 H 5.596712 6.363585 6.134390 5.427755 3.868807 36 H 5.834916 5.199071 2.905813 2.185336 2.663483 37 H 9.647914 7.949843 6.547357 5.658866 6.776844 38 H 11.446440 9.881181 8.163844 7.315414 8.345810 39 H 13.589400 12.147047 10.236797 9.412667 10.331126 40 H 12.350507 11.491169 9.156396 8.403685 8.920831 41 H 9.916828 9.034302 6.731636 5.930836 6.489559 42 H 3.738267 3.331664 1.083311 2.174629 2.846295 43 H 4.121144 2.787884 1.088127 2.148767 3.470382 16 17 18 19 20 16 C 0.000000 17 C 1.382932 0.000000 18 C 2.427871 1.393130 0.000000 19 C 2.794239 2.387543 1.379906 0.000000 20 C 2.391910 2.716894 2.365641 1.363606 0.000000 21 C 3.543256 4.673466 4.970575 4.258941 2.984023 22 C 4.481035 5.651498 6.068557 5.468660 4.272980 23 C 6.413267 7.606799 8.201453 7.763460 6.633311 24 C 6.524511 7.610582 7.974397 7.368546 6.279014 25 C 7.826124 8.823417 9.067501 8.400830 7.389775 26 C 8.939800 9.973646 10.311626 9.715012 8.695505 27 C 10.162084 11.133197 11.380493 10.739920 9.777343 28 C 10.400961 11.270950 11.347970 10.613445 9.732683 29 C 9.467422 10.273083 10.235453 9.429353 8.590611 30 C 8.145988 9.008711 9.038914 8.250979 7.343225 31 C 11.758710 12.580801 12.596710 11.842682 11.014782 32 H 4.715466 4.827478 5.021053 4.979409 4.792190 33 H 4.038423 5.140628 6.065248 6.014056 5.067443 34 H 1.079194 2.125202 3.391292 3.871864 3.389141 35 H 3.386665 2.132079 1.085397 2.170265 3.368282 36 H 3.944743 4.855738 4.843381 3.894747 2.681945 37 H 7.267377 8.466908 9.139975 8.772782 7.658008 38 H 8.978657 10.080750 10.556620 10.048836 8.986488 39 H 11.038496 12.033719 12.341404 11.743599 10.769973 40 H 9.884766 10.592943 10.415587 9.545201 8.797862 41 H 7.485460 8.279825 8.196716 7.335020 6.466150 42 H 4.063282 5.010201 5.097715 4.184942 2.940219 43 H 4.396106 5.620758 6.102125 5.462715 4.165986 21 22 23 24 25 21 C 0.000000 22 C 1.379507 0.000000 23 C 3.782867 2.418359 0.000000 24 C 3.520653 2.219741 1.399054 0.000000 25 C 4.795340 3.598207 2.548379 1.467933 0.000000 26 C 6.009217 4.718667 3.011811 2.500544 1.397171 27 C 7.204145 5.972789 4.393016 3.766245 2.413828 28 C 7.396540 6.315694 5.203207 4.252531 2.784814 29 C 6.455089 5.535573 4.957448 3.746599 2.414205 30 C 5.092469 4.154881 3.785299 2.471538 1.397963 31 C 8.774654 7.728042 6.605952 5.680545 4.212848 32 H 6.495461 7.732604 9.822833 9.943771 11.274296 33 H 4.641662 5.310168 6.705126 7.292794 8.742156 34 H 3.872260 4.586884 6.223996 6.564660 7.930264 35 H 6.002079 7.058729 9.139127 8.880040 9.911962 36 H 1.080632 2.084620 4.447388 3.859269 4.914079 37 H 4.825869 3.477379 1.077253 2.228795 2.931822 38 H 6.189490 4.830573 2.704534 2.735818 2.158876 39 H 8.136247 6.858595 5.045125 4.639525 3.393920 40 H 6.934805 6.175697 5.899604 4.611859 3.394842 41 H 4.462745 3.765870 4.056684 2.659362 2.141741 42 H 2.688664 3.879697 6.077021 5.891166 7.084748 43 H 2.822173 3.550691 5.272869 5.466781 6.788176 26 27 28 29 30 26 C 0.000000 27 C 1.382219 0.000000 28 C 2.403491 1.397449 0.000000 29 C 2.785029 2.423232 1.398017 0.000000 30 C 2.412131 2.784389 2.402998 1.381439 0.000000 31 C 3.708133 2.445127 1.428035 2.447023 3.708545 32 H 12.432131 13.669016 13.856462 12.833549 11.512349 33 H 9.610752 10.960471 11.502012 10.794402 9.422564 34 H 8.928910 10.206372 10.585480 9.765228 8.424163 35 H 11.151738 12.174871 12.089703 10.961031 9.819201 36 H 6.237184 7.306120 7.293622 6.204566 4.908606 37 H 2.875620 4.205850 5.250752 5.290025 4.303568 38 H 1.080316 2.124404 3.376128 3.865256 3.398021 39 H 2.141282 1.079894 2.150903 3.400730 3.864264 40 H 3.865061 3.400577 2.151214 1.080053 2.141310 41 H 3.386469 3.864014 3.386052 2.140240 1.079706 42 H 8.282219 9.430927 9.542564 8.528790 7.244155 43 H 7.789897 9.043156 9.407050 8.602068 7.276413 31 32 33 34 35 31 C 0.000000 32 H 15.208898 0.000000 33 H 12.921589 4.153803 0.000000 34 H 11.969982 4.998032 3.572691 0.000000 35 H 13.295036 5.617628 7.026160 4.250655 0.000000 36 H 8.609273 6.642589 5.407003 4.508369 5.822776 37 H 6.580992 10.682246 7.331371 6.969583 10.061905 38 H 4.567534 12.456411 9.350692 8.838647 11.424928 39 H 2.664816 14.566611 11.686654 11.014770 13.136723 40 H 2.667184 13.152998 11.410613 10.282533 11.083510 41 H 4.584262 10.742722 8.974632 7.877356 8.964067 42 H 10.864979 4.577616 3.827596 4.525319 6.131806 43 H 10.782754 5.145991 2.780436 4.435450 7.178808 36 37 38 39 40 36 H 0.000000 37 H 5.521759 0.000000 38 H 6.588980 2.204010 0.000000 39 H 8.303730 4.647354 2.447178 0.000000 40 H 6.527513 6.311420 4.945256 4.291007 0.000000 41 H 4.101017 4.784363 4.287142 4.943904 2.473349 42 H 2.672335 7.047558 8.448814 10.359437 8.868380 43 H 3.377141 6.094643 7.738983 9.859467 9.135051 41 42 43 41 H 0.000000 42 H 6.508927 0.000000 43 H 6.764591 1.779752 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355677 0.0584686 0.0556982 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6084529584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5732461373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000345 -0.000166 0.000092 Rot= 1.000000 0.000003 -0.000000 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 2699. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1694 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2699. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2700 2472. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152340 A.U. after 7 cycles NFock= 7 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 -0.000002906 -0.000006189 0.000004703 2 9 0.000002264 0.000002824 0.000001899 3 9 0.000003160 0.000000461 0.000001162 4 8 -0.000009084 -0.000016058 0.000001571 5 1 0.000004381 0.000000868 -0.000002606 6 7 0.000001744 0.000001108 -0.000003827 7 7 0.000003756 -0.000008186 -0.000002565 8 7 -0.000010292 -0.000007946 -0.000002587 9 7 0.000003348 -0.000001288 -0.000011845 10 7 0.000003197 0.000000693 0.000003420 11 6 -0.000004857 0.000008759 -0.000008924 12 6 0.000000657 0.000002466 0.000006065 13 6 -0.000008198 -0.000004471 0.000005963 14 6 0.000014209 0.000022919 -0.000004778 15 6 0.000001916 -0.000014130 0.000011825 16 6 -0.000002534 0.000008210 -0.000003384 17 6 -0.000007182 -0.000007530 -0.000005234 18 6 0.000002456 0.000007252 0.000004696 19 6 0.000002944 0.000001457 0.000005112 20 6 -0.000006272 0.000008192 -0.000009536 21 6 -0.000006105 -0.000003703 -0.000003417 22 6 -0.000002887 0.000008700 0.000010337 23 6 0.000003653 0.000004200 -0.000008151 24 6 -0.000002468 -0.000005264 0.000008073 25 6 0.000001320 0.000001184 0.000000179 26 6 0.000002382 -0.000003112 -0.000003956 27 6 0.000000687 0.000000434 0.000004639 28 6 0.000002986 -0.000001272 0.000000173 29 6 0.000001977 0.000003429 0.000000837 30 6 0.000002380 -0.000001451 -0.000000060 31 6 0.000003199 -0.000002753 -0.000002443 32 1 -0.000001763 -0.000000463 -0.000001575 33 1 -0.000003868 0.000001095 0.000000469 34 1 -0.000001737 0.000000328 0.000003272 35 1 -0.000003052 0.000000116 0.000001483 36 1 0.000000715 0.000000322 0.000000605 37 1 0.000000167 -0.000000997 -0.000000636 38 1 0.000000410 0.000000401 0.000000564 39 1 0.000002072 -0.000000455 -0.000000971 40 1 0.000003180 -0.000001291 0.000000350 41 1 0.000001532 0.000000041 0.000001261 42 1 0.000002526 -0.000000858 -0.000000714 43 1 -0.000000015 0.000001959 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022919 RMS 0.000005246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015811 RMS 0.000002488 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.24D-08 DEPred=-9.52D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.17D-03 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00097 0.00516 0.00630 0.01138 0.01187 Eigenvalues --- 0.01251 0.01404 0.01537 0.01636 0.01838 Eigenvalues --- 0.01859 0.01900 0.02074 0.02118 0.02121 Eigenvalues --- 0.02128 0.02182 0.02188 0.02215 0.02223 Eigenvalues --- 0.02225 0.02230 0.02253 0.02258 0.02261 Eigenvalues --- 0.02272 0.02335 0.02363 0.02385 0.02468 Eigenvalues --- 0.02518 0.02548 0.02581 0.03919 0.05329 Eigenvalues --- 0.05525 0.05771 0.06550 0.06641 0.07363 Eigenvalues --- 0.08038 0.08240 0.09288 0.12032 0.12787 Eigenvalues --- 0.15740 0.15862 0.15970 0.16000 0.16002 Eigenvalues --- 0.16003 0.16011 0.16039 0.16053 0.16142 Eigenvalues --- 0.16303 0.16745 0.20271 0.22036 0.22082 Eigenvalues --- 0.22993 0.23264 0.23443 0.23644 0.23811 Eigenvalues --- 0.24051 0.24103 0.24890 0.24975 0.24986 Eigenvalues --- 0.25041 0.25189 0.25846 0.26000 0.26511 Eigenvalues --- 0.28003 0.28591 0.32961 0.33928 0.34911 Eigenvalues --- 0.35312 0.35459 0.35486 0.35800 0.35807 Eigenvalues --- 0.35878 0.35927 0.35977 0.36079 0.36168 Eigenvalues --- 0.36323 0.36438 0.37143 0.38656 0.40562 Eigenvalues --- 0.41090 0.41403 0.42220 0.42610 0.42961 Eigenvalues --- 0.44218 0.45128 0.45877 0.46136 0.46500 Eigenvalues --- 0.47203 0.47244 0.47285 0.47937 0.49241 Eigenvalues --- 0.50289 0.51204 0.52296 0.52523 0.53513 Eigenvalues --- 0.54317 0.54746 0.55100 0.55769 0.57188 Eigenvalues --- 0.61129 0.72466 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.63880685D-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: 1.45206 -0.45206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021293 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 3.33983 0.00000 0.00002 0.00002 0.00004 3.33986 R2 3.17942 -0.00001 0.00001 -0.00001 -0.00001 3.17941 R3 2.54468 -0.00000 -0.00001 -0.00001 -0.00002 2.54466 R4 2.59306 0.00000 0.00001 0.00001 0.00002 2.59308 R5 1.82334 -0.00001 -0.00000 -0.00001 -0.00001 1.82333 R6 2.66151 0.00002 0.00001 0.00003 0.00004 2.66156 R7 2.56505 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48904 0.00001 -0.00001 0.00001 -0.00000 2.48904 R9 2.55376 0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 0.00000 -0.00000 2.48871 R11 2.54072 -0.00001 0.00000 -0.00001 -0.00001 2.54071 R12 2.71874 0.00001 -0.00000 0.00001 0.00001 2.71875 R13 2.52941 -0.00001 -0.00001 -0.00001 -0.00003 2.52938 R14 2.52530 0.00000 0.00000 0.00001 0.00001 2.52531 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 -0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 -0.00000 -0.00000 -0.00000 2.03327 R18 2.91956 -0.00001 -0.00003 -0.00002 -0.00005 2.91951 R19 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 -0.00000 -0.00000 -0.00000 2.05626 R21 2.94605 -0.00001 0.00001 -0.00003 -0.00002 2.94603 R22 2.77891 -0.00000 0.00001 0.00000 0.00001 2.77892 R23 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R24 2.62754 0.00001 0.00000 0.00002 0.00002 2.62756 R25 2.61336 -0.00000 -0.00000 -0.00000 -0.00000 2.61336 R26 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R27 2.63263 0.00001 0.00001 0.00001 0.00002 2.63265 R28 2.60764 0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05110 0.00000 -0.00000 0.00000 0.00000 2.05110 R30 2.57684 -0.00000 -0.00001 -0.00001 -0.00002 2.57683 R31 2.60689 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R33 2.64383 -0.00000 -0.00001 -0.00000 -0.00001 2.64382 R34 2.03571 0.00000 -0.00000 0.00000 -0.00000 2.03571 R35 2.77399 -0.00000 0.00000 -0.00000 -0.00000 2.77399 R36 2.64027 -0.00000 -0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 -0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 0.00000 2.64080 R41 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69860 -0.00000 -0.00000 -0.00000 -0.00001 2.69859 R44 2.61054 0.00000 -0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55300 -0.00000 -0.00000 -0.00001 -0.00001 1.55299 A2 1.90466 0.00000 -0.00000 0.00001 0.00001 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 0.00000 1.78868 A4 1.78475 0.00001 -0.00000 0.00001 0.00001 1.78476 A5 1.91566 -0.00000 0.00000 -0.00001 -0.00000 1.91565 A6 2.10568 0.00000 -0.00001 0.00000 -0.00001 2.10568 A7 2.25449 0.00000 0.00002 0.00002 0.00004 2.25452 A8 1.95772 -0.00000 0.00001 0.00000 0.00001 1.95772 A9 2.01082 -0.00001 0.00000 -0.00001 -0.00001 2.01081 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12166 0.00000 -0.00000 0.00001 0.00000 2.12166 A12 1.92474 0.00000 -0.00000 0.00001 0.00000 1.92474 A13 2.21921 0.00000 0.00000 0.00001 0.00001 2.21922 A14 2.13923 -0.00000 -0.00000 -0.00001 -0.00001 2.13922 A15 1.93187 -0.00000 -0.00001 -0.00000 -0.00001 1.93186 A16 1.87834 -0.00000 -0.00001 -0.00001 -0.00002 1.87832 A17 1.91781 0.00000 0.00001 -0.00000 0.00001 1.91782 A18 1.92740 0.00000 -0.00000 0.00002 0.00002 1.92742 A19 1.88723 0.00000 0.00001 0.00001 0.00002 1.88725 A20 1.92149 -0.00000 -0.00000 -0.00002 -0.00002 1.92147 A21 1.83216 -0.00000 -0.00001 -0.00000 -0.00001 1.83214 A22 1.94890 0.00000 0.00001 -0.00001 -0.00000 1.94889 A23 1.95838 -0.00000 -0.00000 -0.00000 -0.00001 1.95837 A24 1.91833 0.00000 0.00001 0.00003 0.00005 1.91838 A25 1.95844 0.00001 0.00005 0.00004 0.00009 1.95854 A26 1.84962 -0.00001 -0.00005 -0.00005 -0.00010 1.84952 A27 2.09272 0.00000 0.00001 0.00001 0.00002 2.09274 A28 2.12060 0.00000 -0.00001 0.00000 -0.00000 2.12059 A29 2.06648 -0.00000 -0.00000 -0.00001 -0.00002 2.06646 A30 2.06922 0.00000 0.00000 0.00001 0.00001 2.06923 A31 2.13813 -0.00000 -0.00001 -0.00001 -0.00003 2.13811 A32 2.07396 0.00000 0.00001 0.00000 0.00001 2.07398 A33 2.06356 0.00000 0.00001 0.00000 0.00001 2.06356 A34 2.08920 0.00000 -0.00000 0.00001 0.00001 2.08921 A35 2.12910 -0.00000 -0.00001 -0.00001 -0.00002 2.12909 A36 2.07439 0.00000 0.00001 0.00001 0.00001 2.07441 A37 2.06214 -0.00000 -0.00001 -0.00002 -0.00002 2.06212 A38 2.14531 0.00000 0.00000 0.00001 0.00001 2.14532 A39 2.07944 -0.00000 -0.00000 -0.00001 -0.00002 2.07942 A40 2.04369 -0.00000 -0.00001 -0.00001 -0.00002 2.04367 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14247 0.00000 0.00001 0.00001 0.00002 2.14249 A43 2.22753 0.00000 -0.00000 0.00002 0.00002 2.22754 A44 2.04294 -0.00000 -0.00001 -0.00001 -0.00002 2.04293 A45 2.01261 -0.00000 0.00001 -0.00001 0.00000 2.01262 A46 1.96763 0.00000 -0.00000 0.00000 -0.00000 1.96763 A47 2.19286 -0.00000 -0.00001 0.00000 -0.00001 2.19285 A48 2.12141 -0.00000 0.00001 -0.00000 0.00001 2.12142 A49 1.95074 0.00000 0.00000 0.00001 0.00001 1.95075 A50 2.10095 -0.00000 -0.00001 -0.00001 -0.00001 2.10094 A51 2.23147 -0.00000 0.00000 -0.00001 -0.00000 2.23147 A52 1.99566 -0.00000 -0.00000 -0.00001 -0.00001 1.99565 A53 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A54 2.18945 0.00000 0.00000 0.00001 0.00001 2.18946 A55 2.12131 -0.00000 0.00001 -0.00001 -0.00000 2.12131 A56 2.07962 0.00000 -0.00000 0.00000 -0.00000 2.07962 A57 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08226 A58 2.10422 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10675 0.00000 0.00000 0.00000 0.00001 2.10676 A60 2.07221 -0.00000 -0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 0.00000 2.08896 A62 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A63 2.09373 0.00000 -0.00000 0.00000 0.00000 2.09373 A64 2.09767 0.00000 -0.00000 0.00000 0.00000 2.09767 A65 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A67 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09318 0.00000 -0.00000 0.00000 0.00000 2.09318 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10474 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07825 0.00000 -0.00000 0.00000 -0.00000 2.07825 A72 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A73 3.14128 0.00000 0.00000 0.00000 0.00001 3.14129 A74 3.14129 0.00000 -0.00003 0.00001 -0.00003 3.14126 D1 -0.00482 -0.00000 0.00002 0.00001 0.00002 -0.00480 D2 3.08274 -0.00000 -0.00002 -0.00000 -0.00002 3.08271 D3 0.00053 0.00000 -0.00001 -0.00001 -0.00002 0.00050 D4 3.13508 0.00000 0.00001 -0.00001 0.00001 3.13509 D5 -2.85116 0.00000 -0.00010 0.00014 0.00004 -2.85112 D6 -0.77332 0.00000 -0.00009 0.00018 0.00008 -0.77324 D7 1.30045 -0.00000 -0.00016 0.00010 -0.00006 1.30039 D8 0.00355 0.00000 -0.00002 0.00007 0.00004 0.00359 D9 3.13761 -0.00000 0.00000 -0.00000 0.00000 3.13761 D10 -0.01198 -0.00000 0.00002 -0.00002 0.00000 -0.01197 D11 3.13251 -0.00000 -0.00001 -0.00003 -0.00004 3.13247 D12 -0.01329 0.00000 -0.00000 0.00007 0.00006 -0.01323 D13 -3.03628 -0.00000 -0.00010 -0.00004 -0.00015 -3.03642 D14 0.00602 -0.00000 0.00002 -0.00008 -0.00006 0.00596 D15 -3.12817 -0.00000 -0.00001 -0.00001 -0.00003 -3.12820 D16 0.01674 -0.00000 -0.00001 -0.00003 -0.00004 0.01669 D17 -3.12759 -0.00000 0.00001 -0.00002 -0.00000 -3.12760 D18 3.02664 0.00000 0.00010 0.00009 0.00018 3.02682 D19 -0.11769 0.00000 0.00012 0.00010 0.00022 -0.11747 D20 1.75269 0.00000 0.00008 0.00008 0.00017 1.75286 D21 -0.35500 -0.00000 0.00009 0.00006 0.00016 -0.35484 D22 -2.44728 0.00000 0.00010 0.00009 0.00019 -2.44709 D23 -1.24476 -0.00000 -0.00004 -0.00005 -0.00008 -1.24484 D24 2.93074 -0.00000 -0.00002 -0.00007 -0.00009 2.93065 D25 0.83845 0.00000 -0.00002 -0.00004 -0.00006 0.83839 D26 0.00793 0.00000 -0.00001 -0.00000 -0.00001 0.00791 D27 -3.08214 0.00000 0.00003 0.00000 0.00003 -3.08211 D28 -0.00765 0.00000 0.00000 -0.00000 -0.00000 -0.00765 D29 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D30 1.21204 -0.00000 0.00000 -0.00003 -0.00002 1.21202 D31 -0.88619 -0.00000 -0.00001 -0.00003 -0.00004 -0.88623 D32 -2.93960 0.00000 0.00002 -0.00001 0.00001 -2.93960 D33 -2.99286 -0.00000 -0.00001 -0.00002 -0.00004 -2.99289 D34 1.19209 -0.00000 -0.00002 -0.00003 -0.00005 1.19204 D35 -0.86132 0.00000 0.00001 -0.00001 -0.00000 -0.86133 D36 -0.88950 -0.00000 -0.00001 -0.00003 -0.00004 -0.88953 D37 -2.98773 -0.00000 -0.00002 -0.00003 -0.00005 -2.98778 D38 1.24204 0.00000 0.00001 -0.00001 -0.00001 1.24203 D39 -0.06807 0.00000 0.00004 0.00004 0.00007 -0.06800 D40 -3.11982 0.00000 0.00006 0.00000 0.00006 -3.11976 D41 1.95787 -0.00000 0.00004 0.00005 0.00008 1.95796 D42 -1.09387 -0.00000 0.00006 0.00001 0.00007 -1.09380 D43 -2.20543 0.00000 0.00007 0.00008 0.00015 -2.20528 D44 1.02601 0.00000 0.00009 0.00005 0.00014 1.02615 D45 0.09536 0.00000 0.00000 0.00000 0.00001 0.09536 D46 -3.03023 0.00000 0.00003 0.00000 0.00003 -3.03020 D47 -1.96264 0.00000 -0.00002 -0.00002 -0.00003 -1.96267 D48 1.19495 0.00000 0.00001 -0.00001 -0.00001 1.19495 D49 2.22667 -0.00000 -0.00002 -0.00005 -0.00007 2.22660 D50 -0.89892 -0.00000 -0.00000 -0.00005 -0.00005 -0.89897 D51 -3.08351 -0.00000 0.00002 -0.00004 -0.00001 -3.08353 D52 -0.00842 0.00000 0.00001 -0.00001 -0.00000 -0.00843 D53 -0.02901 -0.00000 0.00000 -0.00000 0.00000 -0.02900 D54 3.04608 0.00000 -0.00001 0.00002 0.00001 3.04610 D55 0.04664 0.00000 -0.00001 0.00004 0.00003 0.04667 D56 3.13702 0.00000 -0.00003 0.00008 0.00005 3.13706 D57 -3.00641 0.00000 0.00001 0.00000 0.00002 -3.00640 D58 0.08397 0.00000 -0.00001 0.00004 0.00003 0.08400 D59 3.13728 -0.00000 0.00000 -0.00002 -0.00001 3.13727 D60 -0.05970 -0.00000 -0.00000 -0.00004 -0.00005 -0.05975 D61 0.05970 -0.00000 0.00002 -0.00004 -0.00002 0.05968 D62 -3.13728 -0.00000 0.00001 -0.00007 -0.00005 -3.13733 D63 -3.10135 0.00000 0.00001 0.00002 0.00003 -3.10133 D64 0.09420 0.00000 0.00001 0.00005 0.00006 0.09426 D65 0.09642 0.00000 0.00001 0.00005 0.00006 0.09648 D66 -2.99121 0.00000 0.00002 0.00008 0.00010 -2.99112 D67 -0.04187 -0.00000 -0.00002 -0.00001 -0.00003 -0.04190 D68 3.04304 -0.00000 -0.00003 -0.00004 -0.00007 3.04298 D69 3.04113 -0.00000 -0.00001 0.00000 -0.00000 3.04113 D70 -0.04777 -0.00000 0.00002 -0.00004 -0.00002 -0.04779 D71 0.09108 -0.00000 0.00009 0.00002 0.00011 0.09119 D72 -3.10899 -0.00000 0.00004 0.00001 0.00006 -3.10893 D73 -3.06627 0.00000 0.00007 0.00002 0.00008 -3.06619 D74 0.01684 0.00000 0.00002 0.00001 0.00003 0.01687 D75 0.00391 -0.00000 0.00001 0.00001 0.00002 0.00393 D76 3.13485 -0.00000 0.00001 0.00001 0.00002 3.13487 D77 -3.12999 -0.00000 -0.00002 0.00001 -0.00001 -3.13000 D78 0.00095 0.00000 -0.00002 0.00001 -0.00001 0.00094 D79 -3.08020 -0.00000 -0.00017 0.00004 -0.00013 -3.08033 D80 0.06220 -0.00000 -0.00016 0.00004 -0.00013 0.06207 D81 0.07261 -0.00000 -0.00017 0.00004 -0.00013 0.07249 D82 -3.06817 -0.00000 -0.00017 0.00004 -0.00012 -3.06830 D83 -3.13836 -0.00000 0.00000 -0.00000 0.00000 -3.13836 D84 0.00848 -0.00000 -0.00001 0.00000 -0.00001 0.00847 D85 0.00242 -0.00000 -0.00000 -0.00000 -0.00000 0.00242 D86 -3.13392 -0.00000 -0.00001 0.00000 -0.00001 -3.13393 D87 3.13857 0.00000 -0.00000 0.00000 0.00000 3.13857 D88 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D91 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D93 3.13562 0.00000 0.00001 -0.00000 0.00001 3.13563 D94 -0.00437 0.00000 0.00001 -0.00000 0.00000 -0.00436 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D97 3.13900 0.00000 0.00001 0.00000 0.00001 3.13901 D98 -0.00205 0.00000 0.00001 0.00000 0.00001 -0.00205 D99 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001067 0.000006 NO RMS Displacement 0.000213 0.000004 NO Predicted change in Energy=-4.739393D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234379 5.337701 7.763034 2 9 0 -0.207269 7.359623 1.446123 3 9 0 3.021438 10.099891 4.842801 4 8 0 2.777555 5.894650 5.090779 5 1 0 1.832897 5.707275 5.031784 6 7 0 4.858010 6.236769 1.510136 7 7 0 4.811968 8.239322 2.552914 8 7 0 4.709412 7.232397 3.448370 9 7 0 1.913184 7.710855 8.767415 10 7 0 -0.152007 9.184060 15.913987 11 6 0 4.902548 7.589770 1.410863 12 6 0 4.726445 6.050649 2.807410 13 6 0 4.458047 7.509222 4.837629 14 6 0 2.967293 7.287563 5.177270 15 6 0 2.070769 8.054856 4.158495 16 6 0 1.280592 7.344916 3.255468 17 6 0 0.549700 8.052083 2.318341 18 6 0 0.527133 9.444891 2.297898 19 6 0 1.345735 10.136997 3.166815 20 6 0 2.114351 9.440530 4.052004 21 6 0 2.614873 7.815174 6.503888 22 6 0 2.246148 7.099577 7.624160 23 6 0 1.783929 5.497912 9.376149 24 6 0 1.659226 6.840537 9.749169 25 6 0 1.273420 7.321708 11.081255 26 6 0 1.071996 6.440537 12.146641 27 6 0 0.705244 6.915468 13.391818 28 6 0 0.535597 8.288876 13.586326 29 6 0 0.736863 9.179007 12.527263 30 6 0 1.103044 8.693958 11.286695 31 6 0 0.156194 8.783233 14.871215 32 1 0 5.011125 8.109579 0.473632 33 1 0 4.643901 5.110368 3.323893 34 1 0 1.264791 6.266361 3.221864 35 1 0 -0.174507 9.935941 1.631070 36 1 0 2.629289 8.888847 6.625478 37 1 0 1.621642 4.624655 9.985705 38 1 0 1.204293 5.376458 12.015053 39 1 0 0.551154 6.231362 14.213050 40 1 0 0.604939 10.239698 12.682325 41 1 0 1.260401 9.371629 10.461005 42 1 0 4.739096 8.538906 5.022894 43 1 0 5.050162 6.842193 5.460916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067756 0.000000 3 F 5.641426 5.428724 0.000000 4 O 2.783197 4.933440 4.219600 0.000000 5 H 2.785230 4.444040 4.554495 0.964867 0.000000 6 N 6.840358 5.188637 5.422488 4.155279 4.672652 7 N 6.496824 5.214557 3.451275 4.009623 4.629354 8 N 5.322780 5.310267 3.607800 2.866905 3.620433 9 N 2.596885 7.630269 4.726343 4.190870 4.239779 10 N 9.323484 14.582548 11.553383 11.685221 11.595268 11 C 7.248519 5.115119 4.649461 4.575020 5.106624 12 C 5.592576 5.282807 4.842131 3.006041 3.665837 13 C 4.268278 5.769737 2.962337 2.344137 3.190003 14 C 3.320437 4.899438 2.832665 1.408435 1.950726 15 C 4.516902 3.609677 2.356738 2.456662 2.516019 16 C 5.025612 2.342578 3.624923 2.777145 2.478348 17 C 6.312742 1.346576 4.083615 4.159840 3.808870 18 C 7.046376 2.369221 3.623137 5.046661 4.811333 19 C 6.704340 3.617514 2.370293 4.873321 4.830929 20 C 5.533476 4.063337 1.372198 3.753952 3.869932 21 C 2.805013 5.809733 2.853846 2.389928 2.687344 22 C 1.767380 6.652445 4.164002 2.855217 2.971481 23 C 1.682472 8.385472 6.577301 4.416910 4.349683 24 C 2.556178 8.526067 6.045780 4.883232 4.854706 25 C 3.983756 9.748314 7.049267 6.339142 6.286136 26 C 4.667268 10.815836 8.398647 7.279568 7.192902 27 C 6.042417 11.988727 9.412279 8.616484 8.521825 28 C 6.745815 12.198356 9.268679 9.106757 9.029278 29 C 6.300481 11.269126 8.069588 8.381689 8.332852 30 C 4.996055 10.016697 6.868817 7.002106 6.969712 31 C 8.168034 13.505253 10.512483 10.529596 10.444485 32 H 8.278225 5.360953 5.197099 5.586840 6.053837 33 H 5.056031 5.667364 5.462125 2.687048 3.342892 34 H 4.735476 2.552536 4.517655 2.432995 1.977658 35 H 8.034147 2.583156 4.533890 6.084100 5.785857 36 H 3.749751 6.100025 2.190512 3.367863 3.646437 37 H 2.413327 9.151471 7.641145 5.187420 5.075237 38 H 4.375185 10.845631 8.778042 7.119638 7.019304 39 H 6.725666 12.839104 10.434049 9.396067 9.285106 40 H 7.133307 11.627843 8.204702 9.012839 8.976721 41 H 4.949773 9.352557 5.932607 6.574988 6.575081 42 H 4.902009 6.216955 2.327973 3.293074 4.057611 43 H 3.935973 6.635276 3.887208 2.489896 3.438457 6 7 8 9 10 6 N 0.000000 7 N 2.258258 0.000000 8 N 2.184058 1.351391 0.000000 9 N 7.969507 6.877663 6.028271 0.000000 10 N 15.532473 14.284672 13.521612 7.583458 0.000000 11 C 1.357369 1.316968 2.077608 7.941651 15.441208 12 C 1.317145 2.205079 1.344488 6.796498 14.331780 13 C 3.584874 2.424506 1.438700 4.686171 12.113768 14 C 4.257565 3.346030 2.455019 3.765563 11.340362 15 C 4.252994 3.182152 2.853621 4.624426 12.016964 16 C 4.131839 3.710009 3.436085 5.560185 12.871399 17 C 4.744480 4.272822 4.387716 6.600461 13.660724 18 C 5.446936 4.458502 4.869310 6.839786 13.635510 19 C 5.503858 3.999102 4.453123 6.129836 12.870187 20 C 4.924718 3.311693 3.460429 5.026664 12.079272 21 C 5.697420 4.540630 3.750055 2.372089 9.903506 22 C 6.704294 5.796549 4.850003 1.338491 8.877919 23 C 8.477621 7.952414 6.834139 2.298778 7.751055 24 C 8.858805 7.980129 7.011223 1.336334 6.839419 25 C 10.277777 9.278789 8.371078 2.431992 5.371732 26 C 11.292062 10.452876 9.461382 3.706814 4.818506 27 C 12.604780 11.666174 10.724083 4.845292 3.498961 28 C 12.989564 11.833258 11.014310 5.045171 2.586921 29 C 12.125086 10.815596 10.099343 4.204242 3.501431 30 C 10.757261 9.499565 8.751079 2.823046 4.819459 31 C 14.391317 13.180008 12.394284 6.441536 1.158889 32 H 2.145973 2.092824 3.116014 8.862452 16.316158 33 H 2.145772 3.226919 2.126685 6.622030 14.075019 34 H 3.980216 4.113701 3.584682 5.767158 13.100010 35 H 6.246977 5.347265 5.870638 7.761242 14.302711 36 H 6.177980 4.666020 4.143037 2.547228 9.700472 37 H 9.214568 8.859480 7.685792 3.330744 7.686256 38 H 11.155405 10.523468 9.440255 4.061906 5.615966 39 H 13.413168 12.575580 11.583243 5.805081 3.479375 40 H 12.606739 11.149240 10.543077 4.840771 3.482955 41 H 10.143382 8.742634 8.102409 2.460191 5.636053 42 H 4.201601 2.489149 2.046210 4.763705 11.956380 43 H 4.001516 3.234993 2.078151 4.639843 11.908552 11 12 13 14 15 11 C 0.000000 12 C 2.085725 0.000000 13 C 3.456414 2.514213 0.000000 14 C 4.245276 3.200127 1.544939 0.000000 15 C 3.973004 3.590946 2.541266 1.558973 0.000000 16 C 4.071988 3.708070 3.553372 2.557650 1.394222 17 C 4.470406 4.657265 4.681526 3.821351 2.387431 18 C 4.834518 5.423532 5.064497 4.347324 2.788697 19 C 4.714091 5.315695 4.402648 3.845862 2.417523 20 C 4.263212 4.456831 3.136888 2.574684 1.390443 21 C 5.587770 4.608279 2.503460 1.470540 2.419580 22 C 6.775087 5.518442 3.581209 2.557862 3.599187 23 C 8.806102 7.218882 5.638655 4.715272 5.817573 24 C 8.978186 7.630188 5.692430 4.776309 5.735814 25 C 10.332420 9.055135 7.011409 6.142264 7.006987 26 C 11.456474 10.036346 8.125828 7.271983 8.210606 27 C 12.712802 11.355512 9.360033 8.528430 9.403037 28 C 12.953799 11.779554 9.619416 8.810675 9.554869 29 C 11.977185 10.962615 8.704358 7.910421 8.548642 30 C 10.638963 9.592414 7.365466 6.540523 7.221923 31 C 14.322476 13.186721 10.990991 10.203523 10.906810 32 H 1.077215 3.125181 4.439684 5.193955 4.714542 33 H 3.142294 1.075963 2.842611 3.314544 3.998447 34 H 4.273689 3.493043 3.788441 2.786571 2.173843 35 H 5.597275 6.363850 6.134455 5.427738 3.868801 36 H 5.835025 5.199142 2.905877 2.185329 2.663360 37 H 9.648014 7.949917 6.547412 5.658878 6.776752 38 H 11.446601 9.881335 8.164006 7.315447 8.345663 39 H 13.589551 12.147195 10.236955 9.412683 10.330945 40 H 12.350604 11.491253 9.156483 8.403669 8.920642 41 H 9.916921 9.034372 6.731704 5.930823 6.489392 42 H 3.738228 3.331660 1.083310 2.174621 2.846306 43 H 4.121115 2.787908 1.088125 2.148757 3.470394 16 17 18 19 20 16 C 0.000000 17 C 1.382930 0.000000 18 C 2.427867 1.393140 0.000000 19 C 2.794248 2.387561 1.379905 0.000000 20 C 2.391908 2.716892 2.365622 1.363597 0.000000 21 C 3.543118 4.673315 4.970412 4.258830 2.983964 22 C 4.480844 5.651276 6.068326 5.468509 4.272907 23 C 6.413074 7.606561 8.201208 7.763309 6.633245 24 C 6.524256 7.610263 7.974066 7.368332 6.278916 25 C 7.825825 8.823031 9.067095 8.400562 7.389651 26 C 8.939484 9.973232 10.311196 9.714733 8.695379 27 C 10.161744 11.132744 11.380016 10.739608 9.777200 28 C 10.400611 11.270482 11.347469 10.613109 9.732527 29 C 9.467086 10.272637 10.234969 9.429022 8.590453 30 C 8.145677 9.008306 9.038476 8.250680 7.343083 31 C 11.758343 12.580306 12.596178 11.842326 11.014616 32 H 4.715951 4.828102 5.021672 4.979834 4.792440 33 H 4.038531 5.140749 6.065355 6.014115 5.067452 34 H 1.079194 2.125209 3.391298 3.871874 3.389134 35 H 3.386649 2.132073 1.085397 2.170269 3.368266 36 H 3.944576 4.855542 4.843159 3.894578 2.681843 37 H 7.267202 8.466688 9.139749 8.772646 7.657952 38 H 8.978361 10.080361 10.556220 10.048585 8.986380 39 H 11.038147 12.033252 12.340916 11.743282 10.769829 40 H 9.884428 10.592492 10.415090 9.544855 8.797695 41 H 7.485168 8.279449 8.196302 7.334731 6.466009 42 H 4.063331 5.010254 5.097749 4.184953 2.940211 43 H 4.396180 5.620834 6.102173 5.462730 4.165979 21 22 23 24 25 21 C 0.000000 22 C 1.379509 0.000000 23 C 3.782863 2.418355 0.000000 24 C 3.520657 2.219739 1.399048 0.000000 25 C 4.795340 3.598200 2.548379 1.467932 0.000000 26 C 6.009222 4.718665 3.011812 2.500542 1.397170 27 C 7.204147 5.972785 4.393020 3.766243 2.413827 28 C 7.396534 6.315682 5.203211 4.252529 2.784813 29 C 6.455076 5.535557 4.957452 3.746599 2.414207 30 C 5.092458 4.154865 3.785301 2.471537 1.397965 31 C 8.774645 7.728028 6.605952 5.680540 4.212844 32 H 6.495590 7.732739 9.822953 9.943906 11.274433 33 H 4.641691 5.310223 6.705179 7.292869 8.742243 34 H 3.872109 4.586668 6.223764 6.564370 7.929934 35 H 6.001887 7.058446 9.138808 8.879618 9.911442 36 H 1.080632 2.084623 4.447389 3.859280 4.914087 37 H 4.825865 3.477376 1.077253 2.228788 2.931822 38 H 6.189508 4.830584 2.704541 2.735822 2.158878 39 H 8.136251 6.858591 5.045126 4.639521 3.393916 40 H 6.934784 6.175675 5.899606 4.611857 3.394843 41 H 4.462725 3.765847 4.056683 2.659361 2.141741 42 H 2.688764 3.879825 6.077128 5.891326 7.084928 43 H 2.822254 3.550826 5.272990 5.466952 6.788366 26 27 28 29 30 26 C 0.000000 27 C 1.382220 0.000000 28 C 2.403493 1.397449 0.000000 29 C 2.785033 2.423235 1.398019 0.000000 30 C 2.412132 2.784388 2.402996 1.381437 0.000000 31 C 3.708130 2.445122 1.428032 2.447024 3.708541 32 H 12.432279 13.669164 13.856596 12.833667 11.512468 33 H 9.610865 10.960589 11.502113 10.794479 9.422632 34 H 8.928558 10.205998 10.585101 9.764868 8.423829 35 H 11.151181 12.174252 12.089053 10.960408 9.818643 36 H 6.237197 7.306130 7.293622 6.204558 4.908600 37 H 2.875618 4.205854 5.250760 5.290035 4.303574 38 H 1.080315 2.124402 3.376127 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400733 3.864262 40 H 3.865065 3.400580 2.151216 1.080052 2.141308 41 H 3.386468 3.864013 3.386049 2.140238 1.079705 42 H 8.282424 9.431140 9.542761 8.528959 7.244316 43 H 7.790125 9.043389 9.407257 8.602238 7.276570 31 32 33 34 35 31 C 0.000000 32 H 15.209029 0.000000 33 H 12.921691 4.153806 0.000000 34 H 11.969587 4.998525 3.572830 0.000000 35 H 13.294342 5.618366 7.026297 4.250649 0.000000 36 H 8.609271 6.642711 5.407035 4.508201 5.822523 37 H 6.580997 10.682360 7.331419 6.969368 10.061602 38 H 4.567526 12.456577 9.350827 8.838311 11.424406 39 H 2.664812 14.566765 11.686785 11.014384 13.136084 40 H 2.667190 13.153101 11.410674 10.282175 11.082871 41 H 4.584260 10.742826 8.974674 7.877047 8.963546 42 H 10.865179 4.577566 3.827602 4.525369 6.131857 43 H 10.782963 5.145949 2.780491 4.435535 7.178869 36 37 38 39 40 36 H 0.000000 37 H 5.521759 0.000000 38 H 6.589007 2.204005 0.000000 39 H 8.303742 4.647354 2.447170 0.000000 40 H 6.527495 6.311430 4.945258 4.291010 0.000000 41 H 4.101000 4.784367 4.287144 4.943901 2.473345 42 H 2.672456 7.047650 8.449035 10.359661 8.868530 43 H 3.377222 6.094747 7.739237 9.859718 9.135195 41 42 43 41 H 0.000000 42 H 6.509054 0.000000 43 H 6.764704 1.779736 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355419 0.0584699 0.0556990 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6006980404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5654916973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000124 -0.000061 0.000045 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152340 A.U. after 6 cycles NFock= 6 Conv=0.78D-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 -0.000005369 0.000001974 0.000000617 2 9 -0.000000763 0.000000920 -0.000000835 3 9 -0.000000757 -0.000001966 -0.000001783 4 8 -0.000001782 -0.000004760 0.000003063 5 1 0.000000581 0.000001053 -0.000001230 6 7 -0.000002902 0.000002761 -0.000005062 7 7 -0.000004203 -0.000004431 -0.000003061 8 7 -0.000000816 -0.000004598 -0.000002526 9 7 0.000001312 0.000001074 -0.000004212 10 7 0.000004815 -0.000000354 0.000001460 11 6 0.000001664 0.000004583 -0.000006034 12 6 -0.000002461 0.000001376 0.000008502 13 6 -0.000004623 -0.000002170 0.000003876 14 6 0.000000935 0.000006959 -0.000001625 15 6 0.000001759 -0.000005949 0.000006225 16 6 -0.000001338 0.000004078 -0.000001757 17 6 -0.000003021 0.000000438 0.000000829 18 6 0.000000289 0.000001534 0.000001932 19 6 -0.000000561 0.000002555 0.000001262 20 6 0.000001576 0.000004566 -0.000000436 21 6 0.000000455 -0.000002032 -0.000005975 22 6 0.000001188 -0.000002356 0.000004138 23 6 0.000005103 -0.000000435 -0.000004704 24 6 -0.000003622 -0.000000901 0.000005520 25 6 0.000001327 0.000001833 -0.000000743 26 6 0.000001667 -0.000001586 -0.000001841 27 6 0.000001269 0.000001286 0.000002478 28 6 0.000004306 -0.000002395 -0.000001412 29 6 0.000002025 0.000001300 0.000002304 30 6 0.000002543 -0.000002465 -0.000000849 31 6 0.000000066 -0.000000320 0.000001188 32 1 -0.000001597 -0.000000213 -0.000001876 33 1 -0.000002618 -0.000000346 -0.000000042 34 1 -0.000002981 0.000000437 0.000000136 35 1 -0.000002176 0.000001490 0.000001288 36 1 0.000000586 0.000000782 0.000001250 37 1 0.000000197 -0.000001085 -0.000000227 38 1 0.000000639 -0.000000497 -0.000000029 39 1 0.000001925 -0.000000737 0.000000068 40 1 0.000002970 -0.000000544 0.000000725 41 1 0.000001618 0.000000231 0.000000815 42 1 0.000001078 -0.000000414 -0.000000539 43 1 -0.000000303 -0.000000675 -0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008502 RMS 0.000002659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008036 RMS 0.000001442 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.72D-09 DEPred=-4.74D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.98D-04 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00097 0.00511 0.00613 0.00996 0.01112 Eigenvalues --- 0.01285 0.01420 0.01547 0.01648 0.01838 Eigenvalues --- 0.01861 0.01897 0.02034 0.02081 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02214 0.02223 Eigenvalues --- 0.02225 0.02249 0.02253 0.02258 0.02260 Eigenvalues --- 0.02302 0.02333 0.02368 0.02453 0.02516 Eigenvalues --- 0.02520 0.02574 0.02756 0.03744 0.05329 Eigenvalues --- 0.05523 0.05797 0.06539 0.06701 0.07560 Eigenvalues --- 0.07989 0.08247 0.09233 0.12031 0.12775 Eigenvalues --- 0.15668 0.15878 0.15960 0.15996 0.16001 Eigenvalues --- 0.16003 0.16011 0.16035 0.16100 0.16164 Eigenvalues --- 0.16228 0.16496 0.20086 0.21938 0.22042 Eigenvalues --- 0.22961 0.23091 0.23301 0.23649 0.23804 Eigenvalues --- 0.24005 0.24143 0.24935 0.24959 0.25021 Eigenvalues --- 0.25086 0.25303 0.25843 0.26076 0.26675 Eigenvalues --- 0.28225 0.28508 0.33012 0.33691 0.34916 Eigenvalues --- 0.35041 0.35454 0.35472 0.35795 0.35817 Eigenvalues --- 0.35875 0.35908 0.35954 0.36085 0.36156 Eigenvalues --- 0.36325 0.36434 0.36966 0.38776 0.40503 Eigenvalues --- 0.41162 0.41416 0.42223 0.42259 0.42953 Eigenvalues --- 0.43996 0.45100 0.45656 0.46138 0.46617 Eigenvalues --- 0.47068 0.47256 0.47300 0.47954 0.49317 Eigenvalues --- 0.50426 0.51316 0.52298 0.52531 0.53968 Eigenvalues --- 0.54448 0.54749 0.55282 0.56014 0.57223 Eigenvalues --- 0.60845 0.69662 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.68345758D-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: 1.53325 -0.53325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015168 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 3.33986 -0.00000 0.00002 -0.00001 0.00001 3.33987 R2 3.17941 -0.00000 -0.00000 -0.00001 -0.00001 3.17940 R3 2.54466 0.00000 -0.00001 0.00000 -0.00001 2.54465 R4 2.59308 -0.00000 0.00001 -0.00000 0.00001 2.59308 R5 1.82333 -0.00000 -0.00000 -0.00000 -0.00001 1.82333 R6 2.66156 0.00000 0.00002 0.00000 0.00003 2.66158 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48904 0.00001 -0.00000 0.00001 0.00001 2.48905 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 -0.00000 -0.00000 -0.00000 2.48871 R11 2.54071 -0.00001 -0.00000 -0.00001 -0.00001 2.54071 R12 2.71875 0.00000 0.00001 0.00000 0.00001 2.71876 R13 2.52938 -0.00000 -0.00001 0.00000 -0.00001 2.52937 R14 2.52531 0.00000 0.00001 0.00000 0.00001 2.52531 R15 2.18998 0.00000 0.00000 -0.00000 0.00000 2.18998 R16 2.03564 0.00000 -0.00000 0.00000 0.00000 2.03564 R17 2.03327 0.00000 -0.00000 0.00000 0.00000 2.03327 R18 2.91951 -0.00000 -0.00002 -0.00000 -0.00003 2.91948 R19 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 -0.00000 2.05626 R21 2.94603 -0.00000 -0.00001 -0.00001 -0.00002 2.94601 R22 2.77892 -0.00000 0.00001 -0.00001 -0.00000 2.77892 R23 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R24 2.62756 0.00000 0.00001 0.00001 0.00002 2.62757 R25 2.61336 -0.00000 -0.00000 -0.00000 -0.00000 2.61336 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63265 0.00000 0.00001 -0.00000 0.00001 2.63266 R28 2.60764 0.00000 -0.00000 0.00000 0.00000 2.60764 R29 2.05110 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 -0.00001 0.00000 -0.00001 2.57682 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 -0.00001 0.00001 0.00000 2.64382 R34 2.03571 0.00000 -0.00000 0.00000 0.00000 2.03571 R35 2.77399 -0.00000 -0.00000 -0.00000 -0.00000 2.77399 R36 2.64027 -0.00000 -0.00000 0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R40 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 0.00000 2.64187 R43 2.69859 0.00000 -0.00000 0.00000 -0.00000 2.69859 R44 2.61054 0.00000 -0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 -0.00001 0.00000 -0.00001 1.55298 A2 1.90467 -0.00000 0.00000 -0.00001 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00001 1.78476 A5 1.91565 -0.00000 -0.00000 0.00000 -0.00000 1.91565 A6 2.10568 0.00000 -0.00000 0.00001 0.00000 2.10568 A7 2.25452 -0.00000 0.00002 -0.00001 0.00001 2.25453 A8 1.95772 -0.00000 0.00000 -0.00000 0.00000 1.95773 A9 2.01081 -0.00001 -0.00000 -0.00001 -0.00001 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12166 0.00000 0.00000 0.00001 0.00001 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00001 2.21923 A14 2.13922 -0.00000 -0.00001 -0.00000 -0.00001 2.13921 A15 1.93186 -0.00000 -0.00000 -0.00001 -0.00001 1.93185 A16 1.87832 0.00000 -0.00001 0.00000 -0.00001 1.87832 A17 1.91782 0.00000 0.00000 -0.00000 0.00000 1.91782 A18 1.92742 0.00000 0.00001 0.00001 0.00002 1.92744 A19 1.88725 0.00000 0.00001 0.00000 0.00001 1.88726 A20 1.92147 -0.00000 -0.00001 -0.00000 -0.00001 1.92145 A21 1.83214 -0.00000 -0.00001 -0.00001 -0.00001 1.83213 A22 1.94889 0.00000 -0.00000 0.00001 0.00001 1.94890 A23 1.95837 -0.00000 -0.00000 -0.00002 -0.00003 1.95835 A24 1.91838 0.00000 0.00002 0.00001 0.00004 1.91841 A25 1.95854 0.00000 0.00005 -0.00000 0.00004 1.95858 A26 1.84952 -0.00000 -0.00006 0.00001 -0.00005 1.84947 A27 2.09274 0.00000 0.00001 0.00001 0.00002 2.09276 A28 2.12059 -0.00000 -0.00000 0.00000 -0.00000 2.12059 A29 2.06646 -0.00000 -0.00001 -0.00001 -0.00002 2.06644 A30 2.06923 0.00000 0.00001 0.00000 0.00001 2.06924 A31 2.13811 -0.00000 -0.00001 0.00001 -0.00001 2.13810 A32 2.07398 -0.00000 0.00001 -0.00001 -0.00000 2.07397 A33 2.06356 -0.00000 0.00000 -0.00000 0.00000 2.06357 A34 2.08921 0.00000 0.00000 0.00000 0.00001 2.08922 A35 2.12909 -0.00000 -0.00001 -0.00000 -0.00001 2.12908 A36 2.07441 0.00000 0.00001 0.00000 0.00001 2.07442 A37 2.06212 -0.00000 -0.00001 -0.00000 -0.00002 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00001 2.14532 A39 2.07942 -0.00000 -0.00001 -0.00000 -0.00001 2.07941 A40 2.04367 -0.00000 -0.00001 -0.00000 -0.00001 2.04366 A41 2.09589 0.00000 -0.00000 -0.00000 -0.00000 2.09589 A42 2.14249 0.00000 0.00001 0.00001 0.00002 2.14250 A43 2.22754 -0.00000 0.00001 -0.00001 -0.00000 2.22754 A44 2.04293 0.00000 -0.00001 0.00001 0.00000 2.04293 A45 2.01262 0.00000 0.00000 0.00000 0.00000 2.01262 A46 1.96763 0.00000 -0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 -0.00001 -0.00000 -0.00001 2.19284 A48 2.12142 0.00000 0.00001 0.00000 0.00001 2.12143 A49 1.95075 0.00000 0.00001 0.00000 0.00001 1.95076 A50 2.10094 -0.00000 -0.00001 -0.00000 -0.00001 2.10093 A51 2.23147 -0.00000 -0.00000 0.00000 -0.00000 2.23147 A52 1.99565 -0.00000 -0.00000 -0.00001 -0.00001 1.99564 A53 2.09803 0.00000 -0.00000 0.00000 0.00000 2.09803 A54 2.18946 0.00000 0.00000 0.00000 0.00001 2.18947 A55 2.12131 -0.00000 -0.00000 -0.00000 -0.00000 2.12131 A56 2.07962 0.00000 -0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 -0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 0.00000 -0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A63 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A64 2.09767 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A67 2.08851 -0.00000 -0.00000 -0.00000 -0.00000 2.08851 A68 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 0.00000 2.10475 A71 2.07825 0.00000 -0.00000 0.00000 0.00000 2.07825 A72 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14126 0.00000 -0.00001 0.00003 0.00001 3.14127 D1 -0.00480 -0.00000 0.00001 -0.00009 -0.00008 -0.00488 D2 3.08271 -0.00000 -0.00001 -0.00004 -0.00006 3.08266 D3 0.00050 0.00000 -0.00001 0.00010 0.00009 0.00059 D4 3.13509 0.00000 0.00000 0.00004 0.00004 3.13513 D5 -2.85112 0.00000 0.00002 0.00005 0.00007 -2.85105 D6 -0.77324 0.00000 0.00004 0.00007 0.00011 -0.77313 D7 1.30039 -0.00000 -0.00003 0.00007 0.00004 1.30043 D8 0.00359 -0.00000 0.00002 -0.00009 -0.00007 0.00352 D9 3.13761 0.00000 0.00000 0.00001 0.00001 3.13762 D10 -0.01197 0.00000 0.00000 0.00003 0.00003 -0.01194 D11 3.13247 0.00000 -0.00002 0.00003 0.00001 3.13248 D12 -0.01323 -0.00000 0.00003 -0.00008 -0.00005 -0.01327 D13 -3.03642 -0.00000 -0.00008 -0.00005 -0.00013 -3.03655 D14 0.00596 0.00000 -0.00003 0.00011 0.00007 0.00603 D15 -3.12820 0.00000 -0.00001 0.00001 -0.00000 -3.12820 D16 0.01669 0.00000 -0.00002 0.00003 0.00001 0.01670 D17 -3.12760 0.00000 -0.00000 0.00003 0.00003 -3.12756 D18 3.02682 0.00000 0.00010 -0.00000 0.00009 3.02691 D19 -0.11747 0.00000 0.00012 -0.00000 0.00012 -0.11735 D20 1.75286 0.00000 0.00009 -0.00003 0.00006 1.75292 D21 -0.35484 -0.00000 0.00008 -0.00004 0.00005 -0.35479 D22 -2.44709 -0.00000 0.00010 -0.00003 0.00007 -2.44703 D23 -1.24484 0.00000 -0.00004 0.00001 -0.00003 -1.24487 D24 2.93065 -0.00000 -0.00005 0.00000 -0.00004 2.93061 D25 0.83839 0.00000 -0.00003 0.00001 -0.00003 0.83837 D26 0.00791 0.00000 -0.00001 0.00006 0.00006 0.00797 D27 -3.08211 0.00000 0.00002 0.00001 0.00003 -3.08208 D28 -0.00765 0.00000 -0.00000 0.00001 0.00001 -0.00764 D29 -3.13921 -0.00000 -0.00000 -0.00002 -0.00002 -3.13923 D30 1.21202 0.00000 -0.00001 0.00003 0.00001 1.21203 D31 -0.88623 -0.00000 -0.00002 0.00001 -0.00001 -0.88624 D32 -2.93960 -0.00000 0.00000 -0.00001 -0.00000 -2.93960 D33 -2.99289 0.00000 -0.00002 0.00003 0.00001 -2.99289 D34 1.19204 -0.00000 -0.00003 0.00001 -0.00001 1.19203 D35 -0.86133 -0.00000 -0.00000 -0.00001 -0.00001 -0.86133 D36 -0.88953 0.00000 -0.00002 0.00003 0.00001 -0.88952 D37 -2.98778 -0.00000 -0.00003 0.00002 -0.00001 -2.98780 D38 1.24203 0.00000 -0.00000 -0.00000 -0.00000 1.24203 D39 -0.06800 -0.00000 0.00004 -0.00002 0.00002 -0.06798 D40 -3.11976 -0.00000 0.00003 -0.00003 -0.00000 -3.11976 D41 1.95796 0.00000 0.00004 -0.00001 0.00003 1.95799 D42 -1.09380 -0.00000 0.00004 -0.00003 0.00001 -1.09379 D43 -2.20528 0.00000 0.00008 -0.00000 0.00008 -2.20520 D44 1.02615 0.00000 0.00007 -0.00002 0.00005 1.02621 D45 0.09536 -0.00000 0.00000 -0.00008 -0.00008 0.09529 D46 -3.03020 -0.00000 0.00002 -0.00008 -0.00006 -3.03026 D47 -1.96267 -0.00000 -0.00002 -0.00005 -0.00007 -1.96274 D48 1.19495 -0.00000 -0.00000 -0.00005 -0.00005 1.19489 D49 2.22660 -0.00000 -0.00004 -0.00007 -0.00011 2.22649 D50 -0.89897 -0.00000 -0.00002 -0.00007 -0.00009 -0.89906 D51 -3.08353 -0.00000 -0.00001 -0.00003 -0.00004 -3.08356 D52 -0.00843 -0.00000 -0.00000 -0.00002 -0.00002 -0.00844 D53 -0.02900 -0.00000 0.00000 -0.00001 -0.00001 -0.02902 D54 3.04610 0.00000 0.00001 -0.00000 0.00001 3.04610 D55 0.04667 0.00000 0.00002 0.00004 0.00006 0.04673 D56 3.13706 0.00000 0.00003 0.00005 0.00007 3.13713 D57 -3.00640 0.00000 0.00001 0.00002 0.00003 -3.00636 D58 0.08400 0.00000 0.00002 0.00003 0.00005 0.08404 D59 3.13727 -0.00000 -0.00001 -0.00002 -0.00002 3.13725 D60 -0.05975 -0.00000 -0.00002 -0.00001 -0.00003 -0.05978 D61 0.05968 -0.00000 -0.00001 -0.00003 -0.00004 0.05964 D62 -3.13733 -0.00000 -0.00003 -0.00002 -0.00005 -3.13738 D63 -3.10133 0.00000 0.00001 0.00003 0.00004 -3.10129 D64 0.09426 0.00000 0.00003 0.00003 0.00006 0.09432 D65 0.09648 0.00000 0.00003 0.00002 0.00005 0.09653 D66 -2.99112 0.00000 0.00005 0.00002 0.00007 -2.99105 D67 -0.04190 -0.00000 -0.00002 -0.00000 -0.00002 -0.04192 D68 3.04298 -0.00000 -0.00004 -0.00000 -0.00004 3.04294 D69 3.04113 -0.00000 -0.00000 -0.00001 -0.00002 3.04111 D70 -0.04779 -0.00000 -0.00001 -0.00002 -0.00003 -0.04782 D71 0.09119 -0.00000 0.00006 -0.00007 -0.00001 0.09118 D72 -3.10893 -0.00000 0.00003 -0.00002 0.00002 -3.10892 D73 -3.06619 -0.00000 0.00004 -0.00008 -0.00003 -3.06622 D74 0.01687 -0.00000 0.00002 -0.00002 -0.00000 0.01687 D75 0.00393 -0.00000 0.00001 -0.00009 -0.00008 0.00385 D76 3.13487 -0.00000 0.00001 -0.00005 -0.00004 3.13483 D77 -3.13000 -0.00000 -0.00001 -0.00002 -0.00003 -3.13003 D78 0.00094 0.00000 -0.00001 0.00002 0.00001 0.00095 D79 -3.08033 0.00000 -0.00007 -0.00007 -0.00014 -3.08047 D80 0.06207 0.00000 -0.00007 -0.00007 -0.00013 0.06194 D81 0.07249 -0.00000 -0.00007 -0.00011 -0.00017 0.07231 D82 -3.06830 -0.00000 -0.00007 -0.00011 -0.00017 -3.06847 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00847 -0.00000 -0.00000 -0.00001 -0.00001 0.00846 D85 0.00242 -0.00000 -0.00000 -0.00000 -0.00000 0.00242 D86 -3.13393 -0.00000 -0.00001 -0.00001 -0.00001 -3.13394 D87 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14077 0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D93 3.13563 0.00000 0.00000 0.00001 0.00001 3.13564 D94 -0.00436 0.00000 0.00000 0.00001 0.00001 -0.00436 D95 -0.00099 -0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D97 3.13901 -0.00000 0.00000 0.00000 0.00001 3.13902 D98 -0.00205 -0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000657 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-2.132402D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234341 5.337739 7.762968 2 9 0 -0.207466 7.359536 1.446378 3 9 0 3.021511 10.099909 4.842701 4 8 0 2.777709 5.894665 5.090831 5 1 0 1.833062 5.707264 5.031806 6 7 0 4.858103 6.236737 1.510105 7 7 0 4.812015 8.239309 2.552831 8 7 0 4.709441 7.232406 3.448310 9 7 0 1.913182 7.710888 8.767375 10 7 0 -0.152044 9.184038 15.913951 11 6 0 4.902689 7.589735 1.410800 12 6 0 4.726494 6.050646 2.807382 13 6 0 4.458132 7.509270 4.837577 14 6 0 2.967407 7.287601 5.177269 15 6 0 2.070799 8.054841 4.158544 16 6 0 1.280550 7.344883 3.255592 17 6 0 0.549546 8.052023 2.318532 18 6 0 0.526913 9.444834 2.298115 19 6 0 1.345593 10.136973 3.166933 20 6 0 2.114336 9.440523 4.052020 21 6 0 2.614963 7.815217 6.503876 22 6 0 2.246181 7.099622 7.624131 23 6 0 1.783950 5.497942 9.376093 24 6 0 1.659206 6.840561 9.749122 25 6 0 1.273389 7.321723 11.081207 26 6 0 1.071792 6.440528 12.146540 27 6 0 0.705035 6.915450 13.391721 28 6 0 0.535557 8.288871 13.586282 29 6 0 0.736994 9.179027 12.527270 30 6 0 1.103178 8.693986 11.286701 31 6 0 0.156150 8.783216 14.871174 32 1 0 5.011302 8.109520 0.473560 33 1 0 4.643910 5.110384 3.323891 34 1 0 1.264762 6.266327 3.222006 35 1 0 -0.174854 9.935849 1.631396 36 1 0 2.629391 8.888891 6.625469 37 1 0 1.621683 4.624676 9.985642 38 1 0 1.203945 5.376438 12.014911 39 1 0 0.550809 6.231324 14.212910 40 1 0 0.605200 10.239727 12.682373 41 1 0 1.260664 9.371675 10.461051 42 1 0 4.739191 8.538959 5.022796 43 1 0 5.050287 6.842271 5.460858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067488 0.000000 3 F 5.641441 5.428715 0.000000 4 O 2.783115 4.933473 4.219608 0.000000 5 H 2.785106 4.443991 4.554504 0.964863 0.000000 6 N 6.840367 5.188905 5.422488 4.155316 4.672644 7 N 6.496849 5.214733 3.451267 4.009639 4.629334 8 N 5.322795 5.310355 3.607770 2.866882 3.620369 9 N 2.596885 7.630046 4.726404 4.190830 4.239741 10 N 9.323485 14.582268 11.553478 11.685177 11.595243 11 C 7.248559 5.115462 4.649489 4.575088 5.106662 12 C 5.592574 5.282943 4.842109 3.006032 3.665777 13 C 4.268337 5.769789 2.962317 2.344122 3.189976 14 C 3.320419 4.899443 2.832657 1.408449 1.950734 15 C 4.516775 3.609680 2.356741 2.456673 2.515994 16 C 5.025413 2.342576 3.624918 2.777179 2.478307 17 C 6.312507 1.346573 4.083611 4.159873 3.808827 18 C 7.046144 2.369227 3.623128 5.046686 4.811290 19 C 6.704182 3.617521 2.370290 4.873348 4.830911 20 C 5.533386 4.063329 1.372201 3.753972 3.869924 21 C 2.805010 5.809651 2.853875 2.389918 2.687345 22 C 1.767384 6.652261 4.164038 2.855181 2.971443 23 C 1.682466 8.385205 6.577333 4.416834 4.349604 24 C 2.556182 8.525806 6.045842 4.883180 4.854653 25 C 3.983758 9.748040 7.049341 6.339091 6.286092 26 C 4.667266 10.815477 8.398723 7.279502 7.192819 27 C 6.042418 11.988373 9.412363 8.616424 8.521756 28 C 6.745816 12.198074 9.268767 9.106710 9.029245 29 C 6.300486 11.268928 8.069675 8.381658 8.332856 30 C 4.996060 10.016511 6.868898 7.002075 6.969716 31 C 8.168035 13.504971 10.512576 10.529550 10.444456 32 H 8.278270 5.361380 5.197145 5.586924 6.053896 33 H 5.055998 5.667416 5.462081 2.686983 3.342770 34 H 4.735260 2.552532 4.517651 2.433033 1.977598 35 H 8.033866 2.583153 4.533889 6.084118 5.785797 36 H 3.749753 6.099973 2.190568 3.367863 3.646457 37 H 2.413315 9.151190 7.641174 5.187335 5.075152 38 H 4.375184 10.845213 8.778116 7.119563 7.019187 39 H 6.725662 12.838699 10.434134 9.395997 9.285014 40 H 7.133312 11.627705 8.204790 9.012817 8.976749 41 H 4.949782 9.352456 5.932686 6.574975 6.575123 42 H 4.902103 6.217010 2.327966 3.293073 4.057605 43 H 3.936100 6.635329 3.887191 2.489878 3.438440 6 7 8 9 10 6 N 0.000000 7 N 2.258252 0.000000 8 N 2.184056 1.351392 0.000000 9 N 7.969546 6.877720 6.028305 0.000000 10 N 15.532512 14.284744 13.521653 7.583460 0.000000 11 C 1.357371 1.316968 2.077614 7.941728 15.441293 12 C 1.317148 2.205075 1.344483 6.796517 14.331797 13 C 3.584884 2.424512 1.438705 4.686228 12.113819 14 C 4.257598 3.346043 2.455000 3.765558 11.340361 15 C 4.253093 3.182234 2.853640 4.624335 12.016892 16 C 4.132022 3.710138 3.436144 5.560031 12.871242 17 C 4.744732 4.273010 4.387812 6.600261 13.660494 18 C 5.447206 4.458730 4.869427 6.839564 13.635247 19 C 5.504058 3.999292 4.453218 6.129682 12.870022 20 C 4.924819 3.311791 3.460464 5.026597 12.079225 21 C 5.697459 4.540667 3.750065 2.372090 9.903509 22 C 6.704329 5.796592 4.850027 1.338485 8.877915 23 C 8.477618 7.952433 6.834140 2.298775 7.751061 24 C 8.858835 7.980183 7.011256 1.336338 6.839416 25 C 10.277809 9.278849 8.371113 2.431995 5.371731 26 C 11.292096 10.452949 9.461435 3.706819 4.818507 27 C 12.604818 11.666251 10.724138 4.845298 3.498960 28 C 12.989600 11.833325 11.014349 5.045173 2.586921 29 C 12.125121 10.815651 10.099366 4.204243 3.501431 30 C 10.757294 9.499615 8.751098 2.823046 4.819458 31 C 14.391355 13.180080 12.394325 6.441538 1.158889 32 H 2.145976 2.092828 3.116022 8.862541 16.316262 33 H 2.145780 3.226913 2.126677 6.622010 14.074993 34 H 3.980400 4.113814 3.584736 5.767003 13.099841 35 H 6.247304 5.347538 5.870785 7.760964 14.302347 36 H 6.178028 4.666067 4.143052 2.547236 9.700484 37 H 9.214548 8.859485 7.685780 3.330743 7.686269 38 H 11.155444 10.523553 9.440326 4.061916 5.615962 39 H 13.413206 12.575664 11.583307 5.805085 3.479376 40 H 12.606772 11.149287 10.543087 4.840770 3.482957 41 H 10.143414 8.742671 8.102411 2.460190 5.636051 42 H 4.201591 2.489141 2.046209 4.763812 11.956486 43 H 4.001507 3.234982 2.078155 4.639934 11.908622 11 12 13 14 15 11 C 0.000000 12 C 2.085733 0.000000 13 C 3.456430 2.514218 0.000000 14 C 4.245337 3.200125 1.544923 0.000000 15 C 3.973163 3.590982 2.541278 1.558962 0.000000 16 C 4.072236 3.708163 3.553411 2.557658 1.394223 17 C 4.470743 4.657400 4.681582 3.821357 2.387439 18 C 4.834887 5.423683 5.064559 4.347320 2.788702 19 C 4.714378 5.315810 4.402701 3.845862 2.417538 20 C 4.263376 4.456877 3.136913 2.574683 1.390452 21 C 5.587841 4.608291 2.503484 1.470539 2.419528 22 C 6.775156 5.518457 3.581260 2.557858 3.599096 23 C 8.806136 7.218865 5.638689 4.715249 5.817459 24 C 8.978255 7.630202 5.692490 4.776304 5.735717 25 C 10.332493 9.055150 7.011467 6.142259 7.006895 26 C 11.456551 10.036370 8.125912 7.271976 8.210487 27 C 12.712884 11.355538 9.360114 8.528426 9.402929 28 C 12.953880 11.779570 9.619470 8.810672 9.554788 29 C 11.977261 10.962623 8.704386 7.910421 8.548591 30 C 10.639035 9.592419 7.365492 6.540522 7.221870 31 C 14.322560 13.186738 10.991045 10.203521 10.906734 32 H 1.077215 3.125189 4.439701 5.194029 4.714728 33 H 3.142303 1.075963 2.842606 3.314505 3.998422 34 H 4.273920 3.493139 3.788481 2.786584 2.173841 35 H 5.597710 6.364036 6.134530 5.427729 3.868802 36 H 5.835106 5.199159 2.905891 2.185330 2.663340 37 H 9.648031 7.949884 6.547434 5.658851 6.776637 38 H 11.446684 9.881371 8.164118 7.315442 8.345524 39 H 13.589635 12.147224 10.237050 9.412677 10.330821 40 H 12.350677 11.491253 9.156490 8.403670 8.920614 41 H 9.916991 9.034371 6.731702 5.930826 6.489373 42 H 3.738218 3.331654 1.083309 2.174621 2.846333 43 H 4.121099 2.787911 1.088124 2.148751 3.470403 16 17 18 19 20 16 C 0.000000 17 C 1.382929 0.000000 18 C 2.427863 1.393145 0.000000 19 C 2.794255 2.387571 1.379905 0.000000 20 C 2.391903 2.716888 2.365610 1.363594 0.000000 21 C 3.543053 4.673235 4.970315 4.258761 2.983931 22 C 4.480707 5.651107 6.068142 5.468380 4.272842 23 C 6.412889 7.606329 8.200967 7.763146 6.633163 24 C 6.524083 7.610036 7.973821 7.368169 6.278847 25 C 7.825652 8.822797 9.066836 8.400392 7.389585 26 C 8.939262 9.972933 10.310879 9.714527 8.695293 27 C 10.161532 11.132452 11.379701 10.739405 9.777123 28 C 10.400446 11.270247 11.347204 10.612939 9.732471 29 C 9.466972 10.272468 10.234764 9.428890 8.590420 30 C 8.145566 9.008145 9.038281 8.250552 7.343049 31 C 11.758181 12.580073 12.595913 11.842158 11.014565 32 H 4.716237 4.828509 5.022132 4.980186 4.792636 33 H 4.038545 5.140798 6.065421 6.014161 5.067447 34 H 1.079195 2.125208 3.391298 3.871882 3.389132 35 H 3.386638 2.132068 1.085398 2.170273 3.368258 36 H 3.944541 4.855492 4.843085 3.894524 2.681831 37 H 7.267013 8.466449 9.139503 8.772482 7.657869 38 H 8.978102 10.080017 10.555867 10.048357 8.986280 39 H 11.037906 12.032920 12.340565 11.743057 10.769738 40 H 9.884352 10.592372 10.414931 9.544755 8.797682 41 H 7.485113 8.279359 8.196174 7.334648 6.466001 42 H 4.063376 5.010316 5.097821 4.185019 2.940253 43 H 4.396219 5.620888 6.102228 5.462775 4.165999 21 22 23 24 25 21 C 0.000000 22 C 1.379510 0.000000 23 C 3.782853 2.418348 0.000000 24 C 3.520660 2.219739 1.399048 0.000000 25 C 4.795343 3.598197 2.548384 1.467931 0.000000 26 C 6.009226 4.718663 3.011812 2.500539 1.397169 27 C 7.204152 5.972783 4.393023 3.766241 2.413827 28 C 7.396536 6.315678 5.203216 4.252526 2.784811 29 C 6.455077 5.535553 4.957461 3.746599 2.414208 30 C 5.092459 4.154861 3.785309 2.471538 1.397965 31 C 8.774648 7.728024 6.605957 5.680537 4.212842 32 H 6.495674 7.732817 9.822996 9.943987 11.274520 33 H 4.641665 5.310201 6.705127 7.292844 8.742218 34 H 3.872051 4.586531 6.223565 6.564189 7.929752 35 H 6.001769 7.058220 9.138505 8.879306 9.911105 36 H 1.080633 2.084624 4.447385 3.859291 4.914098 37 H 4.825852 3.477368 1.077253 2.228788 2.931831 38 H 6.189517 4.830586 2.704538 2.735821 2.158879 39 H 8.136255 6.858589 5.045125 4.639517 3.393915 40 H 6.934783 6.175669 5.899615 4.611856 3.394843 41 H 4.462725 3.765844 4.056694 2.659364 2.141742 42 H 2.688819 3.879914 6.077205 5.891436 7.085039 43 H 2.822289 3.550914 5.273068 5.467051 6.788457 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403493 1.397448 0.000000 29 C 2.785036 2.423237 1.398020 0.000000 30 C 2.412132 2.784388 2.402995 1.381437 0.000000 31 C 3.708129 2.445119 1.428032 2.447025 3.708541 32 H 12.432367 13.669258 13.856693 12.833764 11.512561 33 H 9.610850 10.960574 11.502087 10.794445 9.422596 34 H 8.928320 10.205771 10.584925 9.764748 8.423713 35 H 11.150770 12.173835 12.088694 10.960125 9.818376 36 H 6.237213 7.306147 7.293633 6.204564 4.908605 37 H 2.875618 4.205860 5.250772 5.290053 4.303590 38 H 1.080314 2.124400 3.376125 3.865261 3.398024 39 H 2.141279 1.079892 2.150905 3.400735 3.864261 40 H 3.865067 3.400582 2.151218 1.080051 2.141308 41 H 3.386469 3.864012 3.386047 2.140235 1.079705 42 H 8.282569 9.431283 9.542870 8.529033 7.244386 43 H 7.790261 9.043514 9.407335 8.602274 7.276604 31 32 33 34 35 31 C 0.000000 32 H 15.209131 0.000000 33 H 12.921665 4.153816 0.000000 34 H 11.969414 4.998788 3.572846 0.000000 35 H 13.293979 5.618922 7.026390 4.250639 0.000000 36 H 8.609283 6.642809 5.407015 4.508172 5.822429 37 H 6.581008 10.682386 7.331350 6.969159 10.061289 38 H 4.567521 12.456665 9.350827 8.838030 11.423953 39 H 2.664811 14.566859 11.686775 11.014124 13.135623 40 H 2.667194 13.153199 11.410632 10.282095 11.082641 41 H 4.584258 10.742919 8.974631 7.876990 8.963360 42 H 10.865288 4.577555 3.827595 4.525412 6.131944 43 H 10.783037 5.145929 2.780504 4.435580 7.178935 36 37 38 39 40 36 H 0.000000 37 H 5.521754 0.000000 38 H 6.589029 2.203992 0.000000 39 H 8.303760 4.647353 2.447166 0.000000 40 H 6.527496 6.311449 4.945259 4.291013 0.000000 41 H 4.100998 4.784386 4.287146 4.943900 2.473342 42 H 2.672502 7.047716 8.449211 10.359822 8.868574 43 H 3.377234 6.094812 7.739420 9.859867 9.135195 41 42 43 41 H 0.000000 42 H 6.509084 0.000000 43 H 6.764692 1.779727 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355308 0.0584705 0.0556997 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.5999020178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5646958798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000065 -0.000052 0.000032 Rot= 1.000000 0.000001 -0.000001 -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 3.11D-15 for 3012. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1900 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2860. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2901 916. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152340 A.U. after 6 cycles NFock= 6 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 0.000003010 0.000003597 0.000002697 2 9 -0.000002552 0.000000552 -0.000001123 3 9 -0.000001601 -0.000003255 -0.000001974 4 8 0.000000081 0.000002685 -0.000000157 5 1 -0.000003011 0.000000258 -0.000002334 6 7 0.000003640 0.000001661 -0.000003721 7 7 0.000006048 -0.000000966 -0.000000235 8 7 -0.000001811 -0.000000242 -0.000002635 9 7 0.000001480 0.000001836 0.000001619 10 7 0.000004689 -0.000000913 0.000000368 11 6 -0.000010981 -0.000000483 -0.000002923 12 6 -0.000003556 0.000000375 0.000004177 13 6 -0.000002998 0.000000393 0.000000350 14 6 -0.000002788 -0.000004145 0.000002117 15 6 -0.000000061 0.000001276 0.000001371 16 6 -0.000001394 0.000000222 0.000000143 17 6 0.000000104 0.000003997 0.000003182 18 6 -0.000001002 -0.000000773 0.000000181 19 6 -0.000002628 0.000002007 -0.000001053 20 6 0.000005300 0.000001200 0.000004639 21 6 0.000001348 0.000001164 -0.000005027 22 6 -0.000002793 -0.000005992 -0.000000919 23 6 -0.000003412 -0.000002005 -0.000002131 24 6 0.000001869 0.000000656 0.000002246 25 6 0.000001732 0.000001047 -0.000000861 26 6 0.000001005 -0.000000251 0.000000168 27 6 0.000001908 0.000000782 0.000000267 28 6 0.000003821 -0.000001714 -0.000000985 29 6 0.000002092 -0.000000637 0.000002222 30 6 0.000002174 -0.000001944 -0.000000544 31 6 0.000000474 0.000000627 0.000002341 32 1 -0.000001465 -0.000000112 -0.000001396 33 1 -0.000001835 -0.000000823 -0.000001160 34 1 -0.000002802 0.000000508 -0.000001068 35 1 -0.000001254 0.000002222 0.000001304 36 1 0.000001080 0.000000926 0.000000999 37 1 -0.000000285 -0.000000626 -0.000000302 38 1 0.000000746 -0.000000885 -0.000000348 39 1 0.000001811 -0.000000759 0.000000619 40 1 0.000002838 -0.000000078 0.000000987 41 1 0.000001819 0.000000162 0.000000459 42 1 -0.000000109 0.000000212 -0.000000500 43 1 -0.000000729 -0.000001762 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010981 RMS 0.000002311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004698 RMS 0.000001220 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.28D-09 DEPred=-2.13D-09 R= 6.01D-01 Trust test= 6.01D-01 RLast= 5.61D-04 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00506 0.00610 0.00812 0.01150 Eigenvalues --- 0.01282 0.01424 0.01542 0.01650 0.01839 Eigenvalues --- 0.01863 0.01909 0.01942 0.02079 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02211 0.02223 Eigenvalues --- 0.02225 0.02242 0.02251 0.02254 0.02258 Eigenvalues --- 0.02289 0.02335 0.02375 0.02462 0.02515 Eigenvalues --- 0.02539 0.02588 0.03605 0.04282 0.05330 Eigenvalues --- 0.05568 0.06256 0.06503 0.06667 0.07646 Eigenvalues --- 0.07956 0.08248 0.09215 0.12015 0.12777 Eigenvalues --- 0.15846 0.15865 0.15963 0.15992 0.16001 Eigenvalues --- 0.16003 0.16012 0.16026 0.16107 0.16179 Eigenvalues --- 0.16346 0.16585 0.20132 0.22041 0.22327 Eigenvalues --- 0.22903 0.23061 0.23283 0.23650 0.23842 Eigenvalues --- 0.23967 0.24179 0.24890 0.24974 0.25018 Eigenvalues --- 0.25054 0.25302 0.25846 0.26022 0.26652 Eigenvalues --- 0.28156 0.28531 0.33029 0.33726 0.34915 Eigenvalues --- 0.34963 0.35464 0.35527 0.35794 0.35827 Eigenvalues --- 0.35876 0.35917 0.35953 0.36095 0.36144 Eigenvalues --- 0.36325 0.36447 0.36814 0.39071 0.40529 Eigenvalues --- 0.41367 0.41807 0.42150 0.42238 0.42953 Eigenvalues --- 0.44076 0.45147 0.45578 0.46143 0.46637 Eigenvalues --- 0.47007 0.47263 0.47328 0.48082 0.49310 Eigenvalues --- 0.50328 0.51722 0.52350 0.52502 0.54119 Eigenvalues --- 0.54675 0.55249 0.55324 0.57112 0.57567 Eigenvalues --- 0.60800 0.67284 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.34053617D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.91183349D-04 Quartic linear search produced a step of -0.28911. Iteration 1 RMS(Cart)= 0.00013615 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 3.33987 -0.00000 -0.00000 -0.00000 -0.00001 3.33987 R2 3.17940 -0.00000 0.00000 -0.00001 -0.00001 3.17939 R3 2.54465 0.00000 0.00000 -0.00000 0.00000 2.54466 R4 2.59308 -0.00000 -0.00000 -0.00000 -0.00000 2.59308 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66158 -0.00000 -0.00001 0.00001 0.00001 2.66159 R7 2.56506 -0.00000 -0.00000 0.00000 0.00000 2.56506 R8 2.48905 0.00000 -0.00000 0.00001 0.00001 2.48905 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 0.00000 2.48871 R11 2.54071 -0.00000 0.00000 -0.00001 -0.00001 2.54070 R12 2.71876 0.00000 -0.00000 0.00001 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52531 0.00000 -0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 0.00000 -0.00000 2.18998 R16 2.03564 0.00000 -0.00000 0.00000 0.00000 2.03564 R17 2.03327 0.00000 -0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00001 -0.00001 -0.00001 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00001 -0.00002 -0.00001 2.94600 R22 2.77892 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63470 0.00000 -0.00000 0.00000 0.00000 2.63470 R24 2.62757 -0.00000 -0.00000 0.00001 0.00000 2.62758 R25 2.61336 -0.00000 0.00000 -0.00000 -0.00000 2.61336 R26 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 -0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 -0.00000 0.00000 0.00000 2.05111 R30 2.57682 0.00000 0.00000 -0.00000 0.00000 2.57682 R31 2.60690 0.00000 -0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 -0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 -0.00000 0.00000 0.00000 2.03571 R35 2.77399 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 0.00000 2.64027 R37 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 -0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 -0.00000 0.00000 -0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 -0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 A1 1.55298 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 -0.00000 0.00000 0.00000 1.78869 A4 1.78476 0.00000 -0.00000 0.00001 0.00000 1.78477 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10568 0.00000 -0.00000 0.00000 0.00000 2.10568 A7 2.25453 -0.00000 -0.00000 -0.00000 -0.00000 2.25453 A8 1.95773 -0.00000 -0.00000 0.00000 0.00000 1.95773 A9 2.01080 -0.00000 0.00000 -0.00001 -0.00000 2.01080 A10 2.15069 0.00000 -0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 -0.00000 0.00001 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21923 0.00000 -0.00000 0.00001 0.00000 2.21923 A14 2.13921 0.00000 0.00000 -0.00000 -0.00000 2.13921 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87831 A17 1.91782 -0.00000 -0.00000 -0.00000 -0.00000 1.91782 A18 1.92744 -0.00000 -0.00001 0.00001 0.00000 1.92744 A19 1.88726 -0.00000 -0.00000 0.00001 0.00000 1.88726 A20 1.92145 0.00000 0.00000 -0.00001 -0.00000 1.92145 A21 1.83213 0.00000 0.00000 -0.00000 0.00000 1.83213 A22 1.94890 -0.00000 -0.00000 0.00001 0.00000 1.94891 A23 1.95835 0.00000 0.00001 -0.00000 0.00001 1.95835 A24 1.91841 0.00000 -0.00001 0.00002 0.00001 1.91842 A25 1.95858 -0.00000 -0.00001 0.00001 -0.00000 1.95858 A26 1.84947 -0.00000 0.00001 -0.00003 -0.00002 1.84946 A27 2.09276 0.00000 -0.00001 0.00002 0.00001 2.09278 A28 2.12059 -0.00000 0.00000 -0.00001 -0.00001 2.12059 A29 2.06644 0.00000 0.00001 -0.00001 -0.00001 2.06643 A30 2.06924 -0.00000 -0.00000 0.00000 0.00000 2.06924 A31 2.13810 0.00000 0.00000 0.00000 0.00000 2.13810 A32 2.07397 -0.00000 0.00000 -0.00001 -0.00001 2.07397 A33 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 A34 2.08922 -0.00000 -0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 -0.00000 0.00001 0.00000 2.07442 A37 2.06211 0.00000 0.00000 -0.00001 -0.00000 2.06210 A38 2.14532 -0.00000 -0.00000 0.00000 0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00001 -0.00001 2.07940 A40 2.04366 -0.00000 0.00000 -0.00001 -0.00001 2.04365 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14250 -0.00000 -0.00000 0.00001 0.00001 2.14251 A43 2.22754 0.00000 0.00000 0.00001 0.00001 2.22755 A44 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 A45 2.01262 -0.00000 -0.00000 -0.00001 -0.00001 2.01261 A46 1.96763 -0.00000 -0.00000 -0.00000 -0.00000 1.96763 A47 2.19284 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12143 -0.00000 -0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 -0.00000 0.00000 0.00000 1.95076 A50 2.10093 0.00000 0.00000 -0.00001 -0.00001 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00001 -0.00000 1.99564 A53 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 -0.00000 0.00001 0.00001 2.18947 A55 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A56 2.07962 0.00000 -0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 -0.00000 0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 0.00000 2.10421 A59 2.10676 -0.00000 -0.00000 0.00000 0.00000 2.10677 A60 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09373 -0.00000 -0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 -0.00000 0.00000 0.00000 2.09768 A65 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09175 A66 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 -0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 -0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 -0.00000 0.00000 0.00000 2.10475 A71 2.07825 0.00000 -0.00000 0.00000 0.00000 2.07825 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 A74 3.14127 0.00000 -0.00000 0.00002 0.00002 3.14129 D1 -0.00488 0.00000 0.00002 0.00003 0.00005 -0.00483 D2 3.08266 0.00000 0.00002 0.00002 0.00004 3.08270 D3 0.00059 -0.00000 -0.00003 -0.00003 -0.00005 0.00054 D4 3.13513 -0.00000 -0.00001 0.00001 -0.00000 3.13513 D5 -2.85105 0.00000 -0.00002 0.00010 0.00008 -2.85098 D6 -0.77313 0.00000 -0.00003 0.00012 0.00009 -0.77304 D7 1.30043 0.00000 -0.00001 0.00008 0.00007 1.30050 D8 0.00352 0.00000 0.00002 0.00004 0.00006 0.00359 D9 3.13762 -0.00000 -0.00000 -0.00001 -0.00001 3.13761 D10 -0.01194 -0.00000 -0.00001 -0.00002 -0.00003 -0.01197 D11 3.13248 -0.00000 -0.00000 -0.00002 -0.00002 3.13246 D12 -0.01327 0.00000 0.00001 0.00003 0.00005 -0.01323 D13 -3.03655 0.00000 0.00004 -0.00001 0.00002 -3.03653 D14 0.00603 -0.00000 -0.00002 -0.00005 -0.00007 0.00596 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 -0.00000 -0.00000 -0.00001 -0.00001 0.01669 D17 -3.12756 -0.00000 -0.00001 -0.00001 -0.00002 -3.12758 D18 3.02691 0.00000 -0.00003 0.00004 0.00002 3.02693 D19 -0.11735 -0.00000 -0.00003 0.00005 0.00001 -0.11734 D20 1.75292 -0.00000 -0.00002 0.00002 0.00000 1.75292 D21 -0.35479 -0.00000 -0.00001 0.00001 0.00000 -0.35479 D22 -2.44703 0.00000 -0.00002 0.00003 0.00001 -2.44702 D23 -1.24487 -0.00000 0.00001 -0.00004 -0.00003 -1.24490 D24 2.93061 -0.00000 0.00001 -0.00004 -0.00003 2.93058 D25 0.83837 -0.00000 0.00001 -0.00003 -0.00002 0.83834 D26 0.00797 -0.00000 -0.00002 -0.00003 -0.00004 0.00793 D27 -3.08208 -0.00000 -0.00001 -0.00002 -0.00003 -3.08211 D28 -0.00764 -0.00000 -0.00000 0.00001 0.00000 -0.00764 D29 -3.13923 0.00000 0.00001 -0.00000 0.00001 -3.13923 D30 1.21203 -0.00000 -0.00000 0.00002 0.00002 1.21205 D31 -0.88624 -0.00000 0.00000 0.00001 0.00001 -0.88623 D32 -2.93960 0.00000 0.00000 0.00003 0.00003 -2.93957 D33 -2.99289 -0.00000 -0.00000 0.00002 0.00002 -2.99287 D34 1.19203 -0.00000 0.00000 0.00000 0.00001 1.19204 D35 -0.86133 0.00000 0.00000 0.00002 0.00003 -0.86131 D36 -0.88952 -0.00000 -0.00000 0.00002 0.00002 -0.88951 D37 -2.98780 -0.00000 0.00000 0.00001 0.00001 -2.98779 D38 1.24203 0.00000 0.00000 0.00002 0.00003 1.24206 D39 -0.06798 0.00000 -0.00001 0.00005 0.00004 -0.06794 D40 -3.11976 0.00000 0.00000 0.00002 0.00002 -3.11973 D41 1.95799 0.00000 -0.00001 0.00006 0.00005 1.95804 D42 -1.09379 0.00000 -0.00000 0.00004 0.00003 -1.09376 D43 -2.20520 -0.00000 -0.00002 0.00006 0.00004 -2.20516 D44 1.02621 -0.00000 -0.00002 0.00004 0.00003 1.02623 D45 0.09529 0.00000 0.00002 -0.00003 -0.00001 0.09528 D46 -3.03026 0.00000 0.00002 -0.00003 -0.00002 -3.03028 D47 -1.96274 -0.00000 0.00002 -0.00004 -0.00002 -1.96276 D48 1.19489 -0.00000 0.00002 -0.00004 -0.00002 1.19487 D49 2.22649 0.00000 0.00003 -0.00005 -0.00002 2.22647 D50 -0.89906 0.00000 0.00003 -0.00005 -0.00002 -0.89908 D51 -3.08356 -0.00000 0.00001 -0.00004 -0.00003 -3.08359 D52 -0.00844 -0.00000 0.00000 -0.00002 -0.00002 -0.00846 D53 -0.02902 -0.00000 0.00000 -0.00001 -0.00001 -0.02903 D54 3.04610 -0.00000 -0.00000 0.00000 0.00000 3.04610 D55 0.04673 0.00000 -0.00002 0.00005 0.00003 0.04676 D56 3.13713 0.00000 -0.00002 0.00006 0.00004 3.13718 D57 -3.00636 0.00000 -0.00001 0.00003 0.00002 -3.00635 D58 0.08404 0.00000 -0.00001 0.00004 0.00003 0.08407 D59 3.13725 -0.00000 0.00001 -0.00002 -0.00002 3.13723 D60 -0.05978 -0.00000 0.00001 -0.00002 -0.00001 -0.05979 D61 0.05964 -0.00000 0.00001 -0.00004 -0.00003 0.05961 D62 -3.13738 -0.00000 0.00001 -0.00004 -0.00002 -3.13741 D63 -3.10129 0.00000 -0.00001 0.00004 0.00003 -3.10126 D64 0.09432 0.00000 -0.00002 0.00005 0.00003 0.09435 D65 0.09653 0.00000 -0.00001 0.00003 0.00002 0.09655 D66 -2.99105 0.00000 -0.00002 0.00004 0.00002 -2.99102 D67 -0.04192 -0.00000 0.00001 -0.00001 -0.00001 -0.04192 D68 3.04294 -0.00000 0.00001 -0.00002 -0.00001 3.04293 D69 3.04111 -0.00000 0.00000 -0.00001 -0.00001 3.04110 D70 -0.04782 -0.00000 0.00001 -0.00003 -0.00002 -0.04783 D71 0.09118 0.00000 0.00000 0.00001 0.00002 0.09119 D72 -3.10892 0.00000 -0.00000 0.00000 -0.00000 -3.10892 D73 -3.06622 0.00000 0.00001 0.00001 0.00002 -3.06620 D74 0.01687 0.00000 0.00000 0.00000 0.00000 0.01687 D75 0.00385 0.00000 0.00002 0.00002 0.00004 0.00389 D76 3.13483 0.00000 0.00001 0.00003 0.00004 3.13487 D77 -3.13003 0.00000 0.00001 -0.00002 -0.00002 -3.13005 D78 0.00095 -0.00000 -0.00000 -0.00002 -0.00002 0.00093 D79 -3.08047 -0.00000 0.00004 -0.00021 -0.00018 -3.08064 D80 0.06194 -0.00000 0.00004 -0.00021 -0.00017 0.06177 D81 0.07231 0.00000 0.00005 -0.00022 -0.00017 0.07214 D82 -3.06847 0.00000 0.00005 -0.00022 -0.00017 -3.06864 D83 -3.13836 0.00000 0.00000 -0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00002 -0.00001 0.00845 D85 0.00242 -0.00000 0.00000 -0.00001 -0.00001 0.00241 D86 -3.13394 -0.00000 0.00000 -0.00002 -0.00002 -3.13396 D87 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00222 D90 3.14078 0.00000 -0.00000 0.00001 0.00000 3.14078 D91 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13564 0.00000 -0.00000 0.00002 0.00002 3.13566 D94 -0.00436 0.00000 -0.00000 0.00001 0.00001 -0.00435 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 -0.00000 0.00001 0.00001 3.13902 D98 -0.00204 -0.00000 -0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000769 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-1.212694D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234436 5.337708 7.763001 2 9 0 -0.207573 7.359469 1.446492 3 9 0 3.021546 10.099851 4.842664 4 8 0 2.777799 5.894623 5.090822 5 1 0 1.833161 5.707199 5.031733 6 7 0 4.858180 6.236834 1.510066 7 7 0 4.812008 8.239385 2.552822 8 7 0 4.709468 7.232463 3.448286 9 7 0 1.913220 7.710862 8.767368 10 7 0 -0.152082 9.184106 15.913900 11 6 0 4.902661 7.589837 1.410775 12 6 0 4.726579 6.050716 2.807343 13 6 0 4.458163 7.509290 4.837563 14 6 0 2.967452 7.287568 5.177262 15 6 0 2.070805 8.054784 4.158564 16 6 0 1.280518 7.344824 3.255643 17 6 0 0.549458 8.051961 2.318627 18 6 0 0.526794 9.444772 2.298233 19 6 0 1.345515 10.136920 3.167007 20 6 0 2.114323 9.440468 4.052037 21 6 0 2.614996 7.815177 6.503869 22 6 0 2.246227 7.099586 7.624132 23 6 0 1.783966 5.497924 9.376100 24 6 0 1.659225 6.840547 9.749121 25 6 0 1.273391 7.321726 11.081192 26 6 0 1.071573 6.440526 12.146480 27 6 0 0.704802 6.915466 13.391652 28 6 0 0.535532 8.288907 13.586246 29 6 0 0.737187 9.179067 12.527280 30 6 0 1.103384 8.694008 11.286720 31 6 0 0.156108 8.783269 14.871128 32 1 0 5.011247 8.109640 0.473541 33 1 0 4.644046 5.110442 3.323841 34 1 0 1.264733 6.266267 3.222050 35 1 0 -0.175031 9.935780 1.631567 36 1 0 2.629407 8.888852 6.625460 37 1 0 1.621699 4.624658 9.985651 38 1 0 1.203548 5.376419 12.014823 39 1 0 0.550402 6.231336 14.212805 40 1 0 0.605553 10.239782 12.682410 41 1 0 1.261037 9.371703 10.461106 42 1 0 4.739194 8.538984 5.022798 43 1 0 5.050347 6.842299 5.460823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067475 0.000000 3 F 5.641446 5.428709 0.000000 4 O 2.783153 4.933493 4.219590 0.000000 5 H 2.785205 4.443934 4.554493 0.964863 0.000000 6 N 6.840443 5.189047 5.422393 4.155347 4.672622 7 N 6.496889 5.214826 3.451154 4.009658 4.629309 8 N 5.322842 5.310424 3.607670 2.866895 3.620342 9 N 2.596881 7.629971 4.726410 4.190848 4.239816 10 N 9.323486 14.582122 11.553475 11.685201 11.595328 11 C 7.248606 5.115549 4.649369 4.575100 5.106614 12 C 5.592647 5.283049 4.842021 3.006058 3.665758 13 C 4.268362 5.769827 2.962246 2.344123 3.189965 14 C 3.320438 4.899449 2.832635 1.408451 1.950734 15 C 4.516774 3.609681 2.356735 2.456673 2.515961 16 C 5.025410 2.342575 3.624912 2.777195 2.478251 17 C 6.312490 1.346573 4.083606 4.159889 3.808773 18 C 7.046113 2.369229 3.623126 5.046695 4.811245 19 C 6.704161 3.617525 2.370291 4.873354 4.830883 20 C 5.533382 4.063326 1.372199 3.753969 3.869904 21 C 2.805012 5.809615 2.853878 2.389923 2.687382 22 C 1.767381 6.652210 4.164045 2.855200 2.971514 23 C 1.682462 8.385121 6.577338 4.416863 4.349682 24 C 2.556181 8.525718 6.045850 4.883209 4.854737 25 C 3.983758 9.747930 7.049345 6.339117 6.286175 26 C 4.667264 10.815286 8.398737 7.279529 7.192872 27 C 6.042417 11.988178 9.412375 8.616450 8.521815 28 C 6.745816 12.197938 9.268766 9.106734 9.029327 29 C 6.300488 11.268868 8.069664 8.381682 8.332962 30 C 4.996061 10.016471 6.868887 7.002099 6.969826 31 C 8.168036 13.504826 10.512574 10.529574 10.444539 32 H 8.278316 5.361481 5.197027 5.586938 6.053848 33 H 5.056087 5.667519 5.462009 2.687014 3.342767 34 H 4.735270 2.552524 4.517649 2.433063 1.977529 35 H 8.033820 2.583155 4.533891 6.084126 5.785747 36 H 3.749750 6.099932 2.190583 3.367869 3.646490 37 H 2.413309 9.151102 7.641179 5.187363 5.075225 38 H 4.375182 10.844969 8.778143 7.119592 7.019214 39 H 6.725661 12.838456 10.434151 9.396023 9.285056 40 H 7.133314 11.627692 8.204768 9.012839 8.976869 41 H 4.949787 9.352495 5.932663 6.574998 6.575257 42 H 4.902111 6.217052 2.327890 3.293075 4.057600 43 H 3.936136 6.635364 3.887133 2.489873 3.438438 6 7 8 9 10 6 N 0.000000 7 N 2.258248 0.000000 8 N 2.184054 1.351392 0.000000 9 N 7.969566 6.877709 6.028308 0.000000 10 N 15.532533 14.284715 13.521654 7.583459 0.000000 11 C 1.357371 1.316968 2.077617 7.941717 15.441269 12 C 1.317151 2.205075 1.344481 6.796541 14.331828 13 C 3.584885 2.424517 1.438707 4.686228 12.113819 14 C 4.257608 3.346047 2.454998 3.765559 11.340359 15 C 4.253110 3.182244 2.853638 4.624304 12.016844 16 C 4.132112 3.710204 3.436194 5.559982 12.871161 17 C 4.744844 4.273091 4.387868 6.600186 13.660357 18 C 5.447291 4.458792 4.869465 6.839468 13.635073 19 C 5.504084 3.999304 4.453220 6.129607 12.869885 20 C 4.924798 3.311758 3.460430 5.026562 12.079161 21 C 5.697465 4.540659 3.750060 2.372087 9.903503 22 C 6.704360 5.796598 4.850041 1.338484 8.877915 23 C 8.477693 7.952469 6.834191 2.298773 7.751068 24 C 8.858883 7.980194 7.011284 1.336339 6.839416 25 C 10.277849 9.278847 8.371132 2.431994 5.371731 26 C 11.292175 10.452991 9.461503 3.706822 4.818507 27 C 12.604887 11.666281 10.724195 4.845300 3.498959 28 C 12.989628 11.833307 11.014357 5.045171 2.586922 29 C 12.125112 10.815590 10.099328 4.204239 3.501431 30 C 10.757285 9.499555 8.751058 2.823039 4.819459 31 C 14.391380 13.180056 12.394330 6.441536 1.158889 32 H 2.145977 2.092831 3.116026 8.862525 16.316223 33 H 2.145785 3.226913 2.126674 6.622053 14.075055 34 H 3.980531 4.113906 3.584818 5.766969 13.099779 35 H 6.247414 5.347618 5.870836 7.760844 14.302118 36 H 6.178017 4.666040 4.143032 2.547225 9.700463 37 H 9.214633 8.859529 7.685838 3.330744 7.686286 38 H 11.155562 10.523640 9.440441 4.061924 5.615961 39 H 13.413298 12.575720 11.583391 5.805089 3.479376 40 H 12.606732 11.149188 10.543013 4.840763 3.482958 41 H 10.143371 8.742568 8.102325 2.460179 5.636050 42 H 4.201588 2.489145 2.046209 4.763792 11.956457 43 H 4.001500 3.234985 2.078157 4.639958 11.908658 11 12 13 14 15 11 C 0.000000 12 C 2.085738 0.000000 13 C 3.456435 2.514216 0.000000 14 C 4.245331 3.200133 1.544920 0.000000 15 C 3.973151 3.590992 2.541276 1.558956 0.000000 16 C 4.072283 3.708237 3.553441 2.557663 1.394224 17 C 4.470809 4.657485 4.681614 3.821359 2.387440 18 C 4.834933 5.423744 5.064578 4.347315 2.788703 19 C 4.714369 5.315827 4.402701 3.845857 2.417544 20 C 4.263324 4.456855 3.136891 2.574672 1.390453 21 C 5.587826 4.608298 2.503479 1.470538 2.419506 22 C 6.775160 5.518490 3.581269 2.557865 3.599075 23 C 8.806178 7.218941 5.638727 4.715262 5.817430 24 C 8.978270 7.630254 5.692510 4.776314 5.735687 25 C 10.332496 9.055195 7.011481 6.142263 7.006856 26 C 11.456594 10.036459 8.125978 7.271990 8.210427 27 C 12.712915 11.355618 9.360170 8.528437 9.402868 28 C 12.953866 11.779607 9.619475 8.810671 9.554741 29 C 11.977209 10.962619 8.704342 7.910412 8.548565 30 C 10.638985 9.592413 7.365442 6.540512 7.221851 31 C 14.322541 13.186772 10.991048 10.203520 10.906686 32 H 1.077215 3.125194 4.439708 5.194025 4.714722 33 H 3.142309 1.075963 2.842602 3.314517 3.998436 34 H 4.274001 3.493254 3.788534 2.786604 2.173845 35 H 5.597782 6.364114 6.134554 5.427723 3.868803 36 H 5.835072 5.199150 2.905876 2.185329 2.663322 37 H 9.648083 7.949970 6.547476 5.658864 6.776607 38 H 11.446768 9.881503 8.164234 7.315468 8.345453 39 H 13.589690 12.147330 10.237135 9.412693 10.330748 40 H 12.350591 11.491217 9.156408 8.403652 8.920601 41 H 9.916903 9.034325 6.731599 5.930807 6.489379 42 H 3.738224 3.331649 1.083310 2.174620 2.846341 43 H 4.121107 2.787900 1.088124 2.148750 3.470400 16 17 18 19 20 16 C 0.000000 17 C 1.382929 0.000000 18 C 2.427863 1.393145 0.000000 19 C 2.794259 2.387574 1.379906 0.000000 20 C 2.391902 2.716885 2.365607 1.363595 0.000000 21 C 3.543026 4.673196 4.970266 4.258723 2.983910 22 C 4.480673 5.651055 6.068076 5.468331 4.272820 23 C 6.412838 7.606250 8.200872 7.763077 6.633132 24 C 6.524030 7.609951 7.973715 7.368088 6.278811 25 C 7.825587 8.822691 9.066704 8.400289 7.389538 26 C 8.939150 9.972764 10.310687 9.714387 8.695228 27 C 10.161421 11.132279 11.379500 10.739257 9.777054 28 C 10.400369 11.270119 11.347042 10.612812 9.732412 29 C 9.466938 10.272401 10.234661 9.428800 8.590378 30 C 8.145544 9.008094 9.038198 8.250477 7.343014 31 C 11.758100 12.579937 12.595741 11.842024 11.014502 32 H 4.716288 4.828585 5.022190 4.980182 4.792588 33 H 4.038618 5.140880 6.065481 6.014182 5.067435 34 H 1.079195 2.125204 3.391296 3.871887 3.389134 35 H 3.386635 2.132067 1.085399 2.170275 3.368256 36 H 3.944514 4.855449 4.843028 3.894477 2.681809 37 H 7.266960 8.466367 9.139405 8.772412 7.657838 38 H 8.977960 10.079810 10.555644 10.048203 8.986210 39 H 11.037768 12.032711 12.340331 11.742889 10.769660 40 H 9.884346 10.592341 10.414863 9.544685 8.797649 41 H 7.485140 8.279374 8.196155 7.334616 6.465988 42 H 4.063409 5.010352 5.097845 4.185024 2.940238 43 H 4.396244 5.620915 6.102244 5.462775 4.165981 21 22 23 24 25 21 C 0.000000 22 C 1.379511 0.000000 23 C 3.782854 2.418346 0.000000 24 C 3.520663 2.219741 1.399050 0.000000 25 C 4.795341 3.598197 2.548388 1.467929 0.000000 26 C 6.009234 4.718666 3.011812 2.500537 1.397169 27 C 7.204157 5.972786 4.393026 3.766240 2.413827 28 C 7.396531 6.315677 5.203221 4.252525 2.784811 29 C 6.455064 5.535549 4.957469 3.746599 2.414208 30 C 5.092444 4.154856 3.785317 2.471537 1.397964 31 C 8.774643 7.728023 6.605963 5.680536 4.212843 32 H 6.495658 7.732819 9.823032 9.943995 11.274513 33 H 4.641683 5.310248 6.705225 7.292918 8.742288 34 H 3.872036 4.586510 6.223526 6.564151 7.929703 35 H 6.001710 7.058138 9.138382 8.879169 9.910935 36 H 1.080634 2.084621 4.447380 3.859283 4.914084 37 H 4.825853 3.477366 1.077254 2.228792 2.931843 38 H 6.189535 4.830595 2.704534 2.735821 2.158880 39 H 8.136264 6.858593 5.045125 4.639515 3.393915 40 H 6.934763 6.175663 5.899624 4.611855 3.394843 41 H 4.462702 3.765838 4.056705 2.659366 2.141743 42 H 2.688807 3.879908 6.077224 5.891437 7.085030 43 H 2.822299 3.550942 5.273138 5.467102 6.788505 26 27 28 29 30 26 C 0.000000 27 C 1.382223 0.000000 28 C 2.403492 1.397448 0.000000 29 C 2.785036 2.423237 1.398020 0.000000 30 C 2.412132 2.784388 2.402995 1.381438 0.000000 31 C 3.708129 2.445119 1.428033 2.447025 3.708541 32 H 12.432397 13.669276 13.856667 12.833702 11.512503 33 H 9.610966 10.960683 11.502152 10.794469 9.422616 34 H 8.928221 10.205674 10.584865 9.764733 8.423709 35 H 11.150526 12.173578 12.088484 10.959987 9.818265 36 H 6.237212 7.306142 7.293614 6.204531 4.908570 37 H 2.875622 4.205870 5.250787 5.290074 4.303608 38 H 1.080313 2.124399 3.376123 3.865261 3.398024 39 H 2.141279 1.079892 2.150905 3.400735 3.864261 40 H 3.865067 3.400582 2.151218 1.080051 2.141308 41 H 3.386470 3.864013 3.386046 2.140234 1.079705 42 H 8.282621 9.431322 9.542849 8.528952 7.244299 43 H 7.790384 9.043625 9.407377 8.602247 7.276567 31 32 33 34 35 31 C 0.000000 32 H 15.209098 0.000000 33 H 12.921730 4.153822 0.000000 34 H 11.969351 4.998869 3.572962 0.000000 35 H 13.293755 5.619012 7.026463 4.250633 0.000000 36 H 8.609263 6.642773 5.407018 4.508158 5.822362 37 H 6.581025 10.682433 7.331459 6.969118 10.061161 38 H 4.567520 12.456735 9.350986 8.837897 11.423671 39 H 2.664811 14.566899 11.686910 11.013999 13.135323 40 H 2.667194 13.153103 11.410625 10.282108 11.082547 41 H 4.584258 10.742827 8.974612 7.877035 8.963327 42 H 10.865264 4.577564 3.827586 4.525464 6.131974 43 H 10.783079 5.145937 2.780486 4.435628 7.178956 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589044 2.203981 0.000000 39 H 8.303762 4.647356 2.447164 0.000000 40 H 6.527453 6.311472 4.945258 4.291013 0.000000 41 H 4.100947 4.784408 4.287148 4.943900 2.473340 42 H 2.672477 7.047739 8.449320 10.359896 8.868447 43 H 3.377234 6.094885 7.739611 9.860018 9.135119 41 42 43 41 H 0.000000 42 H 6.508931 0.000000 43 H 6.764583 1.779726 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355241 0.0584708 0.0557002 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.5998160403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5646099628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000184 -0.000112 0.000069 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2146 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2873 2046. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152340 A.U. after 6 cycles NFock= 6 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 -0.000001144 0.000003131 -0.000001871 2 9 -0.000002939 0.000001075 -0.000000191 3 9 -0.000002106 -0.000001530 -0.000001628 4 8 0.000000307 0.000004378 0.000000198 5 1 -0.000002969 -0.000000130 -0.000000671 6 7 -0.000003736 0.000000381 -0.000003329 7 7 -0.000002927 0.000000634 0.000000111 8 7 0.000001467 0.000001101 -0.000001404 9 7 -0.000000415 0.000001609 0.000002088 10 7 0.000004015 -0.000000957 0.000000150 11 6 -0.000000155 -0.000003041 0.000000316 12 6 -0.000001993 0.000000643 0.000000482 13 6 -0.000000241 0.000001212 -0.000000998 14 6 -0.000002154 -0.000006815 0.000001128 15 6 -0.000001851 0.000002860 -0.000000316 16 6 -0.000001486 -0.000000359 0.000001316 17 6 0.000001152 0.000003348 0.000002470 18 6 -0.000001009 -0.000000017 -0.000000028 19 6 -0.000002287 0.000001109 -0.000000954 20 6 0.000004143 0.000000717 0.000004252 21 6 0.000001604 0.000001522 -0.000002526 22 6 0.000000697 -0.000005473 -0.000000465 23 6 0.000000237 -0.000001546 0.000001027 24 6 0.000000376 0.000000635 -0.000000821 25 6 0.000001384 0.000000294 -0.000000410 26 6 0.000000972 0.000000147 0.000001050 27 6 0.000002021 -0.000000112 -0.000000605 28 6 0.000002917 -0.000000866 -0.000000233 29 6 0.000002355 -0.000001171 0.000001506 30 6 0.000001848 -0.000000818 0.000000114 31 6 0.000001915 0.000000519 0.000002385 32 1 -0.000001897 -0.000000098 -0.000000990 33 1 -0.000001686 -0.000000815 -0.000001503 34 1 -0.000002460 0.000000659 -0.000001453 35 1 -0.000000914 0.000002242 0.000001382 36 1 0.000000961 0.000000349 0.000000550 37 1 -0.000000111 -0.000000427 -0.000000218 38 1 0.000000898 -0.000000891 -0.000000376 39 1 0.000001766 -0.000000683 0.000000674 40 1 0.000002779 0.000000002 0.000001054 41 1 0.000001861 -0.000000076 0.000000400 42 1 -0.000000147 -0.000000785 -0.000000584 43 1 -0.000001050 -0.000001958 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006815 RMS 0.000001793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003727 RMS 0.000000705 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.22D-09 DEPred=-1.21D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.38D-04 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00079 0.00501 0.00631 0.00695 0.01158 Eigenvalues --- 0.01278 0.01459 0.01532 0.01661 0.01839 Eigenvalues --- 0.01863 0.01892 0.01920 0.02079 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02222 0.02225 Eigenvalues --- 0.02226 0.02237 0.02253 0.02257 0.02259 Eigenvalues --- 0.02288 0.02347 0.02393 0.02467 0.02515 Eigenvalues --- 0.02542 0.02615 0.03667 0.04661 0.05339 Eigenvalues --- 0.05563 0.06371 0.06671 0.06993 0.07546 Eigenvalues --- 0.07922 0.08244 0.09256 0.12049 0.12781 Eigenvalues --- 0.15821 0.15907 0.15947 0.15983 0.16001 Eigenvalues --- 0.16004 0.16012 0.16020 0.16098 0.16136 Eigenvalues --- 0.16429 0.16705 0.20181 0.22040 0.22231 Eigenvalues --- 0.22986 0.23235 0.23422 0.23654 0.23861 Eigenvalues --- 0.23929 0.24375 0.24737 0.24995 0.25017 Eigenvalues --- 0.25049 0.25288 0.25846 0.25929 0.26485 Eigenvalues --- 0.28021 0.28817 0.33056 0.34003 0.34918 Eigenvalues --- 0.35265 0.35470 0.35553 0.35805 0.35847 Eigenvalues --- 0.35879 0.35939 0.35991 0.36101 0.36146 Eigenvalues --- 0.36326 0.36482 0.36946 0.39107 0.40648 Eigenvalues --- 0.41375 0.41890 0.42231 0.42445 0.42954 Eigenvalues --- 0.44253 0.45390 0.45585 0.46149 0.46687 Eigenvalues --- 0.46940 0.47262 0.47353 0.48129 0.49337 Eigenvalues --- 0.50294 0.52118 0.52336 0.52523 0.54158 Eigenvalues --- 0.54808 0.54867 0.55430 0.56172 0.57197 Eigenvalues --- 0.61392 0.68492 1.28935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.51252246D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39887 0.60113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010144 RMS(Int)= 0.00000000 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 3.33987 -0.00000 0.00000 -0.00001 -0.00001 3.33986 R2 3.17939 0.00000 0.00000 -0.00000 -0.00000 3.17939 R3 2.54466 0.00000 -0.00000 0.00000 0.00000 2.54466 R4 2.59308 -0.00000 0.00000 -0.00001 -0.00001 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66159 -0.00000 -0.00000 -0.00000 -0.00001 2.66158 R7 2.56506 -0.00000 -0.00000 -0.00000 -0.00000 2.56506 R8 2.48905 0.00000 -0.00000 0.00001 0.00000 2.48906 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48871 0.00000 -0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 -0.00001 -0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 -0.00000 0.00000 -0.00000 2.52531 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 -0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 -0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 0.00000 2.05626 R21 2.94600 0.00000 0.00001 -0.00000 0.00000 2.94600 R22 2.77891 -0.00000 0.00000 -0.00001 -0.00001 2.77891 R23 2.63470 0.00000 -0.00000 0.00000 0.00000 2.63470 R24 2.62758 -0.00000 -0.00000 0.00000 -0.00000 2.62758 R25 2.61336 -0.00000 0.00000 -0.00000 -0.00000 2.61336 R26 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 0.00000 -0.00000 0.00000 0.00000 2.05111 R30 2.57682 0.00000 -0.00000 0.00001 0.00000 2.57682 R31 2.60690 0.00000 -0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 -0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 -0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 -0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 -0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 0.00000 -0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 -0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 -0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78869 -0.00000 -0.00000 0.00000 -0.00000 1.78868 A4 1.78477 -0.00000 -0.00000 0.00000 0.00000 1.78477 A5 1.91565 0.00000 -0.00000 0.00000 -0.00000 1.91565 A6 2.10568 0.00000 -0.00000 0.00001 0.00001 2.10569 A7 2.25453 -0.00000 0.00000 -0.00001 -0.00001 2.25452 A8 1.95773 -0.00000 -0.00000 -0.00000 -0.00001 1.95772 A9 2.01080 0.00000 0.00000 -0.00000 0.00000 2.01080 A10 2.15069 -0.00000 -0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 -0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 -0.00000 0.00000 1.92474 A13 2.21923 -0.00000 -0.00000 0.00000 -0.00000 2.21923 A14 2.13921 0.00000 0.00000 0.00000 0.00000 2.13921 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87831 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91782 -0.00000 0.00000 -0.00001 -0.00000 1.91781 A18 1.92744 -0.00000 -0.00000 0.00000 0.00000 1.92744 A19 1.88726 -0.00000 -0.00000 -0.00000 -0.00000 1.88726 A20 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A21 1.83213 0.00000 -0.00000 0.00001 0.00001 1.83214 A22 1.94891 -0.00000 -0.00000 0.00000 -0.00000 1.94891 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0.00001 -0.00000 -3.11974 D41 1.95804 0.00000 -0.00003 0.00005 0.00002 1.95806 D42 -1.09376 0.00000 -0.00002 0.00003 0.00001 -1.09375 D43 -2.20516 -0.00000 -0.00002 0.00003 0.00001 -2.20515 D44 1.02623 -0.00000 -0.00002 0.00001 -0.00001 1.02622 D45 0.09528 -0.00000 0.00001 -0.00006 -0.00005 0.09523 D46 -3.03028 -0.00000 0.00001 -0.00005 -0.00004 -3.03032 D47 -1.96276 -0.00000 0.00001 -0.00007 -0.00006 -1.96282 D48 1.19487 -0.00000 0.00001 -0.00006 -0.00005 1.19482 D49 2.22647 -0.00000 0.00001 -0.00006 -0.00005 2.22642 D50 -0.89908 -0.00000 0.00001 -0.00006 -0.00005 -0.89913 D51 -3.08359 -0.00000 0.00002 -0.00003 -0.00002 -3.08361 D52 -0.00846 -0.00000 0.00001 -0.00003 -0.00002 -0.00848 D53 -0.02903 0.00000 0.00001 -0.00001 -0.00000 -0.02903 D54 3.04610 -0.00000 -0.00000 -0.00000 -0.00000 3.04610 D55 0.04676 -0.00000 -0.00002 0.00004 0.00002 0.04678 D56 3.13718 0.00000 -0.00003 0.00005 0.00003 3.13720 D57 -3.00635 -0.00000 -0.00001 0.00001 0.00000 -3.00634 D58 0.08407 0.00000 -0.00002 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-0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 -0.00000 -0.00000 -0.00000 -0.00001 3.13901 D98 -0.00204 -0.00000 -0.00000 -0.00000 -0.00001 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000535 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-3.822392D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234320 5.337697 7.762971 2 9 0 -0.207620 7.359523 1.446573 3 9 0 3.021641 10.099820 4.842673 4 8 0 2.777817 5.894598 5.090817 5 1 0 1.833177 5.707192 5.031695 6 7 0 4.858147 6.236844 1.510029 7 7 0 4.812020 8.239380 2.552819 8 7 0 4.709504 7.232445 3.448271 9 7 0 1.913264 7.710861 8.767364 10 7 0 -0.152080 9.184125 15.913883 11 6 0 4.902637 7.589848 1.410758 12 6 0 4.726589 6.050708 2.807310 13 6 0 4.458212 7.509243 4.837557 14 6 0 2.967498 7.287535 5.177265 15 6 0 2.070847 8.054776 4.158587 16 6 0 1.280522 7.344837 3.255682 17 6 0 0.549444 8.051996 2.318697 18 6 0 0.526791 9.444807 2.298324 19 6 0 1.345548 10.136933 3.167080 20 6 0 2.114385 9.440460 4.052072 21 6 0 2.615070 7.815150 6.503874 22 6 0 2.246245 7.099570 7.624126 23 6 0 1.783843 5.497922 9.376067 24 6 0 1.659195 6.840551 9.749102 25 6 0 1.273370 7.321737 11.081172 26 6 0 1.071707 6.440551 12.146501 27 6 0 0.704940 6.915492 13.391672 28 6 0 0.535519 8.288920 13.586226 29 6 0 0.737023 9.179066 12.527220 30 6 0 1.103217 8.694007 11.286659 31 6 0 0.156098 8.783286 14.871108 32 1 0 5.011197 8.109664 0.473529 33 1 0 4.644070 5.110425 3.323795 34 1 0 1.264713 6.266280 3.222068 35 1 0 -0.175057 9.935832 1.631695 36 1 0 2.629545 8.888823 6.625480 37 1 0 1.621489 4.624663 9.985604 38 1 0 1.203815 5.376455 12.014874 39 1 0 0.550662 6.231374 14.212859 40 1 0 0.605272 10.239772 12.682318 41 1 0 1.260754 9.371691 10.461013 42 1 0 4.739265 8.538926 5.022819 43 1 0 5.050387 6.842220 5.460793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067371 0.000000 3 F 5.641439 5.428706 0.000000 4 O 2.783152 4.933493 4.219587 0.000000 5 H 2.785195 4.443889 4.554488 0.964863 0.000000 6 N 6.840484 5.189069 5.422348 4.155352 4.672591 7 N 6.496921 5.214856 3.451105 4.009665 4.629288 8 N 5.322898 5.310466 3.607642 2.866916 3.620343 9 N 2.596881 7.629912 4.726396 4.190854 4.239850 10 N 9.323479 14.582019 11.553471 11.685205 11.595357 11 C 7.248635 5.115571 4.649317 4.575103 5.106581 12 C 5.592707 5.283088 4.841990 3.006075 3.665750 13 C 4.268414 5.769851 2.962238 2.344130 3.189967 14 C 3.320436 4.899451 2.832637 1.408448 1.950733 15 C 4.516728 3.609682 2.356733 2.456670 2.515941 16 C 5.025335 2.342575 3.624910 2.777194 2.478211 17 C 6.312396 1.346575 4.083601 4.159887 3.808732 18 C 7.046018 2.369229 3.623125 5.046694 4.811209 19 C 6.704088 3.617524 2.370291 4.873352 4.830857 20 C 5.533337 4.063328 1.372195 3.753967 3.869888 21 C 2.805008 5.809601 2.853876 2.389923 2.687407 22 C 1.767375 6.652157 4.164040 2.855202 2.971539 23 C 1.682462 8.385007 6.577330 4.416865 4.349689 24 C 2.556180 8.525627 6.045837 4.883212 4.854760 25 C 3.983754 9.747833 7.049331 6.339120 6.286200 26 C 4.667257 10.815250 8.398714 7.279529 7.192921 27 C 6.042410 11.988132 9.412356 8.616451 8.521862 28 C 6.745809 12.197836 9.268758 9.106736 9.029354 29 C 6.300483 11.268710 8.069667 8.381686 8.332968 30 C 4.996057 10.016308 6.868887 7.002101 6.969826 31 C 8.168029 13.504722 10.512569 10.529578 10.444568 32 H 8.278334 5.361491 5.196968 5.586936 6.053806 33 H 5.056168 5.667565 5.461989 2.687042 3.342779 34 H 4.735209 2.552514 4.517653 2.433075 1.977494 35 H 8.033710 2.583157 4.533889 6.084124 5.785707 36 H 3.749745 6.099946 2.190583 3.367871 3.646523 37 H 2.413312 9.150964 7.641172 5.187366 5.075223 38 H 4.375170 10.844984 8.778105 7.119586 7.019278 39 H 6.725653 12.838448 10.434126 9.396024 9.285116 40 H 7.133310 11.627493 8.204783 9.012845 8.976863 41 H 4.949785 9.352276 5.932676 6.575003 6.575235 42 H 4.902148 6.217090 2.327891 3.293079 4.057604 43 H 3.936222 6.635375 3.887138 2.489868 3.438438 6 7 8 9 10 6 N 0.000000 7 N 2.258249 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969565 6.877694 6.028315 0.000000 10 N 15.532541 14.284707 13.521669 7.583461 0.000000 11 C 1.357370 1.316968 2.077618 7.941702 15.441259 12 C 1.317153 2.205073 1.344480 6.796554 14.331851 13 C 3.584883 2.424522 1.438708 4.686234 12.113835 14 C 4.257597 3.346041 2.455003 3.765557 11.340360 15 C 4.253090 3.182232 2.853645 4.624277 12.016814 16 C 4.132112 3.710216 3.436224 5.559944 12.871106 17 C 4.744854 4.273111 4.387904 6.600127 13.660268 18 C 5.447300 4.458813 4.869498 6.839397 13.634964 19 C 5.504077 3.999307 4.453237 6.129543 12.869798 20 C 4.924771 3.311735 3.460426 5.026523 12.079119 21 C 5.697449 4.540638 3.750054 2.372087 9.903508 22 C 6.704365 5.796596 4.850058 1.338486 8.877916 23 C 8.477730 7.952493 6.834239 2.298775 7.751059 24 C 8.858898 7.980195 7.011308 1.336339 6.839413 25 C 10.277860 9.278842 8.371151 2.431993 5.371730 26 C 11.292172 10.452964 9.461494 3.706814 4.818508 27 C 12.604885 11.666255 10.724188 4.845296 3.498960 28 C 12.989636 11.833299 11.014373 5.045172 2.586923 29 C 12.125132 10.815604 10.099369 4.204246 3.501430 30 C 10.757306 9.499571 8.751102 2.823048 4.819459 31 C 14.391389 13.180049 12.394346 6.441539 1.158889 32 H 2.145976 2.092832 3.116027 8.862502 16.316201 33 H 2.145786 3.226913 2.126674 6.622085 14.075098 34 H 3.980542 4.113928 3.584860 5.766952 13.099743 35 H 6.247436 5.347650 5.870876 7.760757 14.301974 36 H 6.177985 4.665998 4.143003 2.547218 9.700467 37 H 9.214687 8.859568 7.685901 3.330745 7.686268 38 H 11.155544 10.523590 9.440404 4.061907 5.615966 39 H 13.413290 12.575682 11.583370 5.805082 3.479377 40 H 12.606761 11.149217 10.543072 4.840775 3.482956 41 H 10.143403 8.742606 8.102395 2.460198 5.636050 42 H 4.201596 2.489160 2.046211 4.763779 11.956454 43 H 4.001497 3.234994 2.078154 4.639988 11.908705 11 12 13 14 15 11 C 0.000000 12 C 2.085738 0.000000 13 C 3.456437 2.514210 0.000000 14 C 4.245319 3.200130 1.544922 0.000000 15 C 3.973129 3.590989 2.541283 1.558957 0.000000 16 C 4.072283 3.708259 3.553459 2.557666 1.394225 17 C 4.470820 4.657514 4.681635 3.821361 2.387440 18 C 4.834943 5.423770 5.064601 4.347318 2.788704 19 C 4.714361 5.315836 4.402718 3.845860 2.417545 20 C 4.263292 4.456845 3.136895 2.574674 1.390453 21 C 5.587804 4.608292 2.503470 1.470535 2.419498 22 C 6.775156 5.518509 3.581284 2.557863 3.599048 23 C 8.806200 7.218995 5.638770 4.715261 5.817385 24 C 8.978270 7.630284 5.692532 4.776310 5.735648 25 C 10.332491 9.055221 7.011498 6.142259 7.006818 26 C 11.456573 10.036465 8.125957 7.271977 8.210406 27 C 12.712896 11.355626 9.360154 8.528427 9.402847 28 C 12.953858 11.779630 9.619492 8.810670 9.554707 29 C 11.977215 10.962660 8.704394 7.910420 8.548517 30 C 10.638993 9.592456 7.365499 6.540519 7.221796 31 C 14.322533 13.186796 10.991066 10.203520 10.906654 32 H 1.077216 3.125194 4.439712 5.194010 4.714692 33 H 3.142308 1.075963 2.842594 3.314521 3.998444 34 H 4.274011 3.493291 3.788561 2.786617 2.173853 35 H 5.597807 6.364149 6.134580 5.427725 3.868803 36 H 5.835032 5.199126 2.905845 2.185328 2.663332 37 H 9.648121 7.950041 6.547533 5.658864 6.776557 38 H 11.446731 9.881487 8.164175 7.315442 8.345441 39 H 13.589662 12.147327 10.237098 9.412678 10.330738 40 H 12.350607 11.491270 9.156485 8.403667 8.920544 41 H 9.916925 9.034385 6.731695 5.930824 6.489306 42 H 3.738238 3.331647 1.083310 2.174625 2.846358 43 H 4.121112 2.787887 1.088124 2.148749 3.470403 16 17 18 19 20 16 C 0.000000 17 C 1.382928 0.000000 18 C 2.427863 1.393144 0.000000 19 C 2.794259 2.387572 1.379906 0.000000 20 C 2.391903 2.716884 2.365609 1.363597 0.000000 21 C 3.543016 4.673180 4.970246 4.258704 2.983898 22 C 4.480634 5.651003 6.068017 5.468281 4.272789 23 C 6.412763 7.606149 8.200763 7.762992 6.633082 24 C 6.523971 7.609866 7.973618 7.368007 6.278764 25 C 7.825528 8.822602 9.066599 8.400202 7.389488 26 C 8.939127 9.972724 10.310629 9.714331 8.695194 27 C 10.161394 11.132233 11.379435 10.739197 9.777020 28 C 10.400311 11.270028 11.346932 10.612723 9.732366 29 C 9.466848 10.272264 10.234507 9.428681 8.590319 30 C 8.145446 9.007951 9.038038 8.250353 7.342949 31 C 11.758044 12.579846 12.595631 11.841935 11.014459 32 H 4.716277 4.828583 5.022189 4.980163 4.792548 33 H 4.038649 5.140916 6.065512 6.014199 5.067434 34 H 1.079196 2.125199 3.391292 3.871887 3.389139 35 H 3.386636 2.132068 1.085399 2.170274 3.368258 36 H 3.944527 4.855459 4.843033 3.894478 2.681813 37 H 7.266874 8.466248 9.139279 8.772316 7.657783 38 H 8.977965 10.079809 10.555623 10.048168 8.986182 39 H 11.037763 12.032695 12.340294 11.742847 10.769635 40 H 9.884234 10.592173 10.414675 9.544545 8.797583 41 H 7.485007 8.279183 8.195947 7.334456 6.465906 42 H 4.063438 5.010387 5.097885 4.185058 2.940257 43 H 4.396251 5.620927 6.102261 5.462791 4.165988 21 22 23 24 25 21 C 0.000000 22 C 1.379512 0.000000 23 C 3.782853 2.418343 0.000000 24 C 3.520660 2.219739 1.399051 0.000000 25 C 4.795339 3.598195 2.548385 1.467928 0.000000 26 C 6.009220 4.718656 3.011809 2.500532 1.397169 27 C 7.204148 5.972779 4.393020 3.766237 2.413827 28 C 7.396533 6.315676 5.203212 4.252522 2.784809 29 C 6.455078 5.535556 4.957461 3.746598 2.414207 30 C 5.092457 4.154863 3.785310 2.471536 1.397963 31 C 8.774648 7.728024 6.605955 5.680534 4.212842 32 H 6.495631 7.732807 9.823044 9.943984 11.274497 33 H 4.641689 5.310283 6.705299 7.292968 8.742334 34 H 3.872042 4.586490 6.223469 6.564112 7.929664 35 H 6.001686 7.058068 9.138251 8.879051 9.910804 36 H 1.080635 2.084621 4.447376 3.859276 4.914078 37 H 4.825853 3.477364 1.077254 2.228792 2.931837 38 H 6.189507 4.830574 2.704531 2.735812 2.158879 39 H 8.136251 6.858583 5.045121 4.639511 3.393915 40 H 6.934786 6.175675 5.899616 4.611856 3.394842 41 H 4.462728 3.765854 4.056700 2.659369 2.141743 42 H 2.688788 3.879909 6.077252 5.891440 7.085028 43 H 2.822300 3.550979 5.273216 5.467154 6.788553 26 27 28 29 30 26 C 0.000000 27 C 1.382223 0.000000 28 C 2.403492 1.397447 0.000000 29 C 2.785036 2.423237 1.398019 0.000000 30 C 2.412133 2.784389 2.402995 1.381439 0.000000 31 C 3.708130 2.445120 1.428034 2.447024 3.708542 32 H 12.432369 13.669248 13.856646 12.833692 11.512495 33 H 9.610991 10.960710 11.502195 10.794530 9.422679 34 H 8.928220 10.205669 10.584827 9.764662 8.423631 35 H 11.150450 12.173492 12.088343 10.959792 9.818067 36 H 6.237192 7.306128 7.293615 6.204548 4.908586 37 H 2.875619 4.205860 5.250770 5.290055 4.303593 38 H 1.080314 2.124402 3.376125 3.865262 3.398024 39 H 2.141280 1.079892 2.150905 3.400735 3.864262 40 H 3.865067 3.400582 2.151218 1.080051 2.141309 41 H 3.386471 3.864014 3.386046 2.140235 1.079705 42 H 8.282572 9.431279 9.542846 8.528995 7.244348 43 H 7.790373 9.043623 9.407424 8.602345 7.276673 31 32 33 34 35 31 C 0.000000 32 H 15.209078 0.000000 33 H 12.921773 4.153822 0.000000 34 H 11.969314 4.998867 3.573010 0.000000 35 H 13.293611 5.619028 7.026502 4.250628 0.000000 36 H 8.609266 6.642730 5.407007 4.508182 5.822363 37 H 6.581008 10.682459 7.331552 6.969047 10.061008 38 H 4.567525 12.456694 9.350987 8.837925 11.423642 39 H 2.664813 14.566864 11.686925 11.014017 13.135271 40 H 2.667192 13.153101 11.410698 10.282015 11.082308 41 H 4.584258 10.742830 8.974692 7.876923 8.963073 42 H 10.865263 4.577582 3.827579 4.525498 6.132017 43 H 10.783127 5.145946 2.780462 4.435642 7.178976 36 37 38 39 40 36 H 0.000000 37 H 5.521745 0.000000 38 H 6.589006 2.203991 0.000000 39 H 8.303741 4.647351 2.447168 0.000000 40 H 6.527483 6.311451 4.945259 4.291013 0.000000 41 H 4.100984 4.784393 4.287147 4.943902 2.473341 42 H 2.672428 7.047781 8.449228 10.359827 8.868523 43 H 3.377211 6.094982 7.739544 9.859985 9.135252 41 42 43 41 H 0.000000 42 H 6.509032 0.000000 43 H 6.764742 1.779727 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355230 0.0584711 0.0557005 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6020195548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5668134710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000154 0.000076 -0.000035 Rot= 1.000000 -0.000001 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2076 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2966 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 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 -0.000000153 0.000001402 -0.000001446 2 9 -0.000002340 0.000001673 0.000000681 3 9 -0.000000747 -0.000000614 -0.000000791 4 8 -0.000000083 0.000002807 0.000000023 5 1 -0.000002127 0.000000273 -0.000000506 6 7 -0.000002516 -0.000000283 -0.000001219 7 7 -0.000002583 0.000001041 0.000000004 8 7 0.000000592 0.000000796 -0.000001291 9 7 0.000000057 0.000000275 0.000001305 10 7 0.000003470 -0.000000735 0.000000572 11 6 -0.000001079 -0.000002355 0.000000541 12 6 -0.000002699 -0.000000258 -0.000001659 13 6 -0.000000217 0.000000319 -0.000001579 14 6 -0.000000183 -0.000004431 -0.000000367 15 6 -0.000001995 0.000002250 -0.000000241 16 6 -0.000001542 -0.000000002 0.000001092 17 6 0.000000010 0.000001805 0.000001205 18 6 -0.000000687 0.000001114 0.000000338 19 6 -0.000001233 0.000000875 -0.000000226 20 6 0.000001479 0.000000561 0.000002272 21 6 0.000000312 0.000001257 -0.000000422 22 6 -0.000000298 -0.000002395 -0.000001033 23 6 -0.000000446 -0.000000586 0.000001468 24 6 0.000000909 -0.000000232 -0.000001070 25 6 0.000001289 -0.000000389 0.000000101 26 6 0.000000872 0.000000039 0.000001003 27 6 0.000002013 -0.000000686 -0.000000454 28 6 0.000002252 -0.000000234 0.000000655 29 6 0.000002438 -0.000001022 0.000000787 30 6 0.000001847 -0.000000077 0.000000674 31 6 0.000003090 -0.000000145 0.000001342 32 1 -0.000001889 -0.000000022 -0.000000683 33 1 -0.000001880 -0.000000648 -0.000001478 34 1 -0.000001906 0.000000894 -0.000000964 35 1 -0.000000755 0.000001971 0.000001356 36 1 0.000000962 -0.000000127 0.000000128 37 1 -0.000000104 -0.000000194 -0.000000346 38 1 0.000000769 -0.000000538 -0.000000134 39 1 0.000001768 -0.000000564 0.000000497 40 1 0.000002828 -0.000000147 0.000001010 41 1 0.000001870 -0.000000249 0.000000499 42 1 -0.000000344 -0.000000953 -0.000000594 43 1 -0.000001022 -0.000001465 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004431 RMS 0.000001321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002631 RMS 0.000000423 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.32D-10 DEPred=-3.82D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.53D-04 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00115 0.00429 0.00574 0.00630 0.01131 Eigenvalues --- 0.01213 0.01387 0.01531 0.01626 0.01839 Eigenvalues --- 0.01862 0.01893 0.01920 0.02079 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02222 0.02223 Eigenvalues --- 0.02226 0.02239 0.02253 0.02258 0.02282 Eigenvalues --- 0.02322 0.02368 0.02455 0.02483 0.02517 Eigenvalues --- 0.02587 0.02635 0.03660 0.04680 0.05335 Eigenvalues --- 0.05545 0.06365 0.06682 0.07120 0.07499 Eigenvalues --- 0.07913 0.08244 0.09272 0.12066 0.12785 Eigenvalues --- 0.15587 0.15887 0.15924 0.15975 0.16002 Eigenvalues --- 0.16004 0.16008 0.16016 0.16047 0.16116 Eigenvalues --- 0.16276 0.16855 0.19991 0.21956 0.22047 Eigenvalues --- 0.22987 0.23126 0.23415 0.23641 0.23791 Eigenvalues --- 0.23960 0.24190 0.24564 0.24951 0.25011 Eigenvalues --- 0.25056 0.25323 0.25805 0.25862 0.26477 Eigenvalues --- 0.27964 0.28790 0.33187 0.34041 0.34917 Eigenvalues --- 0.35370 0.35459 0.35507 0.35804 0.35849 Eigenvalues --- 0.35878 0.35928 0.35974 0.36067 0.36196 Eigenvalues --- 0.36340 0.36465 0.37260 0.39309 0.40883 Eigenvalues --- 0.41123 0.41622 0.42000 0.42244 0.42955 Eigenvalues --- 0.44301 0.45257 0.45704 0.46157 0.46542 Eigenvalues --- 0.46874 0.47250 0.47293 0.47933 0.49429 Eigenvalues --- 0.50226 0.52066 0.52321 0.52558 0.53955 Eigenvalues --- 0.54233 0.54901 0.55571 0.55770 0.57301 Eigenvalues --- 0.61190 0.71152 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.37809119D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89607 0.10393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33986 -0.00000 0.00000 -0.00001 -0.00001 3.33984 R2 3.17939 0.00000 0.00000 0.00000 0.00000 3.17939 R3 2.54466 0.00000 -0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00001 -0.00001 2.59307 R5 1.82333 0.00000 -0.00000 0.00000 0.00000 1.82333 R6 2.66158 -0.00000 0.00000 -0.00001 -0.00001 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 -0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 -0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 -0.00000 0.00000 0.00000 2.52937 R14 2.52531 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 -0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 -0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 0.00000 2.05626 R21 2.94600 0.00000 -0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77890 R23 2.63470 0.00000 -0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61336 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 0.00000 0.00000 2.05111 R30 2.57682 0.00000 -0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 -0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04211 R33 2.64382 -0.00000 -0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 -0.00000 0.00000 0.00000 2.03572 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 -0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 -0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 0.00000 -0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 -0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 -0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 -0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78477 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0.00000 0.00000 0.00000 -3.11974 D41 1.95806 0.00000 -0.00000 0.00003 0.00003 1.95809 D42 -1.09375 -0.00000 -0.00000 0.00002 0.00001 -1.09374 D43 -2.20515 -0.00000 -0.00000 0.00002 0.00002 -2.20513 D44 1.02622 -0.00000 0.00000 0.00001 0.00001 1.02623 D45 0.09523 -0.00000 0.00001 -0.00006 -0.00006 0.09517 D46 -3.03032 -0.00000 0.00000 -0.00005 -0.00004 -3.03036 D47 -1.96282 -0.00000 0.00001 -0.00008 -0.00007 -1.96289 D48 1.19482 -0.00000 0.00001 -0.00006 -0.00005 1.19477 D49 2.22642 -0.00000 0.00001 -0.00007 -0.00007 2.22635 D50 -0.89913 -0.00000 0.00000 -0.00006 -0.00005 -0.89918 D51 -3.08361 -0.00000 0.00000 -0.00002 -0.00002 -3.08362 D52 -0.00848 -0.00000 0.00000 -0.00002 -0.00002 -0.00850 D53 -0.02903 0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04610 -0.00000 0.00000 -0.00001 -0.00001 3.04609 D55 0.04678 0.00000 -0.00000 0.00003 0.00002 0.04680 D56 3.13720 0.00000 -0.00000 0.00003 0.00003 3.13723 D57 -3.00634 -0.00000 -0.00000 0.00001 0.00001 -3.00633 D58 0.08408 -0.00000 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0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D103 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000503 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-2.140383D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234339 5.337686 7.762968 2 9 0 -0.207725 7.359470 1.446730 3 9 0 3.021689 10.099794 4.842657 4 8 0 2.777919 5.894574 5.090821 5 1 0 1.833282 5.707153 5.031690 6 7 0 4.858144 6.236903 1.509970 7 7 0 4.811986 8.239427 2.552783 8 7 0 4.709542 7.232479 3.448228 9 7 0 1.913325 7.710854 8.767358 10 7 0 -0.152155 9.184165 15.913828 11 6 0 4.902585 7.589908 1.410712 12 6 0 4.726631 6.050750 2.807255 13 6 0 4.458282 7.509247 4.837526 14 6 0 2.967581 7.287510 5.177269 15 6 0 2.070879 8.054742 4.158625 16 6 0 1.280514 7.344795 3.255759 17 6 0 0.549376 8.051950 2.318819 18 6 0 0.526692 9.444760 2.298461 19 6 0 1.345487 10.136894 3.167174 20 6 0 2.114394 9.440427 4.052113 21 6 0 2.615172 7.815127 6.503879 22 6 0 2.246313 7.099553 7.624127 23 6 0 1.783827 5.497917 9.376054 24 6 0 1.659206 6.840549 9.749088 25 6 0 1.273362 7.321746 11.081149 26 6 0 1.071563 6.440557 12.146450 27 6 0 0.704779 6.915505 13.391613 28 6 0 0.535475 8.288944 13.586186 29 6 0 0.737113 9.179094 12.527209 30 6 0 1.103325 8.694026 11.286655 31 6 0 0.156034 8.783320 14.871060 32 1 0 5.011096 8.109737 0.473483 33 1 0 4.644160 5.110459 3.323733 34 1 0 1.264713 6.266239 3.222130 35 1 0 -0.175215 9.935779 1.631889 36 1 0 2.629676 8.888800 6.625491 37 1 0 1.621442 4.624659 9.985584 38 1 0 1.203574 5.376451 12.014806 39 1 0 0.550396 6.231384 14.212777 40 1 0 0.605453 10.239809 12.682323 41 1 0 1.260964 9.371714 10.461032 42 1 0 4.739329 8.538929 5.022804 43 1 0 5.050480 6.842215 5.460731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067258 0.000000 3 F 5.641437 5.428702 0.000000 4 O 2.783159 4.933496 4.219583 0.000000 5 H 2.785181 4.443849 4.554486 0.964864 0.000000 6 N 6.840535 5.189140 5.422297 4.155360 4.672572 7 N 6.496953 5.214898 3.451037 4.009663 4.629262 8 N 5.322955 5.310520 3.607600 2.866926 3.620337 9 N 2.596878 7.629804 4.726391 4.190861 4.239863 10 N 9.323480 14.581822 11.553462 11.685214 11.595366 11 C 7.248669 5.115629 4.649252 4.575102 5.106551 12 C 5.592770 5.283146 4.841947 3.006084 3.665738 13 C 4.268467 5.769882 2.962222 2.344130 3.189964 14 C 3.320436 4.899455 2.832638 1.408444 1.950732 15 C 4.516680 3.609683 2.356730 2.456669 2.515923 16 C 5.025256 2.342574 3.624908 2.777196 2.478175 17 C 6.312297 1.346577 4.083596 4.159889 3.808695 18 C 7.045918 2.369230 3.623122 5.046694 4.811177 19 C 6.704012 3.617524 2.370290 4.873352 4.830835 20 C 5.533292 4.063328 1.372192 3.753965 3.869875 21 C 2.805005 5.809571 2.853877 2.389925 2.687424 22 C 1.767370 6.652074 4.164040 2.855209 2.971549 23 C 1.682463 8.384857 6.577329 4.416874 4.349681 24 C 2.556178 8.525483 6.045834 4.883220 4.854764 25 C 3.983754 9.747669 7.049325 6.339128 6.286205 26 C 4.667256 10.815035 8.398714 7.279536 7.192907 27 C 6.042409 11.987910 9.412354 8.616459 8.521852 28 C 6.745809 12.197650 9.268750 9.106744 9.029361 29 C 6.300483 11.268574 8.069654 8.381696 8.332993 30 C 4.996057 10.016188 6.868873 7.002111 6.969853 31 C 8.168030 13.504528 10.512561 10.529587 10.444576 32 H 8.278359 5.361548 5.196898 5.586934 6.053772 33 H 5.056251 5.667625 5.461960 2.687060 3.342782 34 H 4.735145 2.552503 4.517656 2.433091 1.977461 35 H 8.033588 2.583159 4.533887 6.084123 5.785671 36 H 3.749741 6.099938 2.190588 3.367874 3.646549 37 H 2.413311 9.150795 7.641171 5.187372 5.075208 38 H 4.375169 10.844738 8.778111 7.119591 7.019246 39 H 6.725652 12.838196 10.434128 9.396031 9.285095 40 H 7.133311 11.627388 8.204764 9.012856 8.976899 41 H 4.949787 9.352209 5.932655 6.575015 6.575281 42 H 4.902186 6.217135 2.327883 3.293079 4.057603 43 H 3.936312 6.635395 3.887136 2.489857 3.438430 6 7 8 9 10 6 N 0.000000 7 N 2.258249 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969577 6.877686 6.028334 0.000000 10 N 15.532565 14.284704 13.521700 7.583462 0.000000 11 C 1.357369 1.316969 2.077617 7.941696 15.441257 12 C 1.317154 2.205073 1.344479 6.796577 14.331891 13 C 3.584882 2.424524 1.438708 4.686260 12.113874 14 C 4.257591 3.346027 2.455002 3.765557 11.340360 15 C 4.253088 3.182217 2.853651 4.624229 12.016750 16 C 4.132147 3.710234 3.436261 5.559871 12.870996 17 C 4.744904 4.273140 4.387947 6.600027 13.660100 18 C 5.447343 4.458840 4.869537 6.839284 13.634770 19 C 5.504091 3.999309 4.453255 6.129451 12.869647 20 C 4.924756 3.311706 3.460420 5.026468 12.079040 21 C 5.697441 4.540615 3.750049 2.372087 9.903510 22 C 6.704381 5.796595 4.850082 1.338487 8.877917 23 C 8.477782 7.952524 6.834298 2.298776 7.751061 24 C 8.858931 7.980206 7.011348 1.336340 6.839414 25 C 10.277889 9.278848 8.371188 2.431993 5.371731 26 C 11.292226 10.452997 9.461559 3.706816 4.818508 27 C 12.604935 11.666283 10.724248 4.845297 3.498960 28 C 12.989662 11.833300 11.014406 5.045173 2.586923 29 C 12.125136 10.815579 10.099376 4.204246 3.501430 30 C 10.757309 9.499545 8.751107 2.823046 4.819460 31 C 14.391414 13.180048 12.394379 6.441540 1.158889 32 H 2.145974 2.092833 3.116027 8.862485 16.316182 33 H 2.145786 3.226913 2.126674 6.622127 14.075163 34 H 3.980590 4.113956 3.584910 5.766902 13.099657 35 H 6.247500 5.347694 5.870926 7.760619 14.301722 36 H 6.177959 4.665952 4.142975 2.547216 9.700466 37 H 9.214749 8.859608 7.685968 3.330747 7.686275 38 H 11.155619 10.523647 9.440493 4.061909 5.615966 39 H 13.413353 12.575725 11.583446 5.805084 3.479378 40 H 12.606748 11.149171 10.543058 4.840774 3.482956 41 H 10.143385 8.742553 8.102372 2.460195 5.636050 42 H 4.201600 2.489174 2.046213 4.763789 11.956477 43 H 4.001488 3.235003 2.078152 4.640049 11.908794 11 12 13 14 15 11 C 0.000000 12 C 2.085737 0.000000 13 C 3.456438 2.514205 0.000000 14 C 4.245307 3.200124 1.544922 0.000000 15 C 3.973117 3.590989 2.541292 1.558959 0.000000 16 C 4.072306 3.708292 3.553483 2.557670 1.394227 17 C 4.470858 4.657556 4.681662 3.821363 2.387439 18 C 4.834979 5.423805 5.064629 4.347321 2.788705 19 C 4.714365 5.315849 4.402737 3.845863 2.417546 20 C 4.263265 4.456834 3.136900 2.574676 1.390454 21 C 5.587784 4.608288 2.503468 1.470533 2.419480 22 C 6.775157 5.518534 3.581312 2.557864 3.599009 23 C 8.806233 7.219061 5.638829 4.715264 5.817329 24 C 8.978283 7.630330 5.692577 4.776312 5.735592 25 C 10.332498 9.055265 7.011541 6.142260 7.006757 26 C 11.456605 10.036535 8.126028 7.271981 8.210333 27 C 12.712922 11.355692 9.360220 8.528430 9.402774 28 C 12.953859 11.779672 9.619532 8.810670 9.554644 29 C 11.977194 10.962677 8.704408 7.910417 8.548467 30 C 10.638971 9.592471 7.365508 6.540516 7.221749 31 C 14.322533 13.186838 10.991106 10.203521 10.906590 32 H 1.077216 3.125194 4.439714 5.193997 4.714676 33 H 3.142308 1.075964 2.842588 3.314523 3.998453 34 H 4.274043 3.493340 3.788595 2.786632 2.173860 35 H 5.597865 6.364199 6.134612 5.427726 3.868803 36 H 5.834994 5.199103 2.905819 2.185328 2.663331 37 H 9.648162 7.950116 6.547596 5.658866 6.776497 38 H 11.446785 9.881579 8.164269 7.315448 8.345360 39 H 13.589703 12.147408 10.237180 9.412683 10.330657 40 H 12.350568 11.491270 9.156478 8.403663 8.920505 41 H 9.916881 9.034376 6.731675 5.930818 6.489277 42 H 3.738248 3.331645 1.083310 2.174627 2.846378 43 H 4.121113 2.787873 1.088125 2.148745 3.470407 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393144 0.000000 19 C 2.794260 2.387570 1.379905 0.000000 20 C 2.391905 2.716884 2.365610 1.363599 0.000000 21 C 3.542994 4.673149 4.970210 4.258674 2.983879 22 C 4.480575 5.650925 6.067933 5.468213 4.272748 23 C 6.412666 7.606019 8.200627 7.762889 6.633024 24 C 6.523879 7.609739 7.973478 7.367897 6.278701 25 C 7.825427 8.822459 9.066439 8.400075 7.389417 26 C 8.938998 9.972542 10.310432 9.714183 8.695114 27 C 10.161265 11.132045 11.379230 10.739041 9.776937 28 C 10.400203 11.269868 11.346749 10.612580 9.732289 29 C 9.466769 10.272144 10.234361 9.428561 8.590253 30 C 8.145374 9.007842 9.037906 8.250242 7.342886 31 C 11.757934 12.579681 12.595441 11.841787 11.014380 32 H 4.716294 4.828617 5.022222 4.980163 4.792516 33 H 4.038687 5.140961 6.065550 6.014217 5.067433 34 H 1.079196 2.125193 3.391289 3.871888 3.389144 35 H 3.386636 2.132069 1.085399 2.170272 3.368259 36 H 3.944525 4.855449 4.843017 3.894462 2.681805 37 H 7.266768 8.466105 9.139131 8.772206 7.657722 38 H 8.977817 10.079605 10.555410 10.048013 8.986099 39 H 11.037618 12.032486 12.340068 11.742680 10.769547 40 H 9.884175 10.592077 10.414552 9.544438 8.797524 41 H 7.484968 8.279117 8.195856 7.334372 6.465857 42 H 4.063472 5.010428 5.097930 4.185095 2.940276 43 H 4.396263 5.620944 6.102283 5.462809 4.165995 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782854 2.418342 0.000000 24 C 3.520662 2.219739 1.399051 0.000000 25 C 4.795339 3.598195 2.548387 1.467928 0.000000 26 C 6.009224 4.718657 3.011807 2.500532 1.397170 27 C 7.204152 5.972780 4.393019 3.766236 2.413827 28 C 7.396534 6.315677 5.203213 4.252522 2.784809 29 C 6.455077 5.535557 4.957464 3.746599 2.414207 30 C 5.092455 4.154863 3.785313 2.471537 1.397963 31 C 8.774650 7.728026 6.605957 5.680535 4.212843 32 H 6.495607 7.732800 9.823066 9.943986 11.274491 33 H 4.641697 5.310325 6.705387 7.293035 8.742401 34 H 3.872036 4.586450 6.223389 6.564041 7.929587 35 H 6.001642 7.057966 9.138083 8.878878 9.910603 36 H 1.080636 2.084621 4.447375 3.859275 4.914075 37 H 4.825853 3.477362 1.077254 2.228794 2.931842 38 H 6.189513 4.830575 2.704526 2.735811 2.158879 39 H 8.136256 6.858584 5.045119 4.639511 3.393916 40 H 6.934783 6.175676 5.899620 4.611857 3.394842 41 H 4.462724 3.765855 4.056706 2.659371 2.141744 42 H 2.688776 3.879924 6.077296 5.891470 7.085055 43 H 2.822311 3.551035 5.273320 5.467243 6.788642 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785035 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402995 1.381439 0.000000 31 C 3.708131 2.445121 1.428035 2.447024 3.708543 32 H 12.432386 13.669258 13.856633 12.833657 11.512461 33 H 9.611084 10.960799 11.502261 10.794571 9.422717 34 H 8.928112 10.205560 10.584743 9.764609 8.423584 35 H 11.150203 12.173231 12.088108 10.959604 9.817898 36 H 6.237195 7.306130 7.293613 6.204542 4.908578 37 H 2.875620 4.205863 5.250776 5.290064 4.303601 38 H 1.080314 2.124402 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400735 3.864263 40 H 3.865066 3.400581 2.151217 1.080051 2.141309 41 H 3.386471 3.864014 3.386046 2.140236 1.079705 42 H 8.282632 9.431334 9.542871 8.528988 7.244337 43 H 7.790503 9.043747 9.407513 8.602397 7.276718 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921840 4.153821 0.000000 34 H 11.969228 4.998892 3.573067 0.000000 35 H 13.293364 5.619089 7.026551 4.250622 0.000000 36 H 8.609265 6.642687 5.406996 4.508194 5.822339 37 H 6.581015 10.682489 7.331650 6.968956 10.060824 38 H 4.567525 12.456733 9.351103 8.837794 11.423375 39 H 2.664814 14.566889 11.687030 11.013891 13.134984 40 H 2.667191 13.153047 11.410722 10.281981 11.082146 41 H 4.584258 10.742775 8.974706 7.876909 8.962955 42 H 10.865287 4.577596 3.827572 4.525539 6.132067 43 H 10.783217 5.145950 2.780438 4.435663 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521744 0.000000 38 H 6.589012 2.203984 0.000000 39 H 8.303745 4.647351 2.447168 0.000000 40 H 6.527474 6.311461 4.945258 4.291012 0.000000 41 H 4.100970 4.784404 4.287147 4.943902 2.473341 42 H 2.672387 7.047831 8.449315 10.359900 8.868492 43 H 3.377198 6.095092 7.739705 9.860131 9.135277 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764747 1.779729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355189 0.0584715 0.0557011 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6043877409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5691816678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000098 -0.000062 0.000040 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2055 649. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2151 1817. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000112 -0.000000288 -0.000001304 2 9 -0.000001862 0.000002080 0.000001224 3 9 0.000000432 0.000000356 0.000000114 4 8 -0.000001086 0.000001271 -0.000000011 5 1 -0.000001370 0.000000374 -0.000000328 6 7 -0.000003969 -0.000000752 -0.000000033 7 7 -0.000001182 0.000000770 -0.000000260 8 7 -0.000001651 0.000000577 -0.000000683 9 7 0.000000199 -0.000000428 0.000000712 10 7 0.000003140 -0.000000539 0.000000885 11 6 -0.000000909 -0.000001381 0.000000347 12 6 -0.000000377 -0.000001009 -0.000003094 13 6 -0.000000500 -0.000000162 -0.000002007 14 6 0.000000575 -0.000001960 -0.000000792 15 6 -0.000001894 0.000001874 -0.000000436 16 6 -0.000001347 0.000000387 0.000001044 17 6 -0.000001100 0.000000807 0.000000220 18 6 -0.000000574 0.000001868 0.000000702 19 6 -0.000000221 0.000000661 0.000000548 20 6 -0.000000715 -0.000000013 0.000000346 21 6 -0.000000508 0.000000526 0.000001325 22 6 -0.000000247 0.000000082 -0.000001062 23 6 -0.000000559 0.000000040 0.000001435 24 6 0.000001130 -0.000000514 -0.000001479 25 6 0.000001211 -0.000000834 0.000000577 26 6 0.000001009 -0.000000150 0.000000689 27 6 0.000001990 -0.000001158 -0.000000187 28 6 0.000001862 0.000000198 0.000001198 29 6 0.000002512 -0.000000677 0.000000159 30 6 0.000001780 0.000000354 0.000000922 31 6 0.000003734 -0.000000607 0.000000831 32 1 -0.000001977 0.000000010 -0.000000537 33 1 -0.000001921 -0.000000395 -0.000001421 34 1 -0.000001489 0.000001030 -0.000000360 35 1 -0.000000579 0.000001730 0.000001211 36 1 0.000000786 -0.000000503 -0.000000195 37 1 -0.000000109 -0.000000123 -0.000000339 38 1 0.000000772 -0.000000362 -0.000000017 39 1 0.000001781 -0.000000475 0.000000361 40 1 0.000002836 -0.000000270 0.000000969 41 1 0.000001837 -0.000000362 0.000000535 42 1 -0.000000361 -0.000001038 -0.000000654 43 1 -0.000000971 -0.000000997 -0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003969 RMS 0.000001187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002034 RMS 0.000000343 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.83D-10 DEPred=-2.14D-10 R= 8.56D-01 Trust test= 8.56D-01 RLast= 2.54D-04 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00112 0.00342 0.00557 0.00634 0.01113 Eigenvalues --- 0.01170 0.01387 0.01544 0.01617 0.01839 Eigenvalues --- 0.01865 0.01913 0.01935 0.02078 0.02118 Eigenvalues --- 0.02124 0.02182 0.02188 0.02217 0.02224 Eigenvalues --- 0.02225 0.02244 0.02253 0.02258 0.02284 Eigenvalues --- 0.02312 0.02357 0.02469 0.02488 0.02527 Eigenvalues --- 0.02593 0.03078 0.03654 0.04694 0.05330 Eigenvalues --- 0.05548 0.06371 0.06639 0.07067 0.07672 Eigenvalues --- 0.07928 0.08258 0.09249 0.12033 0.12787 Eigenvalues --- 0.15577 0.15871 0.15933 0.15974 0.16002 Eigenvalues --- 0.16002 0.16011 0.16029 0.16038 0.16112 Eigenvalues --- 0.16249 0.17026 0.19860 0.21700 0.22047 Eigenvalues --- 0.22949 0.23056 0.23326 0.23638 0.23816 Eigenvalues --- 0.24016 0.24319 0.24709 0.24948 0.25021 Eigenvalues --- 0.25070 0.25387 0.25838 0.25972 0.26619 Eigenvalues --- 0.28064 0.28835 0.33295 0.33743 0.34894 Eigenvalues --- 0.34998 0.35459 0.35516 0.35798 0.35846 Eigenvalues --- 0.35874 0.35898 0.35951 0.36080 0.36203 Eigenvalues --- 0.36347 0.36446 0.36974 0.39807 0.40351 Eigenvalues --- 0.41002 0.41502 0.42121 0.42259 0.42956 Eigenvalues --- 0.44072 0.45128 0.45827 0.46162 0.46741 Eigenvalues --- 0.47006 0.47246 0.47315 0.47919 0.49492 Eigenvalues --- 0.50340 0.52032 0.52358 0.52533 0.54226 Eigenvalues --- 0.54460 0.55128 0.55650 0.55981 0.57430 Eigenvalues --- 0.60892 0.69300 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.84817299D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11938434D-03 Quartic linear search produced a step of 1.23791. Iteration 1 RMS(Cart)= 0.00032323 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 -0.00001 0.00000 -0.00001 3.33983 R2 3.17939 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 0.00000 2.54466 R4 2.59307 0.00000 -0.00001 0.00000 -0.00001 2.59306 R5 1.82333 0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 -0.00000 -0.00001 0.00000 -0.00001 2.66157 R7 2.56506 -0.00000 -0.00000 0.00000 -0.00000 2.56505 R8 2.48906 -0.00000 0.00000 -0.00000 0.00000 2.48906 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 0.00000 2.48871 R11 2.54070 0.00000 -0.00000 0.00000 -0.00000 2.54069 R12 2.71876 -0.00000 0.00000 -0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 0.00000 2.03328 R18 2.91948 0.00000 -0.00000 -0.00001 -0.00001 2.91947 R19 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00001 2.94601 R22 2.77890 0.00000 -0.00000 0.00000 -0.00000 2.77890 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 0.00000 2.03939 R27 2.63266 0.00000 -0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60691 R32 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 -0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 -0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 -0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 -0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R42 2.64187 0.00000 -0.00000 0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 0.00000 2.69860 R44 2.61054 -0.00000 0.00000 -0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 -0.00000 0.00000 -0.00000 1.78868 A4 1.78477 -0.00000 -0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91566 A6 2.10569 -0.00000 0.00000 -0.00000 0.00000 2.10570 A7 2.25451 0.00000 -0.00001 0.00000 -0.00001 2.25451 A8 1.95772 0.00000 -0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 -0.00000 0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 -0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 -0.00000 -0.00000 -0.00000 1.92474 A13 2.21923 -0.00000 -0.00000 0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 0.00000 2.13922 A15 1.93185 0.00000 -0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 -0.00000 -0.00000 -0.00001 1.91780 A18 1.92745 -0.00000 0.00000 0.00000 0.00001 1.92746 A19 1.88726 -0.00000 -0.00001 -0.00000 -0.00001 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 0.00000 1.92146 A21 1.83214 -0.00000 0.00001 -0.00000 0.00000 1.83215 A22 1.94891 0.00000 -0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00001 -0.00000 0.00001 1.95838 A24 1.91843 0.00000 0.00001 0.00001 0.00002 1.91846 A25 1.95857 0.00000 -0.00000 0.00002 0.00002 1.95859 A26 1.84943 -0.00000 -0.00003 -0.00002 -0.00005 1.84938 A27 2.09278 -0.00000 0.00000 0.00000 0.00001 2.09278 A28 2.12059 0.00000 -0.00000 -0.00000 -0.00000 2.12058 A29 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06643 A30 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00001 -0.00000 0.00001 2.13814 A32 2.07395 -0.00000 -0.00001 -0.00000 -0.00001 2.07394 A33 2.06356 0.00000 -0.00000 0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 -0.00000 0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 -0.00000 0.00000 2.12908 A36 2.07442 -0.00000 -0.00000 0.00000 0.00000 2.07442 A37 2.06211 0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 -0.00000 0.00000 -0.00000 2.14532 A39 2.07941 0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04365 A41 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 0.00000 -0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01260 0.00000 -0.00000 0.00000 0.00000 2.01261 A46 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 -0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 -0.00000 0.00000 -0.00000 1.95076 A50 2.10093 0.00000 -0.00000 -0.00001 -0.00001 2.10092 A51 2.23147 0.00000 0.00001 0.00001 0.00001 2.23148 A52 1.99564 0.00000 -0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 -0.00000 -0.00000 -0.00000 2.09802 A54 2.18947 -0.00000 0.00000 0.00000 0.00001 2.18948 A55 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 0.00000 2.07962 A57 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 -0.00000 -0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 -0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 -0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 -0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A66 2.09375 0.00000 -0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 -0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 -0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 0.00000 2.07826 A72 2.10018 0.00000 -0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 A74 3.14131 -0.00000 0.00001 -0.00001 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 -0.00000 0.00000 -0.00483 D2 3.08272 -0.00000 0.00001 -0.00001 0.00000 3.08272 D3 0.00054 -0.00000 -0.00000 0.00001 0.00001 0.00055 D4 3.13512 0.00000 0.00001 0.00003 0.00004 3.13516 D5 -2.85090 0.00000 0.00004 0.00002 0.00006 -2.85083 D6 -0.77294 0.00000 0.00006 0.00003 0.00009 -0.77285 D7 1.30058 -0.00000 0.00003 0.00000 0.00004 1.30061 D8 0.00358 -0.00000 0.00001 -0.00002 -0.00002 0.00356 D9 3.13761 -0.00000 0.00000 -0.00001 -0.00001 3.13761 D10 -0.01198 0.00000 -0.00002 0.00005 0.00003 -0.01194 D11 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D12 -0.01324 0.00000 -0.00002 0.00004 0.00002 -0.01322 D13 -3.03649 0.00000 0.00001 0.00001 0.00002 -3.03647 D14 0.00598 0.00000 0.00001 -0.00001 -0.00000 0.00597 D15 -3.12819 -0.00000 0.00001 -0.00002 -0.00001 -3.12821 D16 0.01671 -0.00000 0.00002 -0.00006 -0.00004 0.01667 D17 -3.12758 -0.00000 0.00001 -0.00001 -0.00000 -3.12758 D18 3.02690 -0.00000 -0.00001 -0.00003 -0.00004 3.02686 D19 -0.11739 -0.00000 -0.00002 0.00002 -0.00000 -0.11739 D20 1.75286 0.00000 -0.00004 0.00001 -0.00003 1.75283 D21 -0.35486 -0.00000 -0.00004 -0.00000 -0.00004 -0.35490 D22 -2.44710 -0.00000 -0.00005 0.00000 -0.00004 -2.44714 D23 -1.24490 -0.00000 -0.00000 -0.00003 -0.00003 -1.24493 D24 2.93056 -0.00000 -0.00001 -0.00003 -0.00005 2.93051 D25 0.83833 -0.00000 -0.00001 -0.00003 -0.00005 0.83828 D26 0.00793 0.00000 -0.00001 -0.00000 -0.00001 0.00792 D27 -3.08213 0.00000 -0.00002 0.00001 -0.00001 -3.08214 D28 -0.00764 -0.00000 0.00001 0.00001 0.00001 -0.00762 D29 -3.13922 0.00000 0.00000 -0.00001 -0.00001 -3.13923 D30 1.21208 -0.00000 0.00002 0.00003 0.00004 1.21213 D31 -0.88621 -0.00000 0.00001 0.00002 0.00003 -0.88618 D32 -2.93952 -0.00000 0.00003 0.00003 0.00007 -2.93946 D33 -2.99283 0.00000 0.00003 0.00003 0.00006 -2.99277 D34 1.19207 -0.00000 0.00002 0.00002 0.00004 1.19211 D35 -0.86124 0.00000 0.00004 0.00004 0.00008 -0.86117 D36 -0.88946 0.00000 0.00003 0.00003 0.00006 -0.88940 D37 -2.98775 -0.00000 0.00002 0.00002 0.00004 -2.98771 D38 1.24212 0.00000 0.00004 0.00004 0.00008 1.24220 D39 -0.06791 -0.00000 0.00002 0.00003 0.00005 -0.06786 D40 -3.11974 -0.00000 0.00000 0.00002 0.00003 -3.11971 D41 1.95809 -0.00000 0.00004 0.00003 0.00007 1.95816 D42 -1.09374 -0.00000 0.00002 0.00003 0.00005 -1.09369 D43 -2.20513 0.00000 0.00003 0.00005 0.00007 -2.20506 D44 1.02623 0.00000 0.00001 0.00004 0.00005 1.02628 D45 0.09517 -0.00000 -0.00007 -0.00004 -0.00012 0.09505 D46 -3.03036 0.00000 -0.00005 -0.00003 -0.00008 -3.03045 D47 -1.96289 -0.00000 -0.00009 -0.00005 -0.00014 -1.96303 D48 1.19477 0.00000 -0.00007 -0.00004 -0.00010 1.19466 D49 2.22635 -0.00000 -0.00008 -0.00006 -0.00014 2.22621 D50 -0.89918 -0.00000 -0.00007 -0.00004 -0.00011 -0.89929 D51 -3.08362 0.00000 -0.00002 -0.00000 -0.00002 -3.08364 D52 -0.00850 -0.00000 -0.00003 -0.00001 -0.00004 -0.00854 D53 -0.02903 0.00000 -0.00000 0.00000 0.00000 -0.02903 D54 3.04609 -0.00000 -0.00001 -0.00001 -0.00001 3.04608 D55 0.04680 -0.00000 0.00003 0.00001 0.00004 0.04684 D56 3.13723 -0.00000 0.00004 0.00001 0.00004 3.13728 D57 -3.00633 0.00000 0.00001 0.00000 0.00001 -3.00632 D58 0.08410 -0.00000 0.00002 0.00000 0.00002 0.08411 D59 3.13722 0.00000 -0.00000 -0.00000 -0.00001 3.13722 D60 -0.05981 0.00000 -0.00001 -0.00001 -0.00002 -0.05983 D61 0.05961 0.00000 0.00000 0.00001 0.00001 0.05962 D62 -3.13742 0.00000 -0.00001 0.00000 -0.00001 -3.13743 D63 -3.10125 -0.00000 0.00000 0.00000 0.00001 -3.10125 D64 0.09438 -0.00000 0.00002 0.00001 0.00003 0.09441 D65 0.09657 -0.00000 0.00002 0.00001 0.00002 0.09660 D66 -2.99098 -0.00000 0.00003 0.00002 0.00005 -2.99094 D67 -0.04192 0.00000 -0.00000 -0.00000 -0.00000 -0.04193 D68 3.04291 -0.00000 -0.00002 -0.00001 -0.00003 3.04288 D69 3.04109 -0.00000 -0.00001 -0.00000 -0.00001 3.04108 D70 -0.04786 0.00000 -0.00002 -0.00000 -0.00002 -0.04788 D71 0.09120 0.00000 0.00002 0.00004 0.00007 0.09127 D72 -3.10889 0.00000 0.00003 0.00003 0.00007 -3.10882 D73 -3.06622 0.00000 0.00000 0.00003 0.00003 -3.06618 D74 0.01688 0.00000 0.00002 0.00002 0.00003 0.01692 D75 0.00389 0.00000 -0.00000 -0.00001 -0.00001 0.00388 D76 3.13486 0.00000 0.00000 0.00001 0.00001 3.13487 D77 -3.13004 -0.00000 -0.00001 -0.00004 -0.00005 -3.13009 D78 0.00094 -0.00000 -0.00001 -0.00002 -0.00003 0.00091 D79 -3.08052 -0.00000 -0.00009 -0.00032 -0.00041 -3.08092 D80 0.06189 -0.00000 -0.00008 -0.00031 -0.00039 0.06150 D81 0.07227 -0.00000 -0.00009 -0.00034 -0.00043 0.07185 D82 -3.06850 -0.00000 -0.00009 -0.00033 -0.00042 -3.06892 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13835 D84 0.00846 0.00000 -0.00001 -0.00002 -0.00003 0.00843 D85 0.00242 -0.00000 -0.00000 -0.00001 -0.00001 0.00241 D86 -3.13395 0.00000 -0.00001 -0.00003 -0.00004 -3.13399 D87 3.13857 -0.00000 -0.00000 -0.00000 -0.00001 3.13856 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00001 -0.00162 D89 -0.00223 -0.00000 0.00000 0.00001 0.00001 -0.00222 D90 3.14078 0.00000 0.00000 0.00001 0.00001 3.14079 D91 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D92 -3.14082 0.00000 -0.00000 -0.00000 -0.00001 -3.14083 D93 3.13565 0.00000 0.00001 0.00003 0.00004 3.13569 D94 -0.00435 0.00000 0.00001 0.00002 0.00002 -0.00433 D95 -0.00099 0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 -0.00000 -0.00001 3.14113 D97 3.13902 0.00000 0.00000 0.00001 0.00001 3.13903 D98 -0.00204 0.00000 0.00000 0.00001 0.00001 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14094 D102 -0.00016 -0.00000 0.00000 0.00000 0.00001 -0.00015 D103 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14034 0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D106 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001872 0.000006 NO RMS Displacement 0.000323 0.000004 NO Predicted change in Energy=-4.853616D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234493 5.337673 7.762986 2 9 0 -0.207978 7.359253 1.447101 3 9 0 3.021757 10.099745 4.842575 4 8 0 2.778181 5.894531 5.090857 5 1 0 1.833555 5.707054 5.031726 6 7 0 4.858113 6.237078 1.509829 7 7 0 4.811911 8.239573 2.552698 8 7 0 4.709612 7.232595 3.448124 9 7 0 1.913425 7.710843 8.767341 10 7 0 -0.152360 9.184250 15.913704 11 6 0 4.902453 7.590088 1.410603 12 6 0 4.726753 6.050882 2.807123 13 6 0 4.458428 7.509302 4.837448 14 6 0 2.967765 7.287475 5.177280 15 6 0 2.070928 8.054651 4.158708 16 6 0 1.280477 7.344660 3.255950 17 6 0 0.549200 8.051775 2.319089 18 6 0 0.526444 9.444585 2.298729 19 6 0 1.345321 10.136764 3.167326 20 6 0 2.114378 9.440337 4.052168 21 6 0 2.615371 7.815100 6.503890 22 6 0 2.246466 7.099534 7.624131 23 6 0 1.783905 5.497911 9.376051 24 6 0 1.659253 6.840545 9.749067 25 6 0 1.273353 7.321759 11.081107 26 6 0 1.071030 6.440546 12.146289 27 6 0 0.704199 6.915512 13.391431 28 6 0 0.535369 8.288996 13.586104 29 6 0 0.737527 9.179169 12.527246 30 6 0 1.103783 8.694083 11.286713 31 6 0 0.155874 8.783390 14.870955 32 1 0 5.010835 8.109949 0.473377 33 1 0 4.644399 5.110572 3.323585 34 1 0 1.264712 6.266103 3.222322 35 1 0 -0.175593 9.935566 1.632265 36 1 0 2.629897 8.888773 6.625500 37 1 0 1.621534 4.624650 9.985580 38 1 0 1.202637 5.376401 12.014565 39 1 0 0.549405 6.231370 14.212500 40 1 0 0.606232 10.239918 12.682437 41 1 0 1.261819 9.371791 10.461183 42 1 0 4.739445 8.538986 5.022752 43 1 0 5.050694 6.842267 5.460585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067026 0.000000 3 F 5.641446 5.428695 0.000000 4 O 2.783156 4.933510 4.219574 0.000000 5 H 2.785134 4.443778 4.554486 0.964864 0.000000 6 N 6.840635 5.189267 5.422140 4.155384 4.672541 7 N 6.497015 5.215036 3.450859 4.009680 4.629237 8 N 5.323061 5.310634 3.607478 2.866952 3.620328 9 N 2.596873 7.629541 4.726420 4.190863 4.239855 10 N 9.323488 14.581369 11.553487 11.685219 11.595353 11 C 7.248734 5.115771 4.649067 4.575119 5.106514 12 C 5.592906 5.283282 4.841835 3.006130 3.665742 13 C 4.268563 5.769949 2.962169 2.344127 3.189953 14 C 3.320436 4.899462 2.832632 1.408440 1.950731 15 C 4.516585 3.609682 2.356727 2.456670 2.515893 16 C 5.025088 2.342572 3.624905 2.777207 2.478110 17 C 6.312097 1.346577 4.083589 4.159898 3.808632 18 C 7.045727 2.369231 3.623117 5.046701 4.811128 19 C 6.703878 3.617524 2.370288 4.873356 4.830806 20 C 5.533214 4.063327 1.372187 3.753965 3.869858 21 C 2.805001 5.809494 2.853896 2.389928 2.687445 22 C 1.767364 6.651876 4.164061 2.855211 2.971542 23 C 1.682464 8.384536 6.577352 4.416874 4.349640 24 C 2.556178 8.525155 6.045864 4.883223 4.854739 25 C 3.983756 9.747298 7.049354 6.339131 6.286184 26 C 4.667261 10.814459 8.398768 7.279534 7.192806 27 C 6.042414 11.987327 9.412404 8.616457 8.521765 28 C 6.745816 12.197229 9.268778 9.106750 9.029347 29 C 6.300490 11.268349 8.069656 8.381706 8.333048 30 C 4.996063 10.016010 6.868874 7.002123 6.969919 31 C 8.168038 13.504089 10.512587 10.529593 10.444563 32 H 8.278405 5.361688 5.196692 5.586944 6.053723 33 H 5.056432 5.667744 5.461881 2.687120 3.342810 34 H 4.734985 2.552490 4.517659 2.433121 1.977387 35 H 8.033360 2.583161 4.533883 6.084127 5.785614 36 H 3.749737 6.099900 2.190623 3.367878 3.646589 37 H 2.413306 9.150454 7.641191 5.187364 5.075158 38 H 4.375174 10.844023 8.778190 7.119587 7.019076 39 H 6.725656 12.837491 10.434192 9.396025 9.284965 40 H 7.133319 11.627293 8.204745 9.012870 8.977001 41 H 4.949794 9.352234 5.932626 6.575035 6.575422 42 H 4.902252 6.217238 2.327850 3.293075 4.057600 43 H 3.936476 6.635432 3.887118 2.489823 3.438402 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184054 1.351391 0.000000 9 N 7.969609 6.877686 6.028388 0.000000 10 N 15.532620 14.284708 13.521776 7.583462 0.000000 11 C 1.357368 1.316970 2.077614 7.941692 15.441258 12 C 1.317155 2.205074 1.344478 6.796652 14.331999 13 C 3.584878 2.424526 1.438708 4.686334 12.113970 14 C 4.257575 3.346012 2.454999 3.765557 11.340359 15 C 4.253062 3.182209 2.853658 4.624122 12.016611 16 C 4.132210 3.710318 3.436344 5.559690 12.870737 17 C 4.744972 4.273236 4.388029 6.599795 13.659731 18 C 5.447369 4.458900 4.869590 6.839045 13.634372 19 C 5.504049 3.999293 4.453257 6.129274 12.869362 20 C 4.924676 3.311635 3.460381 5.026370 12.078896 21 C 5.697429 4.540582 3.750049 2.372089 9.903510 22 C 6.704418 5.796605 4.850137 1.338486 8.877918 23 C 8.477887 7.952589 6.834414 2.298776 7.751073 24 C 8.859003 7.980242 7.011439 1.336341 6.839419 25 C 10.277957 9.278875 8.371275 2.431992 5.371734 26 C 11.292373 10.453118 9.461749 3.706827 4.818508 27 C 12.605068 11.666386 10.724422 4.845305 3.498961 28 C 12.989723 11.833313 11.014487 5.045173 2.586924 29 C 12.125123 10.815501 10.099360 4.204236 3.501431 30 C 10.757292 9.499464 8.751081 2.823033 4.819461 31 C 14.391471 13.180056 12.394457 6.441540 1.158889 32 H 2.145973 2.092833 3.116024 8.862454 16.316140 33 H 2.145787 3.226914 2.126674 6.622244 14.075328 34 H 3.980704 4.114074 3.585029 5.766745 13.099422 35 H 6.247560 5.347783 5.870999 7.760329 14.301207 36 H 6.177906 4.665872 4.142929 2.547221 9.700464 37 H 9.214865 8.859679 7.686087 3.330750 7.686307 38 H 11.155839 10.523855 9.440775 4.061933 5.615962 39 H 13.413533 12.575883 11.583677 5.805097 3.479378 40 H 12.606680 11.149023 10.542971 4.840758 3.482957 41 H 10.143297 8.742379 8.102248 2.460170 5.636051 42 H 4.201606 2.489190 2.046216 4.763839 11.956545 43 H 4.001477 3.235010 2.078146 4.640207 11.909003 11 12 13 14 15 11 C 0.000000 12 C 2.085736 0.000000 13 C 3.456436 2.514200 0.000000 14 C 4.245285 3.200131 1.544917 0.000000 15 C 3.973089 3.591000 2.541309 1.558962 0.000000 16 C 4.072376 3.708386 3.553536 2.557679 1.394229 17 C 4.470941 4.657649 4.681717 3.821369 2.387438 18 C 4.835016 5.423862 5.064674 4.347325 2.788705 19 C 4.714320 5.315849 4.402760 3.845866 2.417548 20 C 4.263173 4.456797 3.136898 2.574677 1.390455 21 C 5.587750 4.608306 2.503478 1.470532 2.419438 22 C 6.775164 5.518610 3.581381 2.557866 3.598919 23 C 8.806299 7.219206 5.638944 4.715267 5.817213 24 C 8.978316 7.630446 5.692682 4.776316 5.735472 25 C 10.332522 9.055379 7.011644 6.142262 7.006629 26 C 11.456710 10.036740 8.126245 7.272000 8.210151 27 C 12.713010 11.355883 9.360419 8.528445 9.402593 28 C 12.953869 11.779783 9.619631 8.810671 9.554509 29 C 11.977126 10.962705 8.704399 7.910403 8.548387 30 C 10.638902 9.592490 7.365485 6.540501 7.221682 31 C 14.322537 13.186947 10.991203 10.203521 10.906453 32 H 1.077216 3.125193 4.439712 5.193968 4.714635 33 H 3.142307 1.075964 2.842582 3.314542 3.998473 34 H 4.274157 3.493485 3.788667 2.786656 2.173870 35 H 5.597942 6.364280 6.134664 5.427726 3.868800 36 H 5.834916 5.199079 2.905787 2.185326 2.663319 37 H 9.648238 7.950268 6.547706 5.658863 6.776378 38 H 11.446967 9.881867 8.164585 7.315487 8.345144 39 H 13.589839 12.147651 10.237440 9.412706 10.330446 40 H 12.350439 11.491237 9.156392 8.403638 8.920463 41 H 9.916737 9.034313 6.731535 5.930789 6.489275 42 H 3.738261 3.331641 1.083309 2.174629 2.846425 43 H 4.121113 2.787846 1.088125 2.148736 3.470413 16 17 18 19 20 16 C 0.000000 17 C 1.382926 0.000000 18 C 2.427865 1.393145 0.000000 19 C 2.794263 2.387571 1.379903 0.000000 20 C 2.391907 2.716882 2.365609 1.363599 0.000000 21 C 3.542933 4.673076 4.970133 4.258616 2.983846 22 C 4.480428 5.650747 6.067756 5.468084 4.272673 23 C 6.412453 7.605749 8.200362 7.762704 6.632923 24 C 6.523663 7.609459 7.973195 7.367695 6.278593 25 C 7.825194 8.822146 9.066114 8.399842 7.389295 26 C 8.938647 9.972072 10.309960 9.713858 8.694948 27 C 10.160917 11.131571 11.378746 10.738707 9.776768 28 C 10.399954 11.269520 11.346379 10.612314 9.732153 29 C 9.466634 10.271950 10.234138 9.428389 8.590162 30 C 8.145264 9.007685 9.037723 8.250098 7.342809 31 C 11.757679 12.579320 12.595054 11.841509 11.014240 32 H 4.716350 4.828688 5.022244 4.980094 4.792404 33 H 4.038774 5.141045 6.065605 6.014228 5.067416 34 H 1.079196 2.125185 3.391285 3.871891 3.389151 35 H 3.386634 2.132070 1.085399 2.170270 3.368256 36 H 3.944501 4.855413 4.842974 3.894430 2.681795 37 H 7.266547 8.465824 9.138856 8.772017 7.657619 38 H 8.977385 10.079030 10.554849 10.047639 8.985912 39 H 11.037204 12.031920 12.339499 11.742294 10.769354 40 H 9.884117 10.591987 10.414428 9.544329 8.797464 41 H 7.484984 8.279127 8.195836 7.334337 6.465836 42 H 4.063554 5.010521 5.098019 4.185162 2.940314 43 H 4.396289 5.620974 6.102314 5.462832 4.166001 21 22 23 24 25 21 C 0.000000 22 C 1.379516 0.000000 23 C 3.782857 2.418342 0.000000 24 C 3.520666 2.219741 1.399051 0.000000 25 C 4.795342 3.598196 2.548391 1.467929 0.000000 26 C 6.009247 4.718668 3.011805 2.500535 1.397170 27 C 7.204169 5.972788 4.393021 3.766240 2.413829 28 C 7.396536 6.315679 5.203224 4.252526 2.784812 29 C 6.455060 5.535551 4.957479 3.746601 2.414208 30 C 5.092436 4.154855 3.785328 2.471539 1.397963 31 C 8.774650 7.728027 6.605969 5.680540 4.212847 32 H 6.495558 7.732785 9.823107 9.943989 11.274482 33 H 4.641742 5.310438 6.705580 7.293197 8.742565 34 H 3.871997 4.586325 6.223187 6.563844 7.929375 35 H 6.001549 7.057756 9.137758 8.878530 9.910199 36 H 1.080636 2.084625 4.447378 3.859283 4.914079 37 H 4.825852 3.477360 1.077254 2.228800 2.931861 38 H 6.189556 4.830597 2.704513 2.735817 2.158880 39 H 8.136282 6.858595 5.045116 4.639514 3.393918 40 H 6.934754 6.175665 5.899638 4.611859 3.394843 41 H 4.462684 3.765839 4.056726 2.659374 2.141744 42 H 2.688769 3.879967 6.077382 5.891549 7.085132 43 H 2.822355 3.551170 5.273526 5.467445 6.788850 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785033 2.423235 1.398018 0.000000 30 C 2.412130 2.784388 2.402996 1.381440 0.000000 31 C 3.708131 2.445122 1.428035 2.447025 3.708544 32 H 12.432451 13.669305 13.856604 12.833556 11.512363 33 H 9.611342 10.961045 11.502426 10.794652 9.422787 34 H 8.927773 10.205228 10.584518 9.764502 8.423502 35 H 11.149616 12.172623 12.087635 10.959313 9.817660 36 H 6.237226 7.306154 7.293613 6.204515 4.908547 37 H 2.875621 4.205874 5.250806 5.290102 4.303638 38 H 1.080314 2.124398 3.376121 3.865258 3.398022 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865064 3.400580 2.151217 1.080051 2.141310 41 H 3.386470 3.864013 3.386046 2.140235 1.079705 42 H 8.282844 9.431525 9.542943 8.528929 7.244260 43 H 7.790875 9.044097 9.407723 8.602455 7.276750 31 32 33 34 35 31 C 0.000000 32 H 15.209024 0.000000 33 H 12.922005 4.153820 0.000000 34 H 11.968998 4.998991 3.573205 0.000000 35 H 13.292866 5.619158 7.026625 4.250614 0.000000 36 H 8.609264 6.642594 5.407001 4.508187 5.822280 37 H 6.581046 10.682541 7.331849 6.968741 10.060486 38 H 4.567522 12.456872 9.351444 8.837361 11.422681 39 H 2.664815 14.566981 11.687328 11.013487 13.134269 40 H 2.667191 13.152887 11.410744 10.281954 11.081975 41 H 4.584258 10.742608 8.974694 7.876954 8.962911 42 H 10.865356 4.577612 3.827561 4.525629 6.132164 43 H 10.783427 5.145955 2.780397 4.435701 7.179040 36 37 38 39 40 36 H 0.000000 37 H 5.521746 0.000000 38 H 6.589070 2.203947 0.000000 39 H 8.303783 4.647350 2.447163 0.000000 40 H 6.527426 6.311506 4.945256 4.291012 0.000000 41 H 4.100903 4.784447 4.287148 4.943901 2.473340 42 H 2.672330 7.047912 8.449639 10.360165 8.868336 43 H 3.377199 6.095289 7.740216 9.860569 9.135229 41 42 43 41 H 0.000000 42 H 6.508762 0.000000 43 H 6.764617 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): 0.3355104 0.0584722 0.0557023 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6091231256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5739170646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000409 -0.000242 0.000144 Rot= 1.000000 0.000004 -0.000001 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3150 3028. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 7 cycles NFock= 7 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 -0.000000060 -0.000001651 -0.000000464 2 9 -0.000001675 0.000002232 0.000001479 3 9 0.000001065 0.000001212 0.000000911 4 8 -0.000002034 0.000000238 -0.000001215 5 1 -0.000000926 0.000000336 -0.000000083 6 7 0.000000132 -0.000001099 0.000000760 7 7 -0.000003475 -0.000000213 -0.000001109 8 7 0.000001667 0.000000148 0.000001042 9 7 0.000000739 -0.000000899 0.000000662 10 7 0.000003110 -0.000000373 0.000001221 11 6 -0.000001791 -0.000000173 -0.000000446 12 6 -0.000006010 -0.000000656 -0.000004302 13 6 0.000000627 -0.000000804 -0.000001791 14 6 0.000000759 -0.000000390 -0.000000365 15 6 -0.000001663 0.000001769 -0.000000651 16 6 -0.000000936 0.000000634 0.000000511 17 6 -0.000001801 0.000000519 -0.000000413 18 6 -0.000000792 0.000001771 0.000001085 19 6 0.000000560 0.000000964 0.000000969 20 6 -0.000001851 -0.000000571 -0.000000666 21 6 -0.000000641 -0.000000432 0.000001772 22 6 0.000000109 0.000001699 -0.000000679 23 6 -0.000000896 0.000000311 0.000000547 24 6 0.000001393 -0.000000290 -0.000001332 25 6 0.000001011 -0.000000994 0.000000766 26 6 0.000001530 -0.000000287 0.000000265 27 6 0.000001832 -0.000000927 0.000000200 28 6 0.000001884 0.000000246 0.000001394 29 6 0.000002559 -0.000000431 0.000000142 30 6 0.000001391 0.000000267 0.000000871 31 6 0.000003822 -0.000001001 0.000000102 32 1 -0.000001755 -0.000000063 -0.000000565 33 1 -0.000002048 -0.000000272 -0.000001104 34 1 -0.000001369 0.000001037 0.000000231 35 1 -0.000000425 0.000001615 0.000000899 36 1 0.000000168 -0.000000470 -0.000000456 37 1 -0.000000245 -0.000000054 -0.000000395 38 1 0.000000825 -0.000000289 0.000000051 39 1 0.000001775 -0.000000427 0.000000235 40 1 0.000002862 -0.000000376 0.000000927 41 1 0.000001852 -0.000000351 0.000000536 42 1 -0.000000371 -0.000000954 -0.000000858 43 1 -0.000000906 -0.000000553 -0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006010 RMS 0.000001337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001880 RMS 0.000000433 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 3.63D-10 DEPred=-4.85D-10 R=-7.48D-01 Trust test=-7.48D-01 RLast= 9.34D-04 DXMaxT set to 1.67D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00093 0.00347 0.00571 0.00627 0.01101 Eigenvalues --- 0.01168 0.01385 0.01548 0.01613 0.01839 Eigenvalues --- 0.01866 0.01912 0.01929 0.02079 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02191 0.02223 Eigenvalues --- 0.02226 0.02240 0.02253 0.02258 0.02287 Eigenvalues --- 0.02301 0.02357 0.02466 0.02491 0.02523 Eigenvalues --- 0.02597 0.03533 0.03874 0.04686 0.05327 Eigenvalues --- 0.05554 0.06406 0.06529 0.06978 0.07606 Eigenvalues --- 0.07942 0.08248 0.09240 0.12018 0.12787 Eigenvalues --- 0.15613 0.15851 0.15935 0.15973 0.15998 Eigenvalues --- 0.16002 0.16007 0.16022 0.16057 0.16113 Eigenvalues --- 0.16231 0.16860 0.19936 0.21709 0.22045 Eigenvalues --- 0.22927 0.23079 0.23290 0.23637 0.23838 Eigenvalues --- 0.23959 0.24257 0.24726 0.24938 0.25029 Eigenvalues --- 0.25062 0.25423 0.25837 0.25975 0.26604 Eigenvalues --- 0.28183 0.28787 0.33061 0.33665 0.34782 Eigenvalues --- 0.34938 0.35464 0.35538 0.35797 0.35844 Eigenvalues --- 0.35872 0.35895 0.35949 0.36084 0.36190 Eigenvalues --- 0.36346 0.36449 0.36817 0.39707 0.40383 Eigenvalues --- 0.41143 0.41513 0.42199 0.42271 0.42957 Eigenvalues --- 0.43903 0.45147 0.45766 0.46168 0.46786 Eigenvalues --- 0.46997 0.47259 0.47305 0.47971 0.49477 Eigenvalues --- 0.50311 0.52013 0.52355 0.52542 0.54256 Eigenvalues --- 0.54529 0.55495 0.55714 0.56354 0.57437 Eigenvalues --- 0.60663 0.67342 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.40964888D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10895 0.89105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028310 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33983 0.00000 0.00001 0.00000 0.00001 3.33984 R2 3.17940 0.00000 -0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 -0.00000 -0.00000 2.54466 R4 2.59306 0.00000 0.00001 -0.00000 0.00001 2.59306 R5 1.82333 -0.00000 -0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00001 -0.00000 0.00000 2.66157 R7 2.56505 0.00000 0.00000 -0.00000 0.00000 2.56505 R8 2.48906 -0.00000 -0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 0.00000 -0.00000 2.48871 R11 2.54069 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 -0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 -0.00000 -0.00000 -0.00000 2.03328 R18 2.91947 -0.00000 0.00001 -0.00000 0.00001 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 0.00000 2.05626 R21 2.94601 0.00000 -0.00000 0.00001 0.00000 2.94601 R22 2.77890 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 -0.00000 0.00000 -0.00000 2.63471 R24 2.62758 0.00000 -0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R26 2.03939 -0.00000 -0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 -0.00000 0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R31 2.60691 -0.00000 -0.00000 0.00000 -0.00000 2.60690 R32 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 -0.00000 0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 -0.00000 0.00000 -0.00000 2.64027 R37 2.64177 0.00000 -0.00000 0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 -0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69860 -0.00000 -0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 -0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 -0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 A1 1.55299 -0.00000 -0.00000 0.00000 -0.00000 1.55299 A2 1.90467 0.00000 -0.00000 0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 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0.08411 -0.00000 -0.00002 -0.00001 -0.00002 0.08409 D59 3.13722 0.00000 0.00001 0.00000 0.00001 3.13723 D60 -0.05983 0.00000 0.00002 0.00000 0.00002 -0.05981 D61 0.05962 0.00000 -0.00001 0.00001 0.00001 0.05963 D62 -3.13743 0.00000 0.00001 0.00001 0.00002 -3.13741 D63 -3.10125 -0.00000 -0.00001 -0.00001 -0.00001 -3.10126 D64 0.09441 -0.00000 -0.00003 -0.00000 -0.00003 0.09438 D65 0.09660 -0.00000 -0.00002 -0.00000 -0.00002 0.09657 D66 -2.99094 -0.00000 -0.00004 0.00000 -0.00004 -2.99098 D67 -0.04193 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04288 0.00000 0.00003 -0.00000 0.00002 3.04290 D69 3.04108 0.00000 0.00001 -0.00000 0.00001 3.04109 D70 -0.04788 0.00000 0.00002 0.00000 0.00002 -0.04786 D71 0.09127 0.00000 -0.00006 0.00002 -0.00004 0.09123 D72 -3.10882 0.00000 -0.00006 0.00002 -0.00004 -3.10886 D73 -3.06618 0.00000 -0.00003 0.00001 -0.00002 -3.06620 D74 0.01692 0.00000 -0.00003 0.00001 -0.00002 0.01689 D75 0.00388 0.00000 0.00001 0.00000 0.00001 0.00389 D76 3.13487 0.00000 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-0.00002 -0.00435 D95 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 0.00000 0.00001 -0.00000 0.00000 3.14113 D97 3.13903 -0.00000 -0.00001 -0.00000 -0.00001 3.13902 D98 -0.00204 0.00000 -0.00001 -0.00000 -0.00001 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 -0.00001 -0.00000 -0.00001 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001656 0.000006 NO RMS Displacement 0.000283 0.000004 NO Predicted change in Energy=-6.476376D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234375 5.337686 7.762971 2 9 0 -0.207781 7.359456 1.446821 3 9 0 3.021726 10.099790 4.842649 4 8 0 2.777969 5.894571 5.090828 5 1 0 1.833332 5.707146 5.031708 6 7 0 4.858105 6.236912 1.509935 7 7 0 4.811965 8.239436 2.552753 8 7 0 4.709554 7.232485 3.448198 9 7 0 1.913352 7.710855 8.767356 10 7 0 -0.152227 9.184175 15.913798 11 6 0 4.902535 7.589918 1.410680 12 6 0 4.726643 6.050756 2.807223 13 6 0 4.458321 7.509248 4.837501 14 6 0 2.967629 7.287504 5.177273 15 6 0 2.070896 8.054737 4.158651 16 6 0 1.280507 7.344785 3.255808 17 6 0 0.549347 8.051938 2.318884 18 6 0 0.526663 9.444749 2.298521 19 6 0 1.345480 10.136884 3.167211 20 6 0 2.114409 9.440421 4.052134 21 6 0 2.615231 7.815125 6.503886 22 6 0 2.246353 7.099553 7.624129 23 6 0 1.783842 5.497918 9.376053 24 6 0 1.659219 6.840549 9.749084 25 6 0 1.273359 7.321748 11.081140 26 6 0 1.071506 6.440558 12.146430 27 6 0 0.704707 6.915508 13.391588 28 6 0 0.535441 8.288951 13.586168 29 6 0 0.737133 9.179101 12.527202 30 6 0 1.103360 8.694032 11.286654 31 6 0 0.155983 8.783328 14.871036 32 1 0 5.011010 8.109750 0.473449 33 1 0 4.644198 5.110463 3.323701 34 1 0 1.264710 6.266229 3.222175 35 1 0 -0.175263 9.935766 1.631969 36 1 0 2.629750 8.888797 6.625497 37 1 0 1.621452 4.624660 9.985582 38 1 0 1.203485 5.376448 12.014781 39 1 0 0.550282 6.231385 14.212743 40 1 0 0.605502 10.239819 12.682321 41 1 0 1.261041 9.371720 10.461039 42 1 0 4.739369 8.538929 5.022779 43 1 0 5.050531 6.842213 5.460692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067208 0.000000 3 F 5.641439 5.428701 0.000000 4 O 2.783157 4.933495 4.219583 0.000000 5 H 2.785163 4.443837 4.554486 0.964864 0.000000 6 N 6.840543 5.189150 5.422278 4.155353 4.672557 7 N 6.496960 5.214910 3.451014 4.009657 4.629251 8 N 5.322973 5.310538 3.607589 2.866927 3.620334 9 N 2.596877 7.629739 4.726398 4.190860 4.239848 10 N 9.323482 14.581704 11.553470 11.685213 11.595345 11 C 7.248671 5.115638 4.649228 4.575093 5.106534 12 C 5.592791 5.283173 4.841939 3.006089 3.665740 13 C 4.268489 5.769892 2.962219 2.344129 3.189962 14 C 3.320435 4.899456 2.832640 1.408441 1.950731 15 C 4.516659 3.609682 2.356730 2.456669 2.515918 16 C 5.025219 2.342574 3.624908 2.777195 2.478164 17 C 6.312255 1.346576 4.083595 4.159887 3.808685 18 C 7.045882 2.369229 3.623121 5.046694 4.811171 19 C 6.703988 3.617522 2.370289 4.873351 4.830831 20 C 5.533275 4.063328 1.372191 3.753965 3.869872 21 C 2.805004 5.809555 2.853882 2.389925 2.687423 22 C 1.767369 6.652026 4.164044 2.855208 2.971536 23 C 1.682465 8.384784 6.577335 4.416874 4.349662 24 C 2.556178 8.525404 6.045840 4.883219 4.854745 25 C 3.983754 9.747579 7.049332 6.339127 6.286186 26 C 4.667258 10.814924 8.398724 7.279536 7.192881 27 C 6.042411 11.987793 9.412364 8.616458 8.521826 28 C 6.745811 12.197544 9.268758 9.106744 9.029342 29 C 6.300484 11.268488 8.069659 8.381695 8.332979 30 C 4.996058 10.016111 6.868878 7.002111 6.969841 31 C 8.168032 13.504417 10.512569 10.529587 10.444556 32 H 8.278356 5.361545 5.196867 5.586920 6.053749 33 H 5.056283 5.667658 5.461960 2.687075 3.342797 34 H 4.735110 2.552500 4.517658 2.433094 1.977452 35 H 8.033547 2.583159 4.533885 6.084122 5.785664 36 H 3.749741 6.099931 2.190593 3.367873 3.646553 37 H 2.413313 9.150718 7.641177 5.187372 5.075188 38 H 4.375171 10.844619 8.778123 7.119591 7.019215 39 H 6.725655 12.838067 10.434139 9.396030 9.285066 40 H 7.133311 11.627312 8.204767 9.012855 8.976890 41 H 4.949786 9.352153 5.932656 6.575014 6.575276 42 H 4.902204 6.217148 2.327881 3.293076 4.057601 43 H 3.936347 6.635400 3.887137 2.489852 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877692 6.028352 0.000000 10 N 15.532580 14.284720 13.521730 7.583463 0.000000 11 C 1.357369 1.316969 2.077614 7.941696 15.441266 12 C 1.317153 2.205075 1.344480 6.796596 14.331922 13 C 3.584879 2.424523 1.438707 4.686286 12.113913 14 C 4.257583 3.346020 2.455001 3.765558 11.340363 15 C 4.253083 3.182213 2.853657 4.624201 12.016712 16 C 4.132150 3.710240 3.436276 5.559825 12.870927 17 C 4.744903 4.273144 4.387958 6.599973 13.660009 18 C 5.447336 4.458836 4.869543 6.839234 13.634681 19 C 5.504078 3.999298 4.453255 6.129415 12.869587 20 C 4.924745 3.311694 3.460419 5.026444 12.079005 21 C 5.697436 4.540609 3.750052 2.372089 9.903513 22 C 6.704384 5.796598 4.850096 1.338487 8.877919 23 C 8.477796 7.952539 6.834324 2.298776 7.751061 24 C 8.858940 7.980217 7.011371 1.336340 6.839416 25 C 10.277900 9.278861 8.371213 2.431993 5.371732 26 C 11.292246 10.453020 9.461595 3.706818 4.818507 27 C 12.604954 11.666306 10.724284 4.845298 3.498961 28 C 12.989676 11.833315 11.014435 5.045174 2.586923 29 C 12.125142 10.815584 10.099394 4.204246 3.501431 30 C 10.757313 9.499549 8.751123 2.823046 4.819460 31 C 14.391428 13.180064 12.394408 6.441541 1.158889 32 H 2.145974 2.092832 3.116023 8.862477 16.316181 33 H 2.145785 3.226914 2.126676 6.622155 14.075203 34 H 3.980592 4.113962 3.584926 5.766863 13.099595 35 H 6.247496 5.347693 5.870933 7.760560 14.301610 36 H 6.177947 4.665938 4.142968 2.547221 9.700473 37 H 9.214764 8.859623 7.685995 3.330747 7.686277 38 H 11.155646 10.523678 9.440537 4.061913 5.615965 39 H 13.413378 12.575754 11.583488 5.805087 3.479377 40 H 12.606748 11.149171 10.543070 4.840773 3.482956 41 H 10.143380 8.742547 8.102377 2.460193 5.636051 42 H 4.201601 2.489176 2.046214 4.763816 11.956519 43 H 4.001487 3.235004 2.078150 4.640093 11.908858 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245296 3.200127 1.544921 0.000000 15 C 3.973108 3.591001 2.541298 1.558963 0.000000 16 C 4.072306 3.708314 3.553491 2.557672 1.394227 17 C 4.470855 4.657574 4.681669 3.821365 2.387438 18 C 4.834968 5.423817 5.064634 4.347324 2.788704 19 C 4.714348 5.315853 4.402740 3.845865 2.417544 20 C 4.263250 4.456837 3.136902 2.574679 1.390453 21 C 5.587775 4.608294 2.503474 1.470534 2.419471 22 C 6.775154 5.518550 3.581334 2.557864 3.598986 23 C 8.806241 7.219088 5.638860 4.715265 5.817302 24 C 8.978287 7.630353 5.692608 4.776312 5.735561 25 C 10.332504 9.055291 7.011574 6.142261 7.006725 26 C 11.456620 10.036571 8.126073 7.271984 8.210296 27 C 12.712936 11.355727 9.360265 8.528433 9.402736 28 C 12.953867 11.779701 9.619569 8.810673 9.554609 29 C 11.977193 10.962697 8.704433 7.910418 8.548436 30 C 10.638969 9.592488 7.365531 6.540516 7.221720 31 C 14.322541 13.186867 10.991143 10.203523 10.906554 32 H 1.077216 3.125191 4.439709 5.193983 4.714659 33 H 3.142305 1.075964 2.842589 3.314532 3.998471 34 H 4.274043 3.493364 3.788605 2.786636 2.173863 35 H 5.597858 6.364213 6.134617 5.427729 3.868801 36 H 5.834977 5.199101 2.905814 2.185327 2.663326 37 H 9.648171 7.950145 6.547627 5.658867 6.776470 38 H 11.446807 9.881622 8.164322 7.315454 8.345323 39 H 13.589723 12.147449 10.237230 9.412687 10.330617 40 H 12.350561 11.491284 9.156497 8.403663 8.920477 41 H 9.916870 9.034385 6.731686 5.930817 6.489253 42 H 3.738249 3.331645 1.083309 2.174626 2.846385 43 H 4.121112 2.787867 1.088125 2.148742 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393144 0.000000 19 C 2.794260 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365610 1.363599 0.000000 21 C 3.542981 4.673135 4.970199 4.258666 2.983873 22 C 4.480538 5.650884 6.067897 5.468188 4.272730 23 C 6.412617 7.605960 8.200575 7.762854 6.633002 24 C 6.523825 7.609674 7.973419 7.367856 6.278675 25 C 7.825369 8.822387 9.066371 8.400028 7.389389 26 C 8.938930 9.972455 10.310350 9.714128 8.695082 27 C 10.161193 11.131953 11.379142 10.738983 9.776903 28 C 10.400139 11.269785 11.346670 10.612525 9.732257 29 C 9.466716 10.272075 10.234294 9.428514 8.590224 30 C 8.145325 9.007781 9.037847 8.250200 7.342860 31 C 11.757868 12.579594 12.595356 11.841729 11.014347 32 H 4.716285 4.828603 5.022199 4.980134 4.792492 33 H 4.038715 5.140986 6.065568 6.014228 5.067444 34 H 1.079196 2.125190 3.391288 3.871888 3.389146 35 H 3.386636 2.132070 1.085399 2.170271 3.368258 36 H 3.944519 4.855443 4.843013 3.894460 2.681802 37 H 7.266717 8.466044 9.139077 8.772170 7.657700 38 H 8.977744 10.079512 10.555324 10.047956 8.986067 39 H 11.037541 12.032386 12.339974 11.742617 10.769512 40 H 9.884128 10.592016 10.414492 9.544395 8.797497 41 H 7.484931 8.279072 8.195812 7.334340 6.465835 42 H 4.063483 5.010438 5.097939 4.185102 2.940282 43 H 4.396268 5.620947 6.102286 5.462812 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009229 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495593 7.732791 9.823067 9.943982 11.274489 33 H 4.641711 5.310350 6.705425 7.293068 8.742437 34 H 3.872029 4.586420 6.223344 6.563994 7.929535 35 H 6.001629 7.057926 9.138021 8.878808 9.910521 36 H 1.080635 2.084623 4.447379 3.859280 4.914081 37 H 4.825855 3.477363 1.077254 2.228794 2.931842 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393917 40 H 6.934783 6.175676 5.899620 4.611858 3.394842 41 H 4.462722 3.765853 4.056706 2.659371 2.141743 42 H 2.688779 3.879943 6.077326 5.891500 7.085090 43 H 2.822322 3.551070 5.273371 5.467294 6.788698 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447024 3.708543 32 H 12.432393 13.669264 13.856632 12.833647 11.512451 33 H 9.611130 10.960845 11.502300 10.794601 9.422745 34 H 8.928048 10.205494 10.584686 9.764563 8.423543 35 H 11.150104 12.173124 12.088009 10.959521 9.817826 36 H 6.237203 7.306137 7.293619 6.204546 4.908582 37 H 2.875620 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282680 9.431382 9.542910 8.529014 7.244360 43 H 7.790575 9.043820 9.407574 8.602443 7.276760 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921879 4.153819 0.000000 34 H 11.969169 4.998883 3.573100 0.000000 35 H 13.293259 5.619069 7.026572 4.250621 0.000000 36 H 8.609271 6.642666 5.407001 4.508192 5.822334 37 H 6.581017 10.682492 7.331689 6.968909 10.060760 38 H 4.567525 12.456747 9.351156 8.837724 11.423271 39 H 2.664814 14.566900 11.687081 11.013819 13.134867 40 H 2.667191 13.153032 11.410746 10.281942 11.082072 41 H 4.584259 10.742756 8.974724 7.876880 8.962901 42 H 10.865327 4.577597 3.827571 4.525549 6.132076 43 H 10.783279 5.145950 2.780430 4.435669 7.179005 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589022 2.203981 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527477 6.311463 4.945257 4.291012 0.000000 41 H 4.100971 4.784406 4.287147 4.943902 2.473342 42 H 2.672378 7.047860 8.449370 10.359955 8.868510 43 H 3.377197 6.095142 7.739788 9.860211 9.135313 41 42 43 41 H 0.000000 42 H 6.508993 0.000000 43 H 6.764771 1.779729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355176 0.0584717 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6056417294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5704356504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000365 0.000218 -0.000128 Rot= 1.000000 -0.000004 0.000001 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2476 1739. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 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 -0.000000524 -0.000000590 -0.000000332 2 9 -0.000001703 0.000001902 0.000000922 3 9 0.000000557 0.000000302 0.000000286 4 8 -0.000001566 -0.000000001 -0.000000345 5 1 -0.000001014 0.000000437 -0.000000351 6 7 -0.000001871 -0.000000426 -0.000000529 7 7 -0.000001620 -0.000000529 -0.000000898 8 7 -0.000000580 -0.000000377 -0.000000263 9 7 0.000000559 -0.000000320 0.000000302 10 7 0.000003378 -0.000000442 0.000001150 11 6 -0.000001739 0.000000151 -0.000001065 12 6 -0.000002706 -0.000000487 -0.000001697 13 6 -0.000000632 -0.000000526 -0.000001197 14 6 -0.000000029 -0.000000358 -0.000000576 15 6 -0.000000939 0.000000859 0.000000084 16 6 -0.000001299 0.000000850 0.000000352 17 6 -0.000001472 0.000000953 0.000000276 18 6 -0.000000651 0.000001585 0.000000926 19 6 -0.000000016 0.000001036 0.000000845 20 6 -0.000000658 0.000000202 -0.000000166 21 6 -0.000000297 0.000000063 0.000000432 22 6 -0.000000188 0.000000132 -0.000000210 23 6 -0.000000123 0.000000102 0.000000050 24 6 0.000000812 -0.000000444 -0.000000415 25 6 0.000001171 -0.000000550 0.000000390 26 6 0.000001244 -0.000000415 0.000000110 27 6 0.000001806 -0.000000670 0.000000353 28 6 0.000002268 -0.000000182 0.000000872 29 6 0.000002441 -0.000000283 0.000000544 30 6 0.000001780 -0.000000116 0.000000659 31 6 0.000003229 -0.000000722 0.000000476 32 1 -0.000001833 -0.000000053 -0.000000790 33 1 -0.000002035 -0.000000309 -0.000001152 34 1 -0.000001594 0.000000947 0.000000129 35 1 -0.000000738 0.000001681 0.000001118 36 1 0.000000509 -0.000000208 -0.000000022 37 1 -0.000000133 -0.000000189 -0.000000405 38 1 0.000000744 -0.000000342 0.000000011 39 1 0.000001801 -0.000000494 0.000000246 40 1 0.000002883 -0.000000361 0.000000904 41 1 0.000001833 -0.000000245 0.000000584 42 1 -0.000000198 -0.000000745 -0.000000588 43 1 -0.000000855 -0.000000819 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000120 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 DE= -6.87D-10 DEPred=-6.48D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.36D-04 DXMaxT set to 1.67D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00109 0.00336 0.00570 0.00632 0.01082 Eigenvalues --- 0.01173 0.01373 0.01543 0.01611 0.01839 Eigenvalues --- 0.01867 0.01920 0.01925 0.02078 0.02118 Eigenvalues --- 0.02122 0.02165 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02239 0.02253 0.02258 0.02275 Eigenvalues --- 0.02290 0.02358 0.02468 0.02496 0.02522 Eigenvalues --- 0.02603 0.03641 0.03880 0.04676 0.05338 Eigenvalues --- 0.05549 0.06394 0.06462 0.07026 0.07542 Eigenvalues --- 0.07927 0.08246 0.09217 0.12032 0.12801 Eigenvalues --- 0.15708 0.15860 0.15941 0.15972 0.15992 Eigenvalues --- 0.16002 0.16007 0.16021 0.16080 0.16118 Eigenvalues --- 0.16205 0.16925 0.20043 0.21946 0.22049 Eigenvalues --- 0.22841 0.23041 0.23298 0.23645 0.23857 Eigenvalues --- 0.23941 0.24276 0.24730 0.24919 0.25038 Eigenvalues --- 0.25050 0.25470 0.25839 0.25999 0.26630 Eigenvalues --- 0.28142 0.28974 0.33046 0.33941 0.34854 Eigenvalues --- 0.34963 0.35468 0.35571 0.35799 0.35846 Eigenvalues --- 0.35874 0.35908 0.35950 0.36094 0.36186 Eigenvalues --- 0.36348 0.36493 0.36788 0.39365 0.40525 Eigenvalues --- 0.41238 0.41516 0.42193 0.42275 0.42957 Eigenvalues --- 0.43844 0.45145 0.45756 0.46173 0.46804 Eigenvalues --- 0.46928 0.47276 0.47304 0.48003 0.49483 Eigenvalues --- 0.50289 0.52114 0.52333 0.52553 0.54249 Eigenvalues --- 0.54627 0.55509 0.55678 0.56343 0.57239 Eigenvalues --- 0.60770 0.66914 1.28931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.21937899D-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=F Rises=F RFO-DIIS coefs: 0.90624 0.09376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 -0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 -0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59306 0.00000 -0.00000 0.00000 -0.00000 2.59306 R5 1.82333 -0.00000 -0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 -0.00000 -0.00000 -0.00000 2.66157 R7 2.56505 0.00000 -0.00000 0.00000 0.00000 2.56505 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 -0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 -0.00000 0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 -0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 -0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 -0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 -0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 -0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 -0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 -0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 -0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 -0.00000 0.00000 0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 -0.00000 0.00000 0.00000 1.78476 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91566 A6 2.10569 0.00000 0.00000 -0.00000 0.00000 2.10569 A7 2.25451 0.00000 -0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 -0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 -0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 -0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 -0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 -0.00000 0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 -0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 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-0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 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 0.000034 0.000004 NO Predicted change in Energy=-1.895728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234390 5.337685 7.762972 2 9 0 -0.207814 7.359438 1.446876 3 9 0 3.021744 10.099787 4.842641 4 8 0 2.778005 5.894567 5.090832 5 1 0 1.833369 5.707137 5.031708 6 7 0 4.858099 6.236923 1.509917 7 7 0 4.811946 8.239446 2.552735 8 7 0 4.709563 7.232495 3.448182 9 7 0 1.913369 7.710854 8.767355 10 7 0 -0.152259 9.184183 15.913780 11 6 0 4.902512 7.589929 1.410661 12 6 0 4.726650 6.050766 2.807206 13 6 0 4.458344 7.509255 4.837488 14 6 0 2.967657 7.287501 5.177275 15 6 0 2.070906 8.054730 4.158665 16 6 0 1.280504 7.344774 3.255838 17 6 0 0.549327 8.051923 2.318924 18 6 0 0.526637 9.444734 2.298561 19 6 0 1.345467 10.136874 3.167234 20 6 0 2.114414 9.440414 4.052144 21 6 0 2.615263 7.815122 6.503889 22 6 0 2.246375 7.099551 7.624130 23 6 0 1.783846 5.497918 9.376051 24 6 0 1.659224 6.840549 9.749080 25 6 0 1.273357 7.321749 11.081134 26 6 0 1.071457 6.440557 12.146414 27 6 0 0.704651 6.915509 13.391568 28 6 0 0.535424 8.288956 13.586156 29 6 0 0.737163 9.179108 12.527201 30 6 0 1.103397 8.694037 11.286656 31 6 0 0.155958 8.783335 14.871021 32 1 0 5.010969 8.109762 0.473429 33 1 0 4.644223 5.110472 3.323686 34 1 0 1.264709 6.266218 3.222205 35 1 0 -0.175305 9.935748 1.632022 36 1 0 2.629789 8.888794 6.625501 37 1 0 1.621451 4.624660 9.985578 38 1 0 1.203402 5.376444 12.014758 39 1 0 0.550188 6.231385 14.212715 40 1 0 0.605563 10.239829 12.682326 41 1 0 1.261114 9.371727 10.461049 42 1 0 4.739390 8.538936 5.022766 43 1 0 5.050563 6.842220 5.460670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067172 0.000000 3 F 5.641443 5.428700 0.000000 4 O 2.783158 4.933495 4.219583 0.000000 5 H 2.785160 4.443821 4.554487 0.964864 0.000000 6 N 6.840554 5.189170 5.422266 4.155352 4.672545 7 N 6.496967 5.214914 3.450994 4.009652 4.629235 8 N 5.322988 5.310549 3.607577 2.866926 3.620326 9 N 2.596877 7.629701 4.726402 4.190861 4.239852 10 N 9.323482 14.581636 11.553473 11.685214 11.595347 11 C 7.248678 5.115649 4.649211 4.575089 5.106518 12 C 5.592805 5.283187 4.841929 3.006088 3.665729 13 C 4.268506 5.769899 2.962213 2.344129 3.189960 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516646 3.609682 2.356730 2.456669 2.515913 16 C 5.025193 2.342573 3.624908 2.777195 2.478150 17 C 6.312225 1.346576 4.083595 4.159887 3.808672 18 C 7.045855 2.369229 3.623120 5.046693 4.811161 19 C 6.703970 3.617523 2.370289 4.873352 4.830826 20 C 5.533265 4.063328 1.372191 3.753965 3.869869 21 C 2.805005 5.809544 2.853886 2.389926 2.687429 22 C 1.767369 6.651997 4.164048 2.855209 2.971539 23 C 1.682465 8.384735 6.577340 4.416875 4.349660 24 C 2.556177 8.525355 6.045844 4.883219 4.854745 25 C 3.983754 9.747524 7.049337 6.339127 6.286187 26 C 4.667258 10.814850 8.398731 7.279536 7.192875 27 C 6.042411 11.987717 9.412370 8.616458 8.521821 28 C 6.745811 12.197481 9.268762 9.106745 9.029343 29 C 6.300484 11.268442 8.069660 8.381696 8.332987 30 C 4.996058 10.016072 6.868880 7.002112 6.969850 31 C 8.168032 13.504351 10.512572 10.529587 10.444558 32 H 8.278360 5.361556 5.196849 5.586916 6.053731 33 H 5.056301 5.667674 5.461953 2.687077 3.342791 34 H 4.735084 2.552498 4.517659 2.433095 1.977434 35 H 8.033515 2.583159 4.533884 6.084122 5.785653 36 H 3.749741 6.099925 2.190599 3.367874 3.646561 37 H 2.413312 9.150665 7.641181 5.187372 5.075185 38 H 4.375171 10.844535 8.778132 7.119592 7.019203 39 H 6.725654 12.837980 10.434147 9.396030 9.285057 40 H 7.133312 11.627277 8.204767 9.012857 8.976901 41 H 4.949786 9.352133 5.932655 6.575016 6.575290 42 H 4.902220 6.217157 2.327876 3.293076 4.057601 43 H 3.936375 6.635405 3.887134 2.489849 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351391 0.000000 9 N 7.969587 6.877693 6.028361 0.000000 10 N 15.532588 14.284726 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077614 7.941697 15.441270 12 C 1.317153 2.205074 1.344480 6.796604 14.331934 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257581 3.346014 2.454999 3.765558 11.340362 15 C 4.253085 3.182206 2.853658 4.624185 12.016690 16 C 4.132162 3.710240 3.436284 5.559798 12.870887 17 C 4.744917 4.273143 4.387966 6.599940 13.659954 18 C 5.447345 4.458833 4.869548 6.839201 13.634625 19 C 5.504080 3.999289 4.453256 6.129392 12.869547 20 C 4.924742 3.311681 3.460416 5.026431 12.078984 21 C 5.697437 4.540604 3.750052 2.372089 9.903512 22 C 6.704389 5.796599 4.850104 1.338487 8.877918 23 C 8.477808 7.952547 6.834340 2.298776 7.751061 24 C 8.858949 7.980223 7.011384 1.336340 6.839416 25 C 10.277909 9.278867 8.371227 2.431993 5.371732 26 C 11.292262 10.453034 9.461618 3.706819 4.818507 27 C 12.604969 11.666319 10.724306 4.845299 3.498961 28 C 12.989685 11.833321 11.014448 5.045174 2.586923 29 C 12.125144 10.815581 10.099398 4.204244 3.501431 30 C 10.757314 9.499545 8.751126 2.823044 4.819460 31 C 14.391436 13.180069 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116023 8.862476 16.316181 33 H 2.145784 3.226914 2.126675 6.622166 14.075221 34 H 3.980608 4.113965 3.584937 5.766838 13.099557 35 H 6.247509 5.347693 5.870940 7.760521 14.301538 36 H 6.177944 4.665928 4.142963 2.547222 9.700473 37 H 9.214777 8.859633 7.686012 3.330747 7.686278 38 H 11.155668 10.523700 9.440568 4.061914 5.615965 39 H 13.413397 12.575772 11.583514 5.805087 3.479378 40 H 12.606746 11.149161 10.543068 4.840771 3.482956 41 H 10.143375 8.742534 8.102371 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763829 11.956536 43 H 4.001485 3.235007 2.078150 4.640116 11.908890 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245292 3.200125 1.544920 0.000000 15 C 3.973105 3.591001 2.541300 1.558963 0.000000 16 C 4.072312 3.708323 3.553497 2.557672 1.394228 17 C 4.470861 4.657583 4.681674 3.821365 2.387438 18 C 4.834971 5.423822 5.064637 4.347324 2.788704 19 C 4.714345 5.315854 4.402742 3.845867 2.417545 20 C 4.263241 4.456834 3.136902 2.574680 1.390454 21 C 5.587772 4.608294 2.503477 1.470534 2.419465 22 C 6.775156 5.518557 3.581346 2.557865 3.598972 23 C 8.806249 7.219104 5.638881 4.715266 5.817285 24 C 8.978292 7.630365 5.692625 4.776313 5.735543 25 C 10.332509 9.055303 7.011592 6.142262 7.006705 26 C 11.456632 10.036592 8.126101 7.271986 8.210272 27 C 12.712947 11.355747 9.360291 8.528434 9.402711 28 C 12.953872 11.779713 9.619586 8.810673 9.554588 29 C 11.977190 10.962702 8.704441 7.910417 8.548420 30 C 10.638966 9.592493 7.365538 6.540515 7.221706 31 C 14.322545 13.186880 10.991160 10.203523 10.906533 32 H 1.077216 3.125191 4.439709 5.193978 4.714655 33 H 3.142305 1.075963 2.842588 3.314532 3.998475 34 H 4.274051 3.493377 3.788612 2.786638 2.173864 35 H 5.597864 6.364221 6.134621 5.427728 3.868801 36 H 5.834971 5.199097 2.905811 2.185327 2.663324 37 H 9.648181 7.950162 6.547647 5.658867 6.776452 38 H 11.446826 9.881650 8.164358 7.315457 8.345296 39 H 13.589738 12.147473 10.237262 9.412690 10.330590 40 H 12.350554 11.491284 9.156497 8.403661 8.920464 41 H 9.916860 9.034381 6.731681 5.930814 6.489244 42 H 3.738252 3.331645 1.083309 2.174626 2.846389 43 H 4.121112 2.787865 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387570 1.379904 0.000000 20 C 2.391907 2.716884 2.365610 1.363599 0.000000 21 C 3.542971 4.673125 4.970189 4.258660 2.983869 22 C 4.480515 5.650858 6.067872 5.468171 4.272720 23 C 6.412584 7.605920 8.200536 7.762828 6.632988 24 C 6.523792 7.609634 7.973379 7.367829 6.278660 25 C 7.825333 8.822341 9.066325 8.399997 7.389372 26 C 8.938884 9.972396 10.310292 9.714088 8.695061 27 C 10.161147 11.131892 11.379081 10.738941 9.776882 28 C 10.400101 11.269734 11.346617 10.612489 9.732238 29 C 9.466688 10.272037 10.234254 9.428485 8.590209 30 C 8.145300 9.007747 9.037812 8.250175 7.342846 31 C 11.757829 12.579541 12.595301 11.841690 11.014327 32 H 4.716289 4.828608 5.022200 4.980128 4.792481 33 H 4.038727 5.140997 6.065576 6.014232 5.067444 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944515 4.855439 4.843009 3.894458 2.681802 37 H 7.266682 8.466001 9.139036 8.772143 7.657685 38 H 8.977692 10.079445 10.555259 10.047913 8.986046 39 H 11.037489 12.032316 12.339905 11.742571 10.769488 40 H 9.884106 10.591987 10.414460 9.544372 8.797484 41 H 7.484917 8.279053 8.195792 7.334324 6.465825 42 H 4.063490 5.010446 5.097946 4.185106 2.940284 43 H 4.396271 5.620950 6.102288 5.462814 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379515 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548385 1.467929 0.000000 26 C 6.009230 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455076 5.535556 4.957464 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495589 7.732790 9.823072 9.943984 11.274490 33 H 4.641714 5.310361 6.705445 7.293084 8.742453 34 H 3.872021 4.586399 6.223311 6.563962 7.929501 35 H 6.001617 7.057897 9.137975 8.878760 9.910466 36 H 1.080635 2.084624 4.447380 3.859281 4.914082 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830580 2.704524 2.735813 2.158879 39 H 8.136262 6.858587 5.045117 4.639513 3.393917 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659371 2.141743 42 H 2.688782 3.879955 6.077345 5.891518 7.085108 43 H 2.822328 3.551091 5.273405 5.467325 6.788730 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447024 3.708543 32 H 12.432400 13.669271 13.856632 12.833641 11.512444 33 H 9.611156 10.960869 11.502317 10.794610 9.422753 34 H 8.928003 10.205449 10.584650 9.764537 8.423520 35 H 11.150031 12.173048 12.087944 10.959472 9.817783 36 H 6.237206 7.306140 7.293620 6.204545 4.908580 37 H 2.875619 4.205863 5.250779 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282710 9.431410 9.542928 8.529020 7.244364 43 H 7.790621 9.043864 9.407606 8.602460 7.276775 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921896 4.153819 0.000000 34 H 11.969132 4.998889 3.573117 0.000000 35 H 13.293189 5.619074 7.026582 4.250620 0.000000 36 H 8.609272 6.642658 5.407000 4.508190 5.822328 37 H 6.581018 10.682498 7.331711 6.968873 10.060710 38 H 4.567524 12.456761 9.351189 8.837672 11.423191 39 H 2.664814 14.566910 11.687110 11.013767 13.134782 40 H 2.667191 13.153021 11.410750 10.281923 11.082032 41 H 4.584259 10.742744 8.974724 7.876869 8.962875 42 H 10.865344 4.577599 3.827570 4.525558 6.132084 43 H 10.783311 5.145951 2.780426 4.435673 7.179008 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589027 2.203977 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672373 7.047880 8.449410 10.359989 8.868507 43 H 3.377195 6.095177 7.739846 9.860263 9.135321 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764771 1.779729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355167 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064531571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712470736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000035 -0.000021 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2900 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000630 -0.000000375 -0.000000369 2 9 -0.000001769 0.000001842 0.000000800 3 9 0.000000523 0.000000202 0.000000297 4 8 -0.000001396 0.000000006 -0.000000324 5 1 -0.000001135 0.000000439 -0.000000228 6 7 -0.000002702 -0.000000219 -0.000000750 7 7 -0.000000787 -0.000000370 -0.000001030 8 7 -0.000001536 -0.000000372 -0.000000522 9 7 0.000000710 -0.000000375 -0.000000076 10 7 0.000003452 -0.000000491 0.000001085 11 6 -0.000001712 0.000000082 -0.000000889 12 6 -0.000001380 -0.000000683 -0.000001526 13 6 -0.000000967 -0.000000643 -0.000000925 14 6 -0.000000504 0.000000091 -0.000000147 15 6 -0.000000800 0.000000723 0.000000018 16 6 -0.000001133 0.000000944 0.000000315 17 6 -0.000001529 0.000001160 0.000000355 18 6 -0.000000744 0.000001459 0.000000898 19 6 -0.000000010 0.000001037 0.000000764 20 6 -0.000000583 0.000000145 0.000000035 21 6 -0.000000171 -0.000000331 0.000000153 22 6 0.000000065 0.000000315 -0.000000249 23 6 0.000000022 -0.000000151 -0.000000183 24 6 0.000000581 -0.000000261 -0.000000011 25 6 0.000001181 -0.000000383 0.000000390 26 6 0.000001256 -0.000000420 0.000000079 27 6 0.000001796 -0.000000512 0.000000442 28 6 0.000002336 -0.000000351 0.000000793 29 6 0.000002419 -0.000000285 0.000000594 30 6 0.000001806 -0.000000233 0.000000552 31 6 0.000003088 -0.000000608 0.000000623 32 1 -0.000001862 -0.000000084 -0.000000766 33 1 -0.000002049 -0.000000375 -0.000001112 34 1 -0.000001658 0.000000965 0.000000121 35 1 -0.000000737 0.000001700 0.000001066 36 1 0.000000425 -0.000000221 -0.000000012 37 1 -0.000000166 -0.000000303 -0.000000297 38 1 0.000000767 -0.000000412 -0.000000004 39 1 0.000001810 -0.000000515 0.000000273 40 1 0.000002867 -0.000000333 0.000000911 41 1 0.000001810 -0.000000240 0.000000588 42 1 -0.000000220 -0.000000734 -0.000000671 43 1 -0.000000732 -0.000000833 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003452 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000078 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 26 DE= 6.37D-12 DEPred=-1.90D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 9.00D-05 DXMaxT set to 8.36D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00347 0.00555 0.00631 0.01085 Eigenvalues --- 0.01174 0.01374 0.01527 0.01612 0.01839 Eigenvalues --- 0.01867 0.01904 0.01920 0.02076 0.02118 Eigenvalues --- 0.02122 0.02158 0.02183 0.02188 0.02224 Eigenvalues --- 0.02226 0.02236 0.02254 0.02258 0.02265 Eigenvalues --- 0.02290 0.02359 0.02471 0.02495 0.02520 Eigenvalues --- 0.02610 0.03621 0.04629 0.04769 0.05364 Eigenvalues --- 0.05558 0.06380 0.06485 0.07114 0.07502 Eigenvalues --- 0.07914 0.08244 0.09227 0.12054 0.12813 Eigenvalues --- 0.15667 0.15855 0.15938 0.15966 0.15983 Eigenvalues --- 0.16003 0.16006 0.16020 0.16074 0.16125 Eigenvalues --- 0.16163 0.16806 0.20023 0.21906 0.22053 Eigenvalues --- 0.22882 0.23059 0.23351 0.23649 0.23831 Eigenvalues --- 0.23934 0.24265 0.24730 0.24915 0.25033 Eigenvalues --- 0.25041 0.25503 0.25843 0.25995 0.26544 Eigenvalues --- 0.28083 0.29021 0.33087 0.34068 0.34900 Eigenvalues --- 0.35015 0.35467 0.35550 0.35799 0.35850 Eigenvalues --- 0.35875 0.35911 0.35951 0.36090 0.36177 Eigenvalues --- 0.36342 0.36508 0.36793 0.39100 0.40542 Eigenvalues --- 0.41125 0.41422 0.42141 0.42277 0.42958 Eigenvalues --- 0.43860 0.45163 0.45651 0.46177 0.46697 Eigenvalues --- 0.46917 0.47265 0.47299 0.48014 0.49483 Eigenvalues --- 0.50277 0.52163 0.52373 0.52549 0.54244 Eigenvalues --- 0.54588 0.54867 0.55703 0.56036 0.57162 Eigenvalues --- 0.60889 0.66956 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.24777177D-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= 9.42383966D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59306 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56505 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 -0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30058 0.00000 0.00000 0.00000 0.00000 1.30058 D8 0.00358 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0.00000 0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00001 -0.00001 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00001 -0.00001 -0.86123 D36 -0.88945 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00001 -0.00001 1.24213 D39 -0.06790 -0.00000 0.00000 -0.00001 -0.00001 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95811 -0.00000 0.00000 -0.00001 -0.00001 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 -0.00001 -0.00001 -2.20512 D44 1.02625 0.00000 0.00000 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-3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09658 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99097 -0.00000 0.00000 -0.00001 -0.00001 -2.99098 D67 -0.04192 -0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00001 -0.00001 -3.10886 D73 -3.06620 0.00000 0.00000 -0.00000 -0.00000 -3.06620 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 -0.00000 0.00000 0.00001 0.00001 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00005 0.00005 -3.08053 D80 0.06183 0.00000 0.00000 0.00005 0.00005 0.06188 D81 0.07221 0.00000 0.00000 0.00005 0.00005 0.07226 D82 -3.06857 0.00000 0.00000 0.00005 0.00005 -3.06851 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.227602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234374 5.337687 7.762970 2 9 0 -0.207789 7.359465 1.446842 3 9 0 3.021745 10.099792 4.842649 4 8 0 2.777980 5.894572 5.090831 5 1 0 1.833343 5.707149 5.031702 6 7 0 4.858090 6.236902 1.509929 7 7 0 4.811954 8.239428 2.552742 8 7 0 4.709556 7.232480 3.448191 9 7 0 1.913358 7.710855 8.767357 10 7 0 -0.152242 9.184173 15.913792 11 6 0 4.902517 7.589908 1.410669 12 6 0 4.726639 6.050749 2.807218 13 6 0 4.458332 7.509247 4.837494 14 6 0 2.967642 7.287505 5.177275 15 6 0 2.070903 8.054741 4.158659 16 6 0 1.280508 7.344791 3.255822 17 6 0 0.549346 8.051945 2.318899 18 6 0 0.526667 9.444756 2.298535 19 6 0 1.345491 10.136890 3.167220 20 6 0 2.114420 9.440425 4.052140 21 6 0 2.615246 7.815126 6.503889 22 6 0 2.246360 7.099554 7.624129 23 6 0 1.783837 5.497919 9.376051 24 6 0 1.659219 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081138 26 6 0 1.071519 6.440559 12.146432 27 6 0 0.704717 6.915509 13.391589 28 6 0 0.535432 8.288950 13.586165 29 6 0 0.737108 9.179099 12.527195 30 6 0 1.103338 8.694031 11.286647 31 6 0 0.155971 8.783327 14.871032 32 1 0 5.010982 8.109738 0.473436 33 1 0 4.644202 5.110458 3.323700 34 1 0 1.264708 6.266235 3.222188 35 1 0 -0.175260 9.935774 1.631985 36 1 0 2.629774 8.888798 6.625502 37 1 0 1.621440 4.624661 9.985578 38 1 0 1.203514 5.376451 12.014787 39 1 0 0.550304 6.231387 14.212748 40 1 0 0.605463 10.239816 12.682310 41 1 0 1.261007 9.371718 10.461030 42 1 0 4.739383 8.538927 5.022770 43 1 0 5.050544 6.842212 5.460683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067193 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785166 4.443826 4.554487 0.964864 0.000000 6 N 6.840540 5.189148 5.422278 4.155347 4.672539 7 N 6.496961 5.214899 3.451011 4.009651 4.629234 8 N 5.322977 5.310538 3.607589 2.866924 3.620324 9 N 2.596878 7.629723 4.726401 4.190859 4.239853 10 N 9.323481 14.581677 11.553474 11.685212 11.595350 11 C 7.248669 5.115627 4.649226 4.575085 5.106514 12 C 5.592792 5.283175 4.841941 3.006086 3.665727 13 C 4.268498 5.769891 2.962218 2.344128 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516654 3.609682 2.356730 2.456670 2.515914 16 C 5.025208 2.342573 3.624909 2.777195 2.478154 17 C 6.312243 1.346576 4.083595 4.159888 3.808676 18 C 7.045873 2.369229 3.623121 5.046694 4.811164 19 C 6.703983 3.617523 2.370289 4.873353 4.830828 20 C 5.533272 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809551 2.853885 2.389925 2.687429 22 C 1.767370 6.652013 4.164047 2.855206 2.971541 23 C 1.682465 8.384765 6.577338 4.416873 4.349666 24 C 2.556178 8.525385 6.045843 4.883217 4.854749 25 C 3.983754 9.747558 7.049336 6.339125 6.286191 26 C 4.667258 10.814909 8.398727 7.279534 7.192889 27 C 6.042411 11.987775 9.412367 8.616456 8.521833 28 C 6.745810 12.197519 9.268763 9.106743 9.029347 29 C 6.300484 11.268457 8.069664 8.381693 8.332981 30 C 4.996057 10.016082 6.868883 7.002109 6.969843 31 C 8.168031 13.504391 10.512573 10.529585 10.444561 32 H 8.278352 5.361529 5.196864 5.586912 6.053727 33 H 5.056286 5.667667 5.461962 2.687075 3.342790 34 H 4.735098 2.552499 4.517658 2.433095 1.977439 35 H 8.033537 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099930 2.190596 3.367872 3.646558 37 H 2.413313 9.150697 7.641180 5.187370 5.075192 38 H 4.375172 10.844611 8.778125 7.119590 7.019225 39 H 6.725654 12.838054 10.434142 9.396029 9.285075 40 H 7.133311 11.627276 8.204773 9.012853 8.976890 41 H 4.949785 9.352118 5.932663 6.575012 6.575274 42 H 4.902215 6.217146 2.327879 3.293076 4.057600 43 H 3.936361 6.635401 3.887135 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877695 6.028357 0.000000 10 N 15.532582 14.284728 13.521738 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796598 14.331926 13 C 3.584879 2.424522 1.438707 4.686294 12.113924 14 C 4.257580 3.346016 2.455000 3.765558 11.340363 15 C 4.253083 3.182207 2.853658 4.624194 12.016703 16 C 4.132149 3.710231 3.436276 5.559813 12.870910 17 C 4.744901 4.273132 4.387957 6.599960 13.659989 18 C 5.447334 4.458825 4.869541 6.839223 13.634663 19 C 5.504078 3.999289 4.453255 6.129409 12.869576 20 C 4.924745 3.311688 3.460420 5.026440 12.078999 21 C 5.697436 4.540608 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850100 1.338487 8.877919 23 C 8.477794 7.952541 6.834329 2.298776 7.751060 24 C 8.858940 7.980220 7.011376 1.336339 6.839416 25 C 10.277901 9.278867 8.371220 2.431994 5.371732 26 C 11.292245 10.453023 9.461599 3.706818 4.818507 27 C 12.604954 11.666309 10.724289 4.845298 3.498961 28 C 12.989678 11.833322 11.014443 5.045174 2.586923 29 C 12.125145 10.815593 10.099405 4.204246 3.501430 30 C 10.757317 9.499558 8.751133 2.823046 4.819460 31 C 14.391430 13.180071 12.394416 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862477 16.316185 33 H 2.145784 3.226914 2.126676 6.622158 14.075207 34 H 3.980588 4.113953 3.584925 5.766851 13.099578 35 H 6.247493 5.347681 5.870931 7.760549 14.301589 36 H 6.177947 4.665937 4.142968 2.547222 9.700474 37 H 9.214763 8.859626 7.686001 3.330747 7.686274 38 H 11.155642 10.523678 9.440538 4.061912 5.615965 39 H 13.413376 12.575756 11.583490 5.805086 3.479377 40 H 12.606754 11.149182 10.543083 4.840774 3.482956 41 H 10.143386 8.742558 8.102390 2.460194 5.636051 42 H 4.201602 2.489178 2.046214 4.763827 11.956534 43 H 4.001487 3.235006 2.078150 4.640104 11.908873 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245292 3.200126 1.544920 0.000000 15 C 3.973104 3.591003 2.541298 1.558964 0.000000 16 C 4.072299 3.708316 3.553492 2.557672 1.394227 17 C 4.470845 4.657576 4.681668 3.821365 2.387438 18 C 4.834959 5.423818 5.064632 4.347324 2.788704 19 C 4.714342 5.315855 4.402739 3.845867 2.417545 20 C 4.263246 4.456839 3.136902 2.574680 1.390453 21 C 5.587774 4.608294 2.503477 1.470534 2.419468 22 C 6.775153 5.518551 3.581341 2.557865 3.598979 23 C 8.806241 7.219090 5.638870 4.715266 5.817295 24 C 8.978287 7.630356 5.692617 4.776313 5.735553 25 C 10.332506 9.055294 7.011585 6.142262 7.006717 26 C 11.456620 10.036572 8.126080 7.271984 8.210290 27 C 12.712937 11.355729 9.360272 8.528433 9.402729 28 C 12.953871 11.779705 9.619580 8.810673 9.554600 29 C 11.977199 10.962704 8.704447 7.910419 8.548425 30 C 10.638975 9.592495 7.365546 6.540518 7.221709 31 C 14.322545 13.186871 10.991154 10.203524 10.906545 32 H 1.077216 3.125191 4.439709 5.193977 4.714653 33 H 3.142306 1.075963 2.842589 3.314533 3.998478 34 H 4.274033 3.493365 3.788605 2.786636 2.173864 35 H 5.597847 6.364213 6.134615 5.427729 3.868801 36 H 5.834976 5.199101 2.905814 2.185327 2.663325 37 H 9.648171 7.950147 6.547638 5.658867 6.776463 38 H 11.446804 9.881620 8.164325 7.315453 8.345319 39 H 13.589722 12.147449 10.237235 9.412687 10.330612 40 H 12.350569 11.491293 9.156513 8.403664 8.920465 41 H 9.916877 9.034393 6.731704 5.930818 6.489240 42 H 3.738251 3.331646 1.083309 2.174626 2.846385 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542977 4.673132 4.970197 4.258666 2.983873 22 C 4.480527 5.650873 6.067888 5.468183 4.272727 23 C 6.412603 7.605945 8.200562 7.762847 6.632998 24 C 6.523811 7.609659 7.973406 7.367849 6.278670 25 C 7.825354 8.822370 9.066356 8.400020 7.389384 26 C 8.938919 9.972444 10.310341 9.714123 8.695079 27 C 10.161181 11.131940 11.379131 10.738977 9.776900 28 C 10.400123 11.269766 11.346653 10.612516 9.732251 29 C 9.466696 10.272051 10.234272 9.428501 8.590217 30 C 8.145305 9.007757 9.037825 8.250187 7.342852 31 C 11.757851 12.579574 12.595339 11.841719 11.014341 32 H 4.716275 4.828588 5.022184 4.980124 4.792486 33 H 4.038724 5.140994 6.065575 6.014234 5.067449 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386636 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855443 4.843014 3.894462 2.681804 37 H 7.266702 8.466028 9.139063 8.772162 7.657695 38 H 8.977737 10.079506 10.555320 10.047955 8.986066 39 H 11.037531 12.032376 12.339966 11.742613 10.769509 40 H 9.884105 10.591988 10.414466 9.544379 8.797488 41 H 7.484907 8.279043 8.195785 7.334323 6.465825 42 H 4.063482 5.010437 5.097936 4.185099 2.940280 43 H 4.396268 5.620947 6.102284 5.462811 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203213 4.252524 2.784811 29 C 6.455078 5.535558 4.957463 3.746600 2.414207 30 C 5.092457 4.154864 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495591 7.732788 9.823065 9.943981 11.274490 33 H 4.641712 5.310353 6.705428 7.293071 8.742440 34 H 3.872025 4.586409 6.223330 6.563979 7.929520 35 H 6.001627 7.057916 9.138007 8.878794 9.910505 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228793 2.931841 38 H 6.189517 4.830578 2.704526 2.735813 2.158879 39 H 8.136259 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879953 6.077338 5.891513 7.085104 43 H 2.822325 3.551081 5.273386 5.467308 6.788713 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432391 13.669264 13.856634 12.833652 11.512454 33 H 9.611131 10.960846 11.502304 10.794607 9.422751 34 H 8.928037 10.205482 10.584670 9.764543 8.423523 35 H 11.150093 12.173111 12.087990 10.959496 9.817802 36 H 6.237203 7.306138 7.293621 6.204550 4.908586 37 H 2.875619 4.205862 5.250776 5.290063 4.303600 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282689 9.431392 9.542925 8.529034 7.244380 43 H 7.790585 9.043830 9.407590 8.602462 7.276780 31 32 33 34 35 31 C 0.000000 32 H 15.209063 0.000000 33 H 12.921883 4.153819 0.000000 34 H 11.969152 4.998870 3.573109 0.000000 35 H 13.293239 5.619053 7.026578 4.250620 0.000000 36 H 8.609273 6.642665 5.407002 4.508191 5.822335 37 H 6.581014 10.682490 7.331692 6.968893 10.060744 38 H 4.567524 12.456743 9.351154 8.837718 11.423267 39 H 2.664813 14.566898 11.687081 11.013809 13.134859 40 H 2.667191 13.153038 11.410754 10.281919 11.082041 41 H 4.584259 10.742761 8.974732 7.876857 8.962870 42 H 10.865342 4.577598 3.827571 4.525549 6.132073 43 H 10.783294 5.145951 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589021 2.203983 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527481 6.311460 4.945257 4.291012 0.000000 41 H 4.100976 4.784403 4.287147 4.943902 2.473342 42 H 2.672379 7.047873 8.449375 10.359962 8.868533 43 H 3.377195 6.095159 7.739792 9.860218 9.135336 41 42 43 41 H 0.000000 42 H 6.509017 0.000000 43 H 6.764795 1.779729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6061137454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5709076548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2776 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2776 97. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.88D-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 -0.000000590 -0.000000254 -0.000000368 2 9 -0.000001803 0.000001795 0.000000724 3 9 0.000000369 0.000000042 0.000000210 4 8 -0.000001324 0.000000027 -0.000000478 5 1 -0.000001277 0.000000407 -0.000000212 6 7 -0.000002064 -0.000000246 -0.000000986 7 7 -0.000001298 -0.000000372 -0.000000813 8 7 -0.000000959 -0.000000463 -0.000000713 9 7 0.000000619 -0.000000170 0.000000031 10 7 0.000003484 -0.000000527 0.000001004 11 6 -0.000001787 -0.000000117 -0.000000869 12 6 -0.000002216 -0.000000323 -0.000001226 13 6 -0.000000730 -0.000000516 -0.000000824 14 6 -0.000000600 -0.000000074 -0.000000241 15 6 -0.000000686 0.000000537 0.000000040 16 6 -0.000001241 0.000000914 0.000000268 17 6 -0.000001325 0.000001297 0.000000555 18 6 -0.000000720 0.000001432 0.000000864 19 6 -0.000000180 0.000000890 0.000000696 20 6 -0.000000279 0.000000386 0.000000178 21 6 -0.000000038 -0.000000062 -0.000000169 22 6 -0.000000034 -0.000000117 0.000000028 23 6 -0.000000030 -0.000000213 -0.000000262 24 6 0.000000653 -0.000000260 0.000000072 25 6 0.000001224 -0.000000320 0.000000253 26 6 0.000001221 -0.000000448 0.000000120 27 6 0.000001783 -0.000000471 0.000000389 28 6 0.000002402 -0.000000422 0.000000640 29 6 0.000002422 -0.000000301 0.000000691 30 6 0.000001842 -0.000000266 0.000000518 31 6 0.000003000 -0.000000495 0.000000820 32 1 -0.000001844 -0.000000082 -0.000000829 33 1 -0.000002085 -0.000000366 -0.000001164 34 1 -0.000001686 0.000000936 0.000000126 35 1 -0.000000780 0.000001728 0.000001119 36 1 0.000000432 -0.000000130 0.000000067 37 1 -0.000000164 -0.000000305 -0.000000297 38 1 0.000000754 -0.000000440 -0.000000044 39 1 0.000001797 -0.000000535 0.000000281 40 1 0.000002874 -0.000000322 0.000000912 41 1 0.000001829 -0.000000211 0.000000573 42 1 -0.000000204 -0.000000684 -0.000000638 43 1 -0.000000759 -0.000000880 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000032 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= 1.82D-11 DEPred=-1.23D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00114 0.00350 0.00533 0.00623 0.01063 Eigenvalues --- 0.01172 0.01346 0.01500 0.01611 0.01840 Eigenvalues --- 0.01868 0.01882 0.01920 0.02079 0.02118 Eigenvalues --- 0.02124 0.02180 0.02183 0.02188 0.02224 Eigenvalues --- 0.02227 0.02230 0.02254 0.02259 0.02271 Eigenvalues --- 0.02292 0.02359 0.02471 0.02494 0.02515 Eigenvalues --- 0.02615 0.03626 0.04664 0.05048 0.05464 Eigenvalues --- 0.05564 0.06296 0.06442 0.07304 0.07469 Eigenvalues --- 0.07915 0.08241 0.09228 0.12049 0.12823 Eigenvalues --- 0.15670 0.15713 0.15926 0.15946 0.15976 Eigenvalues --- 0.16003 0.16006 0.16019 0.16061 0.16111 Eigenvalues --- 0.16162 0.16609 0.20076 0.22048 0.22056 Eigenvalues --- 0.22795 0.23040 0.23428 0.23651 0.23793 Eigenvalues --- 0.23943 0.24266 0.24701 0.24902 0.25018 Eigenvalues --- 0.25052 0.25541 0.25844 0.25886 0.26468 Eigenvalues --- 0.28005 0.29048 0.33189 0.34114 0.34913 Eigenvalues --- 0.35082 0.35465 0.35522 0.35801 0.35855 Eigenvalues --- 0.35877 0.35933 0.35960 0.36086 0.36173 Eigenvalues --- 0.36332 0.36484 0.36914 0.38457 0.40620 Eigenvalues --- 0.41189 0.41324 0.42086 0.42278 0.42959 Eigenvalues --- 0.43884 0.45184 0.45469 0.46183 0.46604 Eigenvalues --- 0.46918 0.47253 0.47291 0.48056 0.49464 Eigenvalues --- 0.50255 0.52201 0.52410 0.52540 0.53820 Eigenvalues --- 0.54285 0.54805 0.55744 0.56021 0.57144 Eigenvalues --- 0.61095 0.66859 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.81832978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13650154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30058 -0.00000 0.00000 0.00000 0.00000 1.30058 D8 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0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 -0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88945 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24213 0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 0.00000 0.00000 0.00000 0.00000 -0.06790 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20512 0.00000 0.00000 0.00001 0.00001 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09513 -0.00000 0.00000 -0.00001 -0.00001 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00001 -0.00001 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00001 -0.00001 1.19473 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89921 -0.00000 0.00000 -0.00001 -0.00001 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08362 D52 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 -0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13723 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99097 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00001 0.00001 -3.10885 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00006 -0.00006 -3.08059 D80 0.06188 -0.00000 0.00000 -0.00006 -0.00006 0.06183 D81 0.07226 -0.00000 0.00000 -0.00006 -0.00006 0.07220 D82 -3.06851 -0.00000 0.00000 -0.00006 -0.00006 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.080481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234395 5.337686 7.762973 2 9 0 -0.207807 7.359435 1.446872 3 9 0 3.021740 10.099791 4.842643 4 8 0 2.778007 5.894571 5.090834 5 1 0 1.833371 5.707139 5.031708 6 7 0 4.858089 6.236919 1.509918 7 7 0 4.811940 8.239445 2.552732 8 7 0 4.709561 7.232495 3.448182 9 7 0 1.913369 7.710855 8.767356 10 7 0 -0.152263 9.184179 15.913781 11 6 0 4.902501 7.589925 1.410659 12 6 0 4.726650 6.050765 2.807208 13 6 0 4.458344 7.509259 4.837487 14 6 0 2.967658 7.287505 5.177276 15 6 0 2.070906 8.054732 4.158666 16 6 0 1.280506 7.344775 3.255838 17 6 0 0.549331 8.051922 2.318921 18 6 0 0.526643 9.444733 2.298555 19 6 0 1.345470 10.136875 3.167229 20 6 0 2.114412 9.440416 4.052144 21 6 0 2.615263 7.815125 6.503891 22 6 0 2.246376 7.099553 7.624131 23 6 0 1.783851 5.497919 9.376052 24 6 0 1.659226 6.840550 9.749081 25 6 0 1.273357 7.321748 11.081136 26 6 0 1.071452 6.440555 12.146413 27 6 0 0.704644 6.915507 13.391568 28 6 0 0.535423 8.288954 13.586158 29 6 0 0.737168 9.179107 12.527204 30 6 0 1.103402 8.694037 11.286659 31 6 0 0.155956 8.783332 14.871022 32 1 0 5.010952 8.109756 0.473425 33 1 0 4.644227 5.110472 3.323691 34 1 0 1.264713 6.266218 3.222206 35 1 0 -0.175296 9.935745 1.632011 36 1 0 2.629788 8.888797 6.625503 37 1 0 1.621458 4.624660 9.985579 38 1 0 1.203392 5.376442 12.014757 39 1 0 0.550177 6.231382 14.212714 40 1 0 0.605572 10.239828 12.682330 41 1 0 1.261123 9.371727 10.461054 42 1 0 4.739389 8.538941 5.022762 43 1 0 5.050565 6.842227 5.460671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067174 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219583 0.000000 5 H 2.785161 4.443821 4.554488 0.964864 0.000000 6 N 6.840547 5.189155 5.422270 4.155347 4.672536 7 N 6.496965 5.214902 3.451000 4.009649 4.629230 8 N 5.322985 5.310543 3.607582 2.866924 3.620323 9 N 2.596878 7.629704 4.726402 4.190859 4.239852 10 N 9.323482 14.581641 11.553473 11.685212 11.595347 11 C 7.248673 5.115631 4.649216 4.575084 5.106509 12 C 5.592800 5.283181 4.841934 3.006086 3.665725 13 C 4.268506 5.769895 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516646 3.609681 2.356730 2.456670 2.515913 16 C 5.025194 2.342573 3.624909 2.777195 2.478149 17 C 6.312228 1.346576 4.083595 4.159887 3.808671 18 C 7.045858 2.369229 3.623120 5.046694 4.811161 19 C 6.703973 3.617523 2.370289 4.873352 4.830827 20 C 5.533267 4.063327 1.372191 3.753965 3.869869 21 C 2.805005 5.809546 2.853886 2.389925 2.687430 22 C 1.767370 6.651999 4.164048 2.855207 2.971539 23 C 1.682465 8.384739 6.577340 4.416873 4.349661 24 C 2.556178 8.525359 6.045845 4.883217 4.854746 25 C 3.983754 9.747528 7.049337 6.339126 6.286187 26 C 4.667259 10.814852 8.398731 7.279535 7.192875 27 C 6.042411 11.987719 9.412370 8.616456 8.521821 28 C 6.745812 12.197486 9.268762 9.106744 9.029344 29 C 6.300485 11.268449 8.069660 8.381695 8.332988 30 C 4.996058 10.016079 6.868879 7.002111 6.969851 31 C 8.168032 13.504356 10.512572 10.529586 10.444558 32 H 8.278355 5.361533 5.196852 5.586910 6.053721 33 H 5.056297 5.667673 5.461958 2.687077 3.342790 34 H 4.735083 2.552499 4.517659 2.433095 1.977432 35 H 8.033520 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099927 2.190598 3.367873 3.646561 37 H 2.413312 9.150668 7.641181 5.187370 5.075185 38 H 4.375173 10.844535 8.778134 7.119591 7.019202 39 H 6.725655 12.837981 10.434148 9.396028 9.285057 40 H 7.133312 11.627286 8.204766 9.012855 8.976903 41 H 4.949786 9.352142 5.932654 6.575014 6.575292 42 H 4.902222 6.217152 2.327877 3.293076 4.057600 43 H 3.936375 6.635402 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969584 6.877695 6.028361 0.000000 10 N 15.532586 14.284729 13.521745 7.583463 0.000000 11 C 1.357369 1.316969 2.077614 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796603 14.331934 13 C 3.584879 2.424522 1.438707 4.686301 12.113932 14 C 4.257579 3.346013 2.454999 3.765558 11.340362 15 C 4.253081 3.182203 2.853658 4.624186 12.016691 16 C 4.132152 3.710232 3.436280 5.559799 12.870888 17 C 4.744904 4.273133 4.387961 6.599943 13.659959 18 C 5.447334 4.458823 4.869543 6.839206 13.634632 19 C 5.504074 3.999283 4.453253 6.129397 12.869554 20 C 4.924740 3.311680 3.460416 5.026433 12.078987 21 C 5.697435 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796600 4.850104 1.338487 8.877918 23 C 8.477802 7.952546 6.834339 2.298776 7.751062 24 C 8.858945 7.980223 7.011384 1.336340 6.839416 25 C 10.277906 9.278869 8.371227 2.431993 5.371732 26 C 11.292259 10.453037 9.461619 3.706819 4.818507 27 C 12.604967 11.666322 10.724308 4.845299 3.498961 28 C 12.989683 11.833324 11.014450 5.045174 2.586923 29 C 12.125141 10.815583 10.099399 4.204244 3.501431 30 C 10.757312 9.499547 8.751126 2.823044 4.819460 31 C 14.391434 13.180072 12.394422 6.441541 1.158889 32 H 2.145974 2.092831 3.116023 8.862474 16.316182 33 H 2.145784 3.226914 2.126676 6.622165 14.075219 34 H 3.980596 4.113956 3.584932 5.766838 13.099557 35 H 6.247495 5.347680 5.870934 7.760529 14.301550 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214770 8.859631 7.686010 3.330747 7.686279 38 H 11.155665 10.523703 9.440570 4.061915 5.615964 39 H 13.413394 12.575775 11.583516 5.805088 3.479377 40 H 12.606743 11.149163 10.543068 4.840771 3.482956 41 H 10.143373 8.742535 8.102371 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956542 43 H 4.001486 3.235007 2.078149 4.640117 11.908891 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973100 3.591002 2.541299 1.558964 0.000000 16 C 4.072300 3.708320 3.553495 2.557672 1.394227 17 C 4.470846 4.657579 4.681671 3.821365 2.387438 18 C 4.834956 5.423818 5.064634 4.347324 2.788703 19 C 4.714336 5.315853 4.402739 3.845867 2.417545 20 C 4.263238 4.456836 3.136901 2.574680 1.390453 21 C 5.587771 4.608295 2.503478 1.470534 2.419466 22 C 6.775153 5.518556 3.581347 2.557865 3.598973 23 C 8.806245 7.219100 5.638881 4.715266 5.817285 24 C 8.978290 7.630364 5.692626 4.776313 5.735544 25 C 10.332508 9.055302 7.011594 6.142262 7.006706 26 C 11.456632 10.036591 8.126104 7.271987 8.210273 27 C 12.712947 11.355746 9.360294 8.528435 9.402711 28 C 12.953872 11.779713 9.619589 8.810673 9.554589 29 C 11.977190 10.962701 8.704442 7.910416 8.548421 30 C 10.638966 9.592491 7.365538 6.540515 7.221707 31 C 14.322545 13.186879 10.991162 10.203523 10.906533 32 H 1.077216 3.125191 4.439708 5.193974 4.714648 33 H 3.142305 1.075963 2.842588 3.314534 3.998479 34 H 4.274038 3.493372 3.788609 2.786637 2.173864 35 H 5.597847 6.364215 6.134617 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185327 2.663324 37 H 9.648176 7.950157 6.547648 5.658867 6.776453 38 H 11.446825 9.881650 8.164363 7.315459 8.345297 39 H 13.589738 12.147473 10.237266 9.412690 10.330590 40 H 12.350554 11.491283 9.156497 8.403660 8.920465 41 H 9.916859 9.034380 6.731680 5.930813 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846388 43 H 4.121113 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542972 4.673127 4.970192 4.258662 2.983871 22 C 4.480516 5.650860 6.067876 5.468174 4.272721 23 C 6.412585 7.605923 8.200542 7.762833 6.632990 24 C 6.523794 7.609637 7.973385 7.367834 6.278662 25 C 7.825335 8.822345 9.066332 8.400003 7.389374 26 C 8.938884 9.972398 10.310297 9.714093 8.695064 27 C 10.161147 11.131894 11.379087 10.738946 9.776884 28 C 10.400103 11.269739 11.346625 10.612495 9.732240 29 C 9.466690 10.272044 10.234264 9.428493 8.590212 30 C 8.145303 9.007754 9.037821 8.250183 7.342849 31 C 11.757830 12.579545 12.595309 11.841697 11.014329 32 H 4.716275 4.828588 5.022180 4.980116 4.792476 33 H 4.038729 5.140998 6.065577 6.014233 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855441 4.843012 3.894461 2.681804 37 H 7.266684 8.466004 9.139041 8.772148 7.657687 38 H 8.977691 10.079445 10.555262 10.047917 8.986047 39 H 11.037488 12.032318 12.339909 11.742576 10.769490 40 H 9.884110 10.591995 10.414471 9.544380 8.797487 41 H 7.484921 8.279062 8.195803 7.334333 6.465829 42 H 4.063487 5.010442 5.097940 4.185102 2.940282 43 H 4.396269 5.620948 6.102285 5.462811 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011806 2.500535 1.397170 27 C 7.204157 5.972783 4.393018 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310360 6.705441 7.293082 8.742451 34 H 3.872021 4.586398 6.223311 6.563962 7.929501 35 H 6.001621 7.057902 9.137982 8.878769 9.910475 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704524 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879958 6.077348 5.891522 7.085113 43 H 2.822328 3.551092 5.273405 5.467326 6.788731 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432399 13.669270 13.856632 12.833641 11.512444 33 H 9.611154 10.960867 11.502315 10.794608 9.422751 34 H 8.928001 10.205448 10.584650 9.764538 8.423522 35 H 11.150039 12.173056 12.087955 10.959485 9.817796 36 H 6.237207 7.306141 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282716 9.431416 9.542933 8.529023 7.244367 43 H 7.790625 9.043867 9.407607 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921894 4.153819 0.000000 34 H 11.969132 4.998874 3.573117 0.000000 35 H 13.293201 5.619051 7.026581 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822332 37 H 6.581019 10.682493 7.331705 6.968873 10.060718 38 H 4.567524 12.456760 9.351188 8.837670 11.423197 39 H 2.664813 14.566910 11.687108 11.013765 13.134789 40 H 2.667191 13.153021 11.410748 10.281925 11.082047 41 H 4.584259 10.742743 8.974722 7.876872 8.962891 42 H 10.865349 4.577599 3.827571 4.525554 6.132078 43 H 10.783312 5.145952 2.780426 4.435671 7.179005 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047882 8.449418 10.359997 8.868509 43 H 3.377195 6.095176 7.739852 9.860268 9.135318 41 42 43 41 H 0.000000 42 H 6.508985 0.000000 43 H 6.764767 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): 0.3355173 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066336264 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714275306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000056 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2299 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2866 2047. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000641 -0.000000186 -0.000000322 2 9 -0.000001811 0.000001798 0.000000725 3 9 0.000000401 0.000000056 0.000000180 4 8 -0.000001260 -0.000000011 -0.000000429 5 1 -0.000001281 0.000000444 -0.000000199 6 7 -0.000002264 -0.000000215 -0.000001061 7 7 -0.000001043 -0.000000477 -0.000000819 8 7 -0.000001273 -0.000000498 -0.000000802 9 7 0.000000713 -0.000000237 -0.000000031 10 7 0.000003509 -0.000000527 0.000001005 11 6 -0.000001795 0.000000051 -0.000000964 12 6 -0.000001876 -0.000000344 -0.000000990 13 6 -0.000000776 -0.000000623 -0.000000758 14 6 -0.000000683 0.000000079 -0.000000160 15 6 -0.000000704 0.000000493 0.000000094 16 6 -0.000001228 0.000000969 0.000000196 17 6 -0.000001333 0.000001350 0.000000543 18 6 -0.000000745 0.000001321 0.000000856 19 6 -0.000000158 0.000000970 0.000000678 20 6 -0.000000312 0.000000372 0.000000234 21 6 -0.000000035 -0.000000248 -0.000000198 22 6 0.000000053 -0.000000012 -0.000000071 23 6 0.000000030 -0.000000272 -0.000000309 24 6 0.000000528 -0.000000237 0.000000150 25 6 0.000001222 -0.000000294 0.000000263 26 6 0.000001237 -0.000000441 0.000000136 27 6 0.000001794 -0.000000380 0.000000420 28 6 0.000002425 -0.000000463 0.000000610 29 6 0.000002389 -0.000000331 0.000000741 30 6 0.000001822 -0.000000290 0.000000504 31 6 0.000002965 -0.000000508 0.000000787 32 1 -0.000001838 -0.000000086 -0.000000855 33 1 -0.000002094 -0.000000387 -0.000001155 34 1 -0.000001705 0.000000948 0.000000100 35 1 -0.000000780 0.000001735 0.000001099 36 1 0.000000407 -0.000000136 0.000000060 37 1 -0.000000172 -0.000000303 -0.000000280 38 1 0.000000777 -0.000000443 -0.000000046 39 1 0.000001806 -0.000000535 0.000000289 40 1 0.000002870 -0.000000325 0.000000912 41 1 0.000001818 -0.000000211 0.000000566 42 1 -0.000000231 -0.000000701 -0.000000668 43 1 -0.000000727 -0.000000865 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 RMS 0.000001013 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 0.000000030 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= -2.05D-11 DEPred=-1.08D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00347 0.00537 0.00633 0.01075 Eigenvalues --- 0.01172 0.01338 0.01494 0.01612 0.01840 Eigenvalues --- 0.01866 0.01880 0.01920 0.02078 0.02118 Eigenvalues --- 0.02123 0.02182 0.02185 0.02187 0.02224 Eigenvalues --- 0.02225 0.02228 0.02254 0.02258 0.02262 Eigenvalues --- 0.02291 0.02361 0.02471 0.02493 0.02513 Eigenvalues --- 0.02617 0.03616 0.04675 0.05179 0.05518 Eigenvalues --- 0.05666 0.06333 0.06477 0.07317 0.07502 Eigenvalues --- 0.07918 0.08243 0.09244 0.12034 0.12828 Eigenvalues --- 0.15499 0.15664 0.15900 0.15935 0.15977 Eigenvalues --- 0.16003 0.16005 0.16017 0.16037 0.16109 Eigenvalues --- 0.16147 0.16577 0.19940 0.21915 0.22052 Eigenvalues --- 0.22908 0.23081 0.23444 0.23652 0.23721 Eigenvalues --- 0.23940 0.24252 0.24698 0.24904 0.25017 Eigenvalues --- 0.25046 0.25530 0.25819 0.25849 0.26463 Eigenvalues --- 0.27972 0.29015 0.33253 0.33918 0.34912 Eigenvalues --- 0.35018 0.35384 0.35471 0.35796 0.35856 Eigenvalues --- 0.35876 0.35906 0.35949 0.36079 0.36176 Eigenvalues --- 0.36336 0.36457 0.36937 0.38472 0.40544 Eigenvalues --- 0.41010 0.41311 0.42068 0.42284 0.42959 Eigenvalues --- 0.43952 0.45199 0.45340 0.46187 0.46517 Eigenvalues --- 0.46906 0.47233 0.47300 0.48056 0.49485 Eigenvalues --- 0.50239 0.52177 0.52450 0.52545 0.53422 Eigenvalues --- 0.54330 0.54917 0.55792 0.56064 0.57182 Eigenvalues --- 0.60998 0.66921 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.35515351D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04751900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 -0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30058 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02688 -0.00000 0.00000 -0.00000 -0.00000 3.02688 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08213 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0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08362 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99097 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08059 0.00000 0.00000 0.00003 0.00003 -3.08056 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06185 D81 0.07220 0.00000 0.00000 0.00003 0.00003 0.07223 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-2.549484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234384 5.337686 7.762972 2 9 0 -0.207798 7.359449 1.446857 3 9 0 3.021744 10.099791 4.842646 4 8 0 2.777994 5.894571 5.090833 5 1 0 1.833358 5.707143 5.031705 6 7 0 4.858088 6.236912 1.509922 7 7 0 4.811946 8.239438 2.552736 8 7 0 4.709559 7.232488 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184177 15.913787 11 6 0 4.902506 7.589918 1.410663 12 6 0 4.726643 6.050758 2.807212 13 6 0 4.458339 7.509253 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070905 8.054736 4.158663 16 6 0 1.280507 7.344782 3.255830 17 6 0 0.549339 8.051932 2.318911 18 6 0 0.526656 9.444743 2.298545 19 6 0 1.345481 10.136882 3.167225 20 6 0 2.114417 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246369 7.099553 7.624131 23 6 0 1.783844 5.497919 9.376052 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071484 6.440557 12.146423 27 6 0 0.704679 6.915508 13.391578 28 6 0 0.535427 8.288953 13.586161 29 6 0 0.737139 9.179104 12.527199 30 6 0 1.103371 8.694034 11.286653 31 6 0 0.155963 8.783330 14.871027 32 1 0 5.010963 8.109749 0.473430 33 1 0 4.644215 5.110466 3.323694 34 1 0 1.264711 6.266226 3.222198 35 1 0 -0.175277 9.935759 1.631999 36 1 0 2.629783 8.888797 6.625503 37 1 0 1.621449 4.624660 9.985579 38 1 0 1.203451 5.376447 12.014772 39 1 0 0.550238 6.231385 14.212730 40 1 0 0.605518 10.239823 12.682320 41 1 0 1.261067 9.371723 10.461042 42 1 0 4.739387 8.538934 5.022766 43 1 0 5.050556 6.842219 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554488 0.964864 0.000000 6 N 6.840545 5.189148 5.422273 4.155347 4.672536 7 N 6.496964 5.214899 3.451004 4.009650 4.629231 8 N 5.322983 5.310540 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323482 14.581658 11.553474 11.685212 11.595349 11 C 7.248672 5.115626 4.649219 4.575085 5.106511 12 C 5.592797 5.283176 4.841936 3.006086 3.665725 13 C 4.268503 5.769893 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609682 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083595 4.159888 3.808673 18 C 7.045865 2.369229 3.623120 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747542 7.049337 6.339126 6.286190 26 C 4.667259 10.814880 8.398729 7.279535 7.192882 27 C 6.042411 11.987746 9.412369 8.616456 8.521828 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268453 8.069662 8.381694 8.332985 30 C 4.996058 10.016080 6.868881 7.002110 6.969848 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361528 5.196856 5.586911 6.053723 33 H 5.056293 5.667668 5.461959 2.687076 3.342789 34 H 4.735090 2.552499 4.517658 2.433095 1.977435 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844572 8.778130 7.119591 7.019214 39 H 6.725655 12.838016 10.434145 9.396029 9.285066 40 H 7.133312 11.627281 8.204769 9.012854 8.976897 41 H 4.949786 9.352130 5.932658 6.575013 6.575284 42 H 4.902219 6.217149 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532585 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257579 3.346014 2.455000 3.765558 11.340363 15 C 4.253081 3.182204 2.853658 4.624190 12.016696 16 C 4.132148 3.710230 3.436278 5.559806 12.870898 17 C 4.744900 4.273131 4.387958 6.599951 13.659973 18 C 5.447331 4.458821 4.869541 6.839214 13.634647 19 C 5.504073 3.999283 4.453253 6.129403 12.869565 20 C 4.924741 3.311682 3.460417 5.026437 12.078992 21 C 5.697435 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477799 7.952544 6.834335 2.298776 7.751061 24 C 8.858943 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292253 10.453030 9.461610 3.706819 4.818507 27 C 12.604961 11.666316 10.724299 4.845299 3.498961 28 C 12.989681 11.833323 11.014447 5.045174 2.586923 29 C 12.125143 10.815588 10.099402 4.204245 3.501431 30 C 10.757314 9.499552 8.751130 2.823045 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980591 4.113954 3.584929 5.766844 13.099566 35 H 6.247490 5.347678 5.870931 7.760538 14.301569 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214768 8.859630 7.686007 3.330747 7.686277 38 H 11.155655 10.523691 9.440555 4.061914 5.615964 39 H 13.413386 12.575766 11.583504 5.805087 3.479377 40 H 12.606748 11.149172 10.543076 4.840772 3.482956 41 H 10.143379 8.742546 8.102381 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956538 43 H 4.001486 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973100 3.591002 2.541299 1.558964 0.000000 16 C 4.072298 3.708316 3.553493 2.557672 1.394227 17 C 4.470842 4.657575 4.681669 3.821365 2.387438 18 C 4.834954 5.423816 5.064632 4.347324 2.788703 19 C 4.714335 5.315851 4.402739 3.845867 2.417545 20 C 4.263239 4.456836 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806244 7.219097 5.638877 4.715266 5.817290 24 C 8.978289 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456626 10.036582 8.126093 7.271985 8.210281 27 C 12.712942 11.355739 9.360284 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704445 7.910418 8.548423 30 C 10.638970 9.592494 7.365543 6.540516 7.221708 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125192 4.439709 5.193975 4.714649 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788607 2.786637 2.173864 35 H 5.597843 6.364211 6.134616 5.427729 3.868801 36 H 5.834973 5.199099 2.905813 2.185326 2.663325 37 H 9.648175 7.950154 6.547644 5.658867 6.776458 38 H 11.446816 9.881636 8.164345 7.315456 8.345307 39 H 13.589730 12.147462 10.237252 9.412689 10.330600 40 H 12.350561 11.491288 9.156506 8.403662 8.920465 41 H 9.916868 9.034387 6.731692 5.930816 6.489243 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367841 6.278666 25 C 7.825344 8.822357 9.066344 8.400011 7.389379 26 C 8.938901 9.972420 10.310318 9.714108 8.695071 27 C 10.161163 11.131916 11.379108 10.738961 9.776891 28 C 10.400112 11.269752 11.346638 10.612505 9.732245 29 C 9.466693 10.272047 10.234267 9.428497 8.590214 30 C 8.145304 9.007755 9.037823 8.250185 7.342851 31 C 11.757840 12.579559 12.595323 11.841708 11.014335 32 H 4.716273 4.828585 5.022178 4.980116 4.792478 33 H 4.038725 5.140994 6.065574 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266693 8.466016 9.139051 8.772155 7.657691 38 H 8.977714 10.079475 10.555290 10.047936 8.986056 39 H 11.037509 12.032346 12.339937 11.742594 10.769499 40 H 9.884107 10.591991 10.414468 9.544380 8.797488 41 H 7.484914 8.279052 8.195794 7.334328 6.465827 42 H 4.063485 5.010440 5.097938 4.185101 2.940281 43 H 4.396269 5.620947 6.102285 5.462811 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705436 7.293078 8.742447 34 H 3.872023 4.586403 6.223320 6.563970 7.929509 35 H 6.001624 7.057909 9.137994 8.878781 9.910490 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432395 13.669267 13.856632 12.833646 11.512448 33 H 9.611144 10.960858 11.502311 10.794608 9.422752 34 H 8.928018 10.205464 10.584659 9.764540 8.423522 35 H 11.150066 12.173083 12.087972 10.959490 9.817799 36 H 6.237205 7.306139 7.293621 6.204547 4.908583 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282703 9.431405 9.542930 8.529029 7.244374 43 H 7.790607 9.043850 9.407600 8.602462 7.276778 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921890 4.153819 0.000000 34 H 11.969141 4.998871 3.573112 0.000000 35 H 13.293219 5.619047 7.026577 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331701 6.968882 10.060731 38 H 4.567524 12.456752 9.351173 8.837693 11.423231 39 H 2.664813 14.566904 11.687096 11.013786 13.134823 40 H 2.667191 13.153029 11.410752 10.281921 11.082044 41 H 4.584259 10.742751 8.974728 7.876864 8.962881 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589025 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527477 6.311464 4.945257 4.291012 0.000000 41 H 4.100971 4.784406 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449397 10.359980 8.868521 43 H 3.377195 6.095169 7.739824 9.860245 9.135328 41 42 43 41 H 0.000000 42 H 6.509001 0.000000 43 H 6.764782 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064459365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712398396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000027 0.000015 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.23D-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 -0.000000597 -0.000000185 -0.000000391 2 9 -0.000001819 0.000001788 0.000000715 3 9 0.000000316 -0.000000009 0.000000150 4 8 -0.000001271 0.000000028 -0.000000477 5 1 -0.000001316 0.000000422 -0.000000195 6 7 -0.000002241 -0.000000245 -0.000001067 7 7 -0.000001151 -0.000000325 -0.000000747 8 7 -0.000001200 -0.000000429 -0.000000874 9 7 0.000000628 -0.000000209 0.000000064 10 7 0.000003483 -0.000000530 0.000000996 11 6 -0.000001753 -0.000000154 -0.000000820 12 6 -0.000001934 -0.000000341 -0.000001095 13 6 -0.000000709 -0.000000539 -0.000000772 14 6 -0.000000657 -0.000000022 -0.000000270 15 6 -0.000000685 0.000000488 0.000000090 16 6 -0.000001242 0.000000924 0.000000262 17 6 -0.000001307 0.000001326 0.000000585 18 6 -0.000000751 0.000001382 0.000000820 19 6 -0.000000186 0.000000928 0.000000691 20 6 -0.000000193 0.000000441 0.000000272 21 6 -0.000000043 -0.000000101 -0.000000132 22 6 0.000000018 -0.000000117 -0.000000053 23 6 -0.000000030 -0.000000231 -0.000000228 24 6 0.000000641 -0.000000254 0.000000065 25 6 0.000001223 -0.000000319 0.000000231 26 6 0.000001224 -0.000000419 0.000000155 27 6 0.000001795 -0.000000467 0.000000362 28 6 0.000002399 -0.000000424 0.000000631 29 6 0.000002414 -0.000000332 0.000000704 30 6 0.000001824 -0.000000280 0.000000513 31 6 0.000003005 -0.000000488 0.000000828 32 1 -0.000001851 -0.000000090 -0.000000822 33 1 -0.000002097 -0.000000387 -0.000001188 34 1 -0.000001688 0.000000925 0.000000091 35 1 -0.000000776 0.000001745 0.000001114 36 1 0.000000416 -0.000000138 0.000000061 37 1 -0.000000169 -0.000000280 -0.000000300 38 1 0.000000763 -0.000000435 -0.000000046 39 1 0.000001799 -0.000000536 0.000000295 40 1 0.000002870 -0.000000313 0.000000916 41 1 0.000001828 -0.000000215 0.000000572 42 1 -0.000000228 -0.000000696 -0.000000667 43 1 -0.000000753 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001012 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 0.000000012 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= -1.55D-11 DEPred=-2.55D-12 R= 6.06D+00 Trust test= 6.06D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00359 0.00532 0.00626 0.01065 Eigenvalues --- 0.01173 0.01318 0.01496 0.01612 0.01840 Eigenvalues --- 0.01868 0.01878 0.01920 0.02079 0.02118 Eigenvalues --- 0.02123 0.02182 0.02186 0.02192 0.02221 Eigenvalues --- 0.02224 0.02228 0.02254 0.02258 0.02274 Eigenvalues --- 0.02291 0.02363 0.02471 0.02493 0.02511 Eigenvalues --- 0.02617 0.03618 0.04668 0.05204 0.05531 Eigenvalues --- 0.05739 0.06263 0.06467 0.07341 0.07496 Eigenvalues --- 0.07905 0.08243 0.09247 0.12005 0.12831 Eigenvalues --- 0.15359 0.15622 0.15895 0.15934 0.15978 Eigenvalues --- 0.16003 0.16005 0.16016 0.16031 0.16109 Eigenvalues --- 0.16147 0.16582 0.19906 0.21980 0.22051 Eigenvalues --- 0.22879 0.23075 0.23415 0.23653 0.23714 Eigenvalues --- 0.23937 0.24246 0.24701 0.24902 0.25019 Eigenvalues --- 0.25052 0.25518 0.25789 0.25853 0.26455 Eigenvalues --- 0.27949 0.29019 0.33288 0.33748 0.34861 Eigenvalues --- 0.34935 0.35376 0.35469 0.35796 0.35855 Eigenvalues --- 0.35875 0.35901 0.35949 0.36079 0.36181 Eigenvalues --- 0.36341 0.36450 0.36897 0.38374 0.40546 Eigenvalues --- 0.41024 0.41310 0.42029 0.42289 0.42960 Eigenvalues --- 0.43981 0.45171 0.45307 0.46191 0.46493 Eigenvalues --- 0.46910 0.47223 0.47307 0.48076 0.49512 Eigenvalues --- 0.50239 0.52132 0.52375 0.52551 0.53286 Eigenvalues --- 0.54322 0.54949 0.55846 0.56106 0.57180 Eigenvalues --- 0.60880 0.66700 1.28774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.90865214D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09903245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08056 -0.00000 0.00000 -0.00002 -0.00002 -3.08058 D80 0.06185 -0.00000 0.00000 -0.00002 -0.00002 0.06183 D81 0.07223 -0.00000 0.00000 -0.00002 -0.00002 0.07221 D82 -3.06854 -0.00000 0.00000 -0.00002 -0.00002 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.156109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359439 1.446864 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811941 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152259 9.184178 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726647 6.050763 2.807210 13 6 0 4.458342 7.509257 4.837488 14 6 0 2.967655 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549335 8.051925 2.318915 18 6 0 0.526648 9.444736 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071462 6.440556 12.146416 27 6 0 0.704655 6.915507 13.391572 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737160 9.179106 12.527203 30 6 0 1.103393 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871024 32 1 0 5.010954 8.109754 0.473427 33 1 0 4.644223 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222203 35 1 0 -0.175288 9.935749 1.632004 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203410 5.376443 12.014762 39 1 0 0.550196 6.231382 14.212719 40 1 0 0.605556 10.239826 12.682328 41 1 0 1.261107 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189148 5.422271 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581650 11.553473 11.685212 11.595348 11 C 7.248672 5.115626 4.649217 4.575084 5.106509 12 C 5.592798 5.283176 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159887 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814864 8.398730 7.279534 7.192878 27 C 6.042411 11.987730 9.412370 8.616456 8.521823 28 C 6.745811 12.197494 9.268762 9.106743 9.029345 29 C 6.300484 11.268454 8.069660 8.381694 8.332988 30 C 4.996058 10.016083 6.868880 7.002110 6.969851 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196854 5.586910 6.053721 33 H 5.056295 5.667670 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517658 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150675 7.641180 5.187370 5.075187 38 H 4.375172 10.844549 8.778132 7.119590 7.019207 39 H 6.725655 12.837995 10.434146 9.396028 9.285060 40 H 7.133312 11.627288 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253080 3.182202 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436279 5.559802 12.870893 17 C 4.744899 4.273130 4.387959 6.599947 13.659966 18 C 5.447330 4.458820 4.869541 6.839211 13.634640 19 C 5.504072 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980592 4.113955 3.584930 5.766840 13.099561 35 H 6.247490 5.347677 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553493 2.557672 1.394227 17 C 4.470842 4.657576 4.681669 3.821365 2.387438 18 C 4.834952 5.423816 5.064632 4.347324 2.788703 19 C 4.714334 5.315851 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817287 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456630 10.036587 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360291 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592491 7.365539 6.540515 7.221708 31 C 14.322545 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439708 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998478 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597842 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547646 5.658867 6.776455 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156499 8.403661 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121113 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412589 7.605928 8.200547 7.762836 6.632992 24 C 6.523798 7.609642 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400008 7.389377 26 C 8.938891 9.972407 10.310306 9.714100 8.695067 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400107 11.269746 11.346632 10.612501 9.732243 29 C 9.466693 10.272048 10.234268 9.428496 8.590214 30 C 8.145305 9.007757 9.037825 8.250186 7.342851 31 C 11.757835 12.579552 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980114 4.792476 33 H 4.038726 5.140995 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772152 7.657689 38 H 8.977699 10.079457 10.555273 10.047925 8.986051 39 H 11.037496 12.032329 12.339920 11.742583 10.769494 40 H 9.884111 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274489 33 H 4.641714 5.310358 6.705438 7.293080 8.742449 34 H 3.872022 4.586400 6.223315 6.563965 7.929505 35 H 6.001623 7.057906 9.137989 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432398 13.669269 13.856632 12.833642 11.512445 33 H 9.611150 10.960863 11.502313 10.794607 9.422750 34 H 8.928008 10.205454 10.584654 9.764540 8.423523 35 H 11.150051 12.173068 12.087964 10.959491 9.817801 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542932 8.529024 7.244369 43 H 7.790618 9.043861 9.407604 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998871 3.573114 0.000000 35 H 13.293211 5.619045 7.026578 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968877 10.060725 38 H 4.567524 12.456757 9.351182 8.837678 11.423210 39 H 2.664813 14.566908 11.687103 11.013773 13.134803 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449411 10.359991 8.868512 43 H 3.377195 6.095173 7.739843 9.860260 9.135320 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764770 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066299042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714238044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000019 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000608 -0.000000173 -0.000000365 2 9 -0.000001826 0.000001796 0.000000728 3 9 0.000000323 -0.000000002 0.000000119 4 8 -0.000001218 0.000000039 -0.000000454 5 1 -0.000001329 0.000000435 -0.000000191 6 7 -0.000002240 -0.000000191 -0.000001079 7 7 -0.000001120 -0.000000363 -0.000000768 8 7 -0.000001234 -0.000000457 -0.000000841 9 7 0.000000661 -0.000000213 0.000000077 10 7 0.000003493 -0.000000531 0.000000995 11 6 -0.000001760 -0.000000136 -0.000000894 12 6 -0.000001912 -0.000000340 -0.000001048 13 6 -0.000000710 -0.000000579 -0.000000738 14 6 -0.000000669 -0.000000037 -0.000000262 15 6 -0.000000703 0.000000507 0.000000097 16 6 -0.000001270 0.000000927 0.000000213 17 6 -0.000001287 0.000001360 0.000000570 18 6 -0.000000741 0.000001346 0.000000824 19 6 -0.000000191 0.000000900 0.000000670 20 6 -0.000000216 0.000000481 0.000000317 21 6 -0.000000032 -0.000000143 -0.000000151 22 6 0.000000033 -0.000000110 -0.000000083 23 6 -0.000000019 -0.000000242 -0.000000224 24 6 0.000000582 -0.000000263 0.000000076 25 6 0.000001232 -0.000000312 0.000000238 26 6 0.000001229 -0.000000407 0.000000154 27 6 0.000001809 -0.000000442 0.000000369 28 6 0.000002406 -0.000000440 0.000000617 29 6 0.000002396 -0.000000341 0.000000714 30 6 0.000001823 -0.000000296 0.000000511 31 6 0.000002991 -0.000000486 0.000000828 32 1 -0.000001846 -0.000000086 -0.000000832 33 1 -0.000002103 -0.000000394 -0.000001177 34 1 -0.000001695 0.000000937 0.000000075 35 1 -0.000000777 0.000001745 0.000001114 36 1 0.000000415 -0.000000127 0.000000059 37 1 -0.000000169 -0.000000280 -0.000000295 38 1 0.000000775 -0.000000441 -0.000000046 39 1 0.000001804 -0.000000535 0.000000301 40 1 0.000002865 -0.000000313 0.000000917 41 1 0.000001818 -0.000000213 0.000000568 42 1 -0.000000235 -0.000000693 -0.000000668 43 1 -0.000000742 -0.000000887 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003493 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000011 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= -4.55D-12 DEPred=-1.16D-12 R= 3.93D+00 Trust test= 3.93D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00348 0.00536 0.00630 0.01063 Eigenvalues --- 0.01175 0.01315 0.01497 0.01612 0.01840 Eigenvalues --- 0.01866 0.01877 0.01922 0.02079 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02189 0.02214 Eigenvalues --- 0.02225 0.02228 0.02254 0.02258 0.02270 Eigenvalues --- 0.02292 0.02364 0.02472 0.02493 0.02510 Eigenvalues --- 0.02618 0.03611 0.04675 0.05232 0.05528 Eigenvalues --- 0.05818 0.06273 0.06481 0.07324 0.07493 Eigenvalues --- 0.07905 0.08242 0.09254 0.11993 0.12835 Eigenvalues --- 0.15193 0.15598 0.15894 0.15933 0.15978 Eigenvalues --- 0.16003 0.16006 0.16016 0.16028 0.16111 Eigenvalues --- 0.16143 0.16587 0.19864 0.21937 0.22044 Eigenvalues --- 0.22917 0.23113 0.23362 0.23655 0.23702 Eigenvalues --- 0.23932 0.24232 0.24710 0.24907 0.25023 Eigenvalues --- 0.25058 0.25495 0.25785 0.25857 0.26472 Eigenvalues --- 0.27948 0.29025 0.33275 0.33628 0.34819 Eigenvalues --- 0.34931 0.35386 0.35469 0.35797 0.35856 Eigenvalues --- 0.35874 0.35897 0.35949 0.36081 0.36190 Eigenvalues --- 0.36346 0.36449 0.36897 0.38467 0.40557 Eigenvalues --- 0.40991 0.41314 0.42027 0.42295 0.42961 Eigenvalues --- 0.43972 0.45115 0.45328 0.46196 0.46470 Eigenvalues --- 0.46919 0.47220 0.47317 0.48086 0.49541 Eigenvalues --- 0.50259 0.52091 0.52365 0.52558 0.53261 Eigenvalues --- 0.54333 0.55022 0.55883 0.56150 0.57189 Eigenvalues --- 0.60821 0.66834 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.00050860D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03214867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 -0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 -0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 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2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 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D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.735930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207797 7.359452 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858086 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902506 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549340 8.051934 2.318910 18 6 0 0.526658 9.444745 2.298545 19 6 0 1.345484 10.136883 3.167225 20 6 0 2.114419 9.440420 4.052142 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071491 6.440558 12.146424 27 6 0 0.704686 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737132 9.179103 12.527198 30 6 0 1.103364 8.694034 11.286652 31 6 0 0.155963 8.783330 14.871027 32 1 0 5.010963 8.109748 0.473430 33 1 0 4.644212 5.110464 3.323694 34 1 0 1.264710 6.266227 3.222198 35 1 0 -0.175274 9.935761 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203463 5.376448 12.014775 39 1 0 0.550250 6.231386 14.212734 40 1 0 0.605507 10.239822 12.682317 41 1 0 1.261055 9.371722 10.461039 42 1 0 4.739388 8.538932 5.022767 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554488 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115625 4.649219 4.575085 5.106510 12 C 5.592797 5.283174 4.841936 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609682 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808674 18 C 7.045865 2.369229 3.623120 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049337 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521828 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969847 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361526 5.196856 5.586911 6.053722 33 H 5.056293 5.667667 5.461959 2.687076 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844577 8.778129 7.119590 7.019216 39 H 6.725655 12.838021 10.434144 9.396029 9.285068 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932659 6.575013 6.575282 42 H 4.902219 6.217149 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853658 4.624190 12.016697 16 C 4.132147 3.710230 3.436278 5.559806 12.870899 17 C 4.744898 4.273130 4.387958 6.599951 13.659974 18 C 5.447329 4.458820 4.869540 6.839214 13.634648 19 C 5.504072 3.999282 4.453252 6.129403 12.869566 20 C 4.924740 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292252 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989681 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204246 3.501431 30 C 10.757315 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113954 3.584929 5.766843 13.099566 35 H 6.247488 5.347677 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547222 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155653 10.523689 9.440553 4.061913 5.615965 39 H 13.413385 12.575764 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956538 43 H 4.001486 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973099 3.591001 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657574 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806244 7.219096 5.638877 4.715266 5.817290 24 C 8.978289 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704446 7.910418 8.548422 30 C 10.638970 9.592494 7.365544 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493367 3.788607 2.786637 2.173864 35 H 5.597841 6.364210 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446814 9.881634 8.164342 7.315455 8.345309 39 H 13.589729 12.147460 10.237250 9.412688 10.330602 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776892 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841708 11.014335 32 H 4.716272 4.828583 5.022176 4.980115 4.792477 33 H 4.038724 5.140993 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843013 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977716 10.079479 10.555294 10.047938 8.986058 39 H 11.037511 12.032349 12.339940 11.742597 10.769500 40 H 9.884105 10.591988 10.414466 9.544378 8.797487 41 H 7.484911 8.279048 8.195790 7.334326 6.465826 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705436 7.293077 8.742447 34 H 3.872023 4.586403 6.223320 6.563970 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432395 13.669266 13.856632 12.833646 11.512449 33 H 9.611143 10.960857 11.502310 10.794609 9.422753 34 H 8.928020 10.205465 10.584659 9.764538 8.423520 35 H 11.150069 12.173086 12.087973 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529030 7.244376 43 H 7.790604 9.043848 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998871 3.573111 0.000000 35 H 13.293220 5.619045 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331701 6.968882 10.060731 38 H 4.567524 12.456750 9.351171 8.837696 11.423236 39 H 2.664813 14.566903 11.687094 11.013788 13.134827 40 H 2.667191 13.153030 11.410753 10.281919 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449394 10.359978 8.868524 43 H 3.377195 6.095170 7.739820 9.860242 9.135331 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764787 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064964156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712903167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000024 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2422 2025. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3180 1135. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 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 -0.000000603 -0.000000167 -0.000000377 2 9 -0.000001828 0.000001781 0.000000711 3 9 0.000000321 -0.000000004 0.000000144 4 8 -0.000001256 0.000000047 -0.000000474 5 1 -0.000001328 0.000000417 -0.000000194 6 7 -0.000002255 -0.000000196 -0.000001072 7 7 -0.000001136 -0.000000326 -0.000000738 8 7 -0.000001237 -0.000000429 -0.000000881 9 7 0.000000630 -0.000000193 0.000000088 10 7 0.000003486 -0.000000532 0.000000991 11 6 -0.000001751 -0.000000193 -0.000000852 12 6 -0.000001900 -0.000000346 -0.000001066 13 6 -0.000000696 -0.000000549 -0.000000750 14 6 -0.000000672 -0.000000012 -0.000000318 15 6 -0.000000685 0.000000435 0.000000110 16 6 -0.000001238 0.000000923 0.000000265 17 6 -0.000001291 0.000001354 0.000000596 18 6 -0.000000759 0.000001373 0.000000817 19 6 -0.000000213 0.000000943 0.000000658 20 6 -0.000000187 0.000000448 0.000000294 21 6 -0.000000043 -0.000000095 -0.000000104 22 6 0.000000033 -0.000000153 -0.000000086 23 6 -0.000000018 -0.000000246 -0.000000229 24 6 0.000000636 -0.000000254 0.000000041 25 6 0.000001219 -0.000000316 0.000000235 26 6 0.000001222 -0.000000415 0.000000170 27 6 0.000001794 -0.000000469 0.000000358 28 6 0.000002396 -0.000000425 0.000000639 29 6 0.000002416 -0.000000335 0.000000710 30 6 0.000001824 -0.000000277 0.000000513 31 6 0.000003006 -0.000000488 0.000000822 32 1 -0.000001851 -0.000000083 -0.000000822 33 1 -0.000002100 -0.000000391 -0.000001187 34 1 -0.000001686 0.000000933 0.000000083 35 1 -0.000000768 0.000001743 0.000001120 36 1 0.000000411 -0.000000139 0.000000059 37 1 -0.000000170 -0.000000277 -0.000000301 38 1 0.000000761 -0.000000436 -0.000000044 39 1 0.000001798 -0.000000534 0.000000294 40 1 0.000002870 -0.000000313 0.000000916 41 1 0.000001828 -0.000000214 0.000000574 42 1 -0.000000230 -0.000000702 -0.000000673 43 1 -0.000000753 -0.000000889 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 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 0.000000009 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= 1.05D-11 DEPred=-1.74D-12 R=-6.03D+00 Trust test=-6.03D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00359 0.00531 0.00625 0.01054 Eigenvalues --- 0.01174 0.01302 0.01499 0.01611 0.01840 Eigenvalues --- 0.01869 0.01876 0.01921 0.02081 0.02118 Eigenvalues --- 0.02123 0.02182 0.02186 0.02192 0.02210 Eigenvalues --- 0.02224 0.02229 0.02254 0.02258 0.02279 Eigenvalues --- 0.02294 0.02367 0.02473 0.02494 0.02509 Eigenvalues --- 0.02619 0.03612 0.04668 0.05235 0.05531 Eigenvalues --- 0.05817 0.06242 0.06465 0.07349 0.07485 Eigenvalues --- 0.07903 0.08240 0.09252 0.11988 0.12837 Eigenvalues --- 0.15098 0.15592 0.15891 0.15935 0.15979 Eigenvalues --- 0.16003 0.16006 0.16016 0.16027 0.16114 Eigenvalues --- 0.16145 0.16593 0.19869 0.21993 0.22050 Eigenvalues --- 0.22891 0.23094 0.23327 0.23656 0.23703 Eigenvalues --- 0.23935 0.24237 0.24715 0.24909 0.25025 Eigenvalues --- 0.25064 0.25480 0.25796 0.25867 0.26481 Eigenvalues --- 0.27960 0.29059 0.33268 0.33643 0.34800 Eigenvalues --- 0.34930 0.35387 0.35469 0.35796 0.35856 Eigenvalues --- 0.35874 0.35897 0.35949 0.36082 0.36194 Eigenvalues --- 0.36350 0.36453 0.36882 0.38389 0.40581 Eigenvalues --- 0.41012 0.41311 0.42022 0.42303 0.42961 Eigenvalues --- 0.43992 0.45100 0.45316 0.46199 0.46463 Eigenvalues --- 0.46929 0.47218 0.47325 0.48103 0.49570 Eigenvalues --- 0.50269 0.52071 0.52364 0.52557 0.53210 Eigenvalues --- 0.54333 0.55032 0.55884 0.56171 0.57157 Eigenvalues --- 0.60747 0.66711 1.28747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.77239110D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09594758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 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0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06854 -0.00000 0.00000 -0.00002 -0.00002 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.607505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811941 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114414 9.440418 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071464 6.440556 12.146417 27 6 0 0.704657 6.915507 13.391572 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010954 8.109754 0.473427 33 1 0 4.644222 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222203 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203413 5.376444 12.014763 39 1 0 0.550199 6.231383 14.212720 40 1 0 0.605553 10.239826 12.682328 41 1 0 1.261104 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451002 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106509 12 C 5.592798 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049336 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268454 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361525 5.196854 5.586910 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517658 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084122 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204766 9.012854 8.976901 41 H 4.949786 9.352141 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853657 4.624188 12.016694 16 C 4.132147 3.710229 3.436278 5.559803 12.870894 17 C 4.744898 4.273130 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999281 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815585 10.099400 4.204245 3.501431 30 C 10.757312 9.499549 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113954 3.584929 5.766841 13.099562 35 H 6.247488 5.347676 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155660 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592491 7.365539 6.540515 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439708 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446821 9.881644 8.164356 7.315458 8.345301 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067880 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776888 28 C 10.400108 11.269746 11.346633 10.612501 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007757 9.037825 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716271 4.828582 5.022175 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037497 12.032331 12.339922 11.742584 10.769494 40 H 9.884111 10.591997 10.414473 9.544383 8.797489 41 H 7.484921 8.279061 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097938 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502312 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764540 8.423523 35 H 11.150052 12.173070 12.087966 10.959491 9.817801 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431412 9.542931 8.529025 7.244369 43 H 7.790617 9.043860 9.407604 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998870 3.573113 0.000000 35 H 13.293212 5.619043 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410748 10.281925 11.082051 41 H 4.584259 10.742745 8.974723 7.876870 8.962891 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359991 8.868513 43 H 3.377195 6.095173 7.739841 9.860259 9.135320 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066319224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714258219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2884 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1198 807. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 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 -0.000000573 -0.000000222 -0.000000491 2 9 -0.000001803 0.000001829 0.000000770 3 9 0.000000281 -0.000000064 0.000000071 4 8 -0.000001154 0.000000035 -0.000000464 5 1 -0.000001383 0.000000445 -0.000000182 6 7 -0.000002236 -0.000000163 -0.000001064 7 7 -0.000001132 -0.000000310 -0.000000781 8 7 -0.000001238 -0.000000453 -0.000000839 9 7 0.000000616 -0.000000040 0.000000206 10 7 0.000003494 -0.000000533 0.000000986 11 6 -0.000001757 -0.000000189 -0.000000880 12 6 -0.000001916 -0.000000364 -0.000001091 13 6 -0.000000708 -0.000000581 -0.000000754 14 6 -0.000000592 -0.000000136 -0.000000465 15 6 -0.000000739 0.000000685 0.000000069 16 6 -0.000001344 0.000000850 0.000000166 17 6 -0.000001254 0.000001501 0.000000558 18 6 -0.000000535 0.000001742 0.000001030 19 6 -0.000000225 -0.000000091 0.000000671 20 6 -0.000000345 0.000000972 0.000000149 21 6 0.000000026 -0.000000051 -0.000000266 22 6 -0.000000002 -0.000000278 -0.000000018 23 6 -0.000000063 -0.000000210 -0.000000086 24 6 0.000000571 -0.000000388 0.000000165 25 6 0.000001236 -0.000000311 0.000000229 26 6 0.000001242 -0.000000389 0.000000118 27 6 0.000001836 -0.000000556 0.000000344 28 6 0.000002417 -0.000000450 0.000000573 29 6 0.000002402 -0.000000275 0.000000630 30 6 0.000001825 -0.000000335 0.000000490 31 6 0.000002945 -0.000000423 0.000000994 32 1 -0.000001847 -0.000000087 -0.000000816 33 1 -0.000002109 -0.000000401 -0.000001171 34 1 -0.000001686 0.000000913 0.000000082 35 1 -0.000000755 0.000001690 0.000001150 36 1 0.000000408 -0.000000007 0.000000078 37 1 -0.000000176 -0.000000306 -0.000000284 38 1 0.000000789 -0.000000445 -0.000000039 39 1 0.000001811 -0.000000539 0.000000333 40 1 0.000002845 -0.000000292 0.000000930 41 1 0.000001803 -0.000000201 0.000000560 42 1 -0.000000240 -0.000000658 -0.000000653 43 1 -0.000000736 -0.000000912 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003494 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000080 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= -1.50D-11 DEPred=-1.61D-12 R= 9.34D+00 Trust test= 9.34D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00320 0.00546 0.00627 0.01039 Eigenvalues --- 0.01173 0.01315 0.01499 0.01608 0.01840 Eigenvalues --- 0.01866 0.01876 0.01931 0.02079 0.02118 Eigenvalues --- 0.02124 0.02176 0.02182 0.02188 0.02204 Eigenvalues --- 0.02226 0.02228 0.02254 0.02259 0.02264 Eigenvalues --- 0.02293 0.02367 0.02474 0.02493 0.02510 Eigenvalues --- 0.02619 0.03589 0.04678 0.05257 0.05526 Eigenvalues --- 0.05958 0.06238 0.06498 0.07294 0.07465 Eigenvalues --- 0.07900 0.08240 0.09253 0.12008 0.12862 Eigenvalues --- 0.15000 0.15566 0.15899 0.15938 0.15979 Eigenvalues --- 0.16004 0.16006 0.16017 0.16025 0.16117 Eigenvalues --- 0.16120 0.16598 0.19800 0.21898 0.22037 Eigenvalues --- 0.22910 0.23130 0.23335 0.23663 0.23685 Eigenvalues --- 0.23930 0.24219 0.24733 0.24921 0.25027 Eigenvalues --- 0.25074 0.25463 0.25807 0.25880 0.26486 Eigenvalues --- 0.27993 0.29055 0.33148 0.33613 0.34743 Eigenvalues --- 0.34926 0.35378 0.35472 0.35797 0.35852 Eigenvalues --- 0.35874 0.35897 0.35950 0.36087 0.36199 Eigenvalues --- 0.36359 0.36452 0.36888 0.38655 0.40595 Eigenvalues --- 0.40973 0.41409 0.42086 0.42327 0.42963 Eigenvalues --- 0.43815 0.45071 0.45494 0.46222 0.46449 Eigenvalues --- 0.46943 0.47223 0.47367 0.48095 0.49574 Eigenvalues --- 0.50325 0.52041 0.52369 0.52570 0.53312 Eigenvalues --- 0.54332 0.55074 0.55777 0.56308 0.57181 Eigenvalues --- 0.60744 0.67030 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.50590041D-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= 8.72306310D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59306 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60691 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14250 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 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2.09373 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13511 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30058 D8 0.00357 0.00000 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D27 -3.08213 0.00000 0.00000 0.00001 0.00001 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 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-3.06856 0.00000 0.00000 0.00011 0.00011 -3.06845 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00001 0.00001 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00436 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.672997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234358 5.337684 7.762967 2 9 0 -0.207792 7.359495 1.446850 3 9 0 3.021776 10.099789 4.842652 4 8 0 2.777973 5.894570 5.090828 5 1 0 1.833335 5.707155 5.031700 6 7 0 4.858073 6.236891 1.509923 7 7 0 4.811957 8.239416 2.552740 8 7 0 4.709557 7.232466 3.448188 9 7 0 1.913361 7.710855 8.767357 10 7 0 -0.152248 9.184172 15.913791 11 6 0 4.902510 7.589897 1.410666 12 6 0 4.726625 6.050736 2.807211 13 6 0 4.458338 7.509231 4.837492 14 6 0 2.967647 7.287501 5.177276 15 6 0 2.070912 8.054747 4.158663 16 6 0 1.280508 7.344805 3.255827 17 6 0 0.549351 8.051966 2.318906 18 6 0 0.526686 9.444778 2.298543 19 6 0 1.345519 10.136902 3.167226 20 6 0 2.114443 9.440430 4.052145 21 6 0 2.615256 7.815122 6.503890 22 6 0 2.246359 7.099552 7.624129 23 6 0 1.783821 5.497918 9.376049 24 6 0 1.659214 6.840550 9.749081 25 6 0 1.273352 7.321748 11.081137 26 6 0 1.071580 6.440564 12.146448 27 6 0 0.704777 6.915514 13.391605 28 6 0 0.535427 8.288950 13.586163 29 6 0 0.737040 9.179094 12.527176 30 6 0 1.103271 8.694026 11.286629 31 6 0 0.155966 8.783326 14.871030 32 1 0 5.010976 8.109728 0.473434 33 1 0 4.644183 5.110444 3.323692 34 1 0 1.264698 6.266249 3.222192 35 1 0 -0.175239 9.935804 1.631996 36 1 0 2.629795 8.888794 6.625505 37 1 0 1.621411 4.624662 9.985574 38 1 0 1.203630 5.376461 12.014816 39 1 0 0.550416 6.231397 14.212777 40 1 0 0.605344 10.239806 12.682278 41 1 0 1.260891 9.371708 10.460999 42 1 0 4.739398 8.538909 5.022770 43 1 0 5.050546 6.842190 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067189 0.000000 3 F 5.641445 5.428701 0.000000 4 O 2.783157 4.933496 4.219585 0.000000 5 H 2.785166 4.443825 4.554489 0.964864 0.000000 6 N 6.840542 5.189144 5.422274 4.155344 4.672535 7 N 6.496963 5.214896 3.451005 4.009649 4.629231 8 N 5.322981 5.310538 3.607586 2.866924 3.620323 9 N 2.596878 7.629716 4.726404 4.190860 4.239853 10 N 9.323480 14.581664 11.553480 11.685213 11.595348 11 C 7.248671 5.115622 4.649220 4.575083 5.106510 12 C 5.592795 5.283172 4.841937 3.006083 3.665723 13 C 4.268502 5.769892 2.962216 2.344128 3.189960 14 C 3.320436 4.899457 2.832643 1.408441 1.950731 15 C 4.516653 3.609681 2.356731 2.456671 2.515915 16 C 5.025204 2.342573 3.624909 2.777196 2.478153 17 C 6.312240 1.346575 4.083596 4.159888 3.808675 18 C 7.045870 2.369229 3.623120 5.046694 4.811164 19 C 6.703981 3.617521 2.370289 4.873351 4.830827 20 C 5.533272 4.063328 1.372191 3.753966 3.869871 21 C 2.805005 5.809549 2.853887 2.389925 2.687428 22 C 1.767370 6.652008 4.164050 2.855207 2.971540 23 C 1.682466 8.384759 6.577342 4.416875 4.349666 24 C 2.556178 8.525377 6.045847 4.883218 4.854749 25 C 3.983754 9.747549 7.049340 6.339126 6.286190 26 C 4.667258 10.814926 8.398727 7.279536 7.192899 27 C 6.042410 11.987788 9.412368 8.616458 8.521841 28 C 6.745810 12.197508 9.268768 9.106744 9.029345 29 C 6.300483 11.268420 8.069672 8.381693 8.332970 30 C 4.996056 10.016043 6.868892 7.002109 6.969830 31 C 8.168031 13.504378 10.512579 10.529586 10.444559 32 H 8.278353 5.361523 5.196857 5.586910 6.053722 33 H 5.056289 5.667665 5.461960 2.687074 3.342787 34 H 4.735093 2.552499 4.517659 2.433095 1.977436 35 H 8.033534 2.583159 4.533884 6.084123 5.785657 36 H 3.749743 6.099928 2.190599 3.367873 3.646559 37 H 2.413315 9.150689 7.641184 5.187373 5.075192 38 H 4.375171 10.844651 8.778122 7.119593 7.019245 39 H 6.725655 12.838083 10.434142 9.396031 9.285089 40 H 7.133310 11.627220 8.204785 9.012852 8.976872 41 H 4.949784 9.352054 5.932675 6.575010 6.575251 42 H 4.902218 6.217147 2.327878 3.293076 4.057600 43 H 3.936367 6.635401 3.887135 2.489851 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877696 6.028360 0.000000 10 N 15.532585 14.284733 13.521744 7.583464 0.000000 11 C 1.357369 1.316969 2.077615 7.941697 15.441274 12 C 1.317152 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438706 4.686299 12.113931 14 C 4.257578 3.346014 2.455000 3.765559 11.340365 15 C 4.253080 3.182204 2.853658 4.624191 12.016700 16 C 4.132146 3.710229 3.436277 5.559807 12.870902 17 C 4.744896 4.273128 4.387957 6.599954 13.659979 18 C 5.447327 4.458818 4.869539 6.839218 13.634656 19 C 5.504069 3.999280 4.453250 6.129406 12.869573 20 C 4.924740 3.311682 3.460417 5.026439 12.078998 21 C 5.697434 4.540607 3.750054 2.372090 9.903515 22 C 6.704384 5.796600 4.850103 1.338487 8.877919 23 C 8.477797 7.952544 6.834334 2.298777 7.751058 24 C 8.858941 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278869 8.371224 2.431994 5.371732 26 C 11.292240 10.453015 9.461591 3.706816 4.818508 27 C 12.604950 11.666303 10.724284 4.845298 3.498961 28 C 12.989681 11.833326 11.014448 5.045175 2.586923 29 C 12.125154 10.815606 10.099420 4.204248 3.501431 30 C 10.757325 9.499571 8.751150 2.823049 4.819460 31 C 14.391433 13.180075 12.394422 6.441542 1.158889 32 H 2.145974 2.092831 3.116024 8.862476 16.316186 33 H 2.145784 3.226914 2.126676 6.622161 14.075213 34 H 3.980588 4.113952 3.584927 5.766845 13.099568 35 H 6.247486 5.347675 5.870930 7.760542 14.301579 36 H 6.177944 4.665934 4.142967 2.547223 9.700478 37 H 9.214768 8.859631 7.686008 3.330747 7.686270 38 H 11.155630 10.523660 9.440519 4.061909 5.615966 39 H 13.413368 12.575744 11.583478 5.805085 3.479377 40 H 12.606767 11.149202 10.543106 4.840776 3.482956 41 H 10.143400 8.742581 8.102418 2.460198 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956542 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973100 3.591001 2.541299 1.558965 0.000000 16 C 4.072296 3.708314 3.553493 2.557673 1.394227 17 C 4.470839 4.657572 4.681668 3.821366 2.387438 18 C 4.834950 5.423813 5.064631 4.347325 2.788703 19 C 4.714332 5.315848 4.402736 3.845866 2.417542 20 C 4.263239 4.456835 3.136901 2.574681 1.390453 21 C 5.587772 4.608294 2.503479 1.470534 2.419467 22 C 6.775154 5.518553 3.581346 2.557865 3.598977 23 C 8.806243 7.219094 5.638876 4.715267 5.817294 24 C 8.978288 7.630358 5.692622 4.776313 5.735551 25 C 10.332507 9.055297 7.011590 6.142263 7.006714 26 C 11.456614 10.036566 8.126070 7.271983 8.210296 27 C 12.712932 11.355724 9.360265 8.528432 9.402733 28 C 12.953873 11.779709 9.619586 8.810675 9.554597 29 C 11.977207 10.962715 8.704467 7.910422 8.548414 30 C 10.638984 9.592507 7.365568 6.540521 7.221697 31 C 14.322547 13.186876 10.991161 10.203525 10.906542 32 H 1.077216 3.125191 4.439708 5.193975 4.714649 33 H 3.142305 1.075963 2.842588 3.314532 3.998477 34 H 4.274032 3.493365 3.788607 2.786636 2.173864 35 H 5.597839 6.364208 6.134614 5.427729 3.868800 36 H 5.834973 5.199099 2.905814 2.185327 2.663324 37 H 9.648175 7.950153 6.547645 5.658869 6.776462 38 H 11.446791 9.881605 8.164301 7.315449 8.345330 39 H 13.589713 12.147439 10.237221 9.412685 10.330620 40 H 12.350583 11.491310 9.156543 8.403669 8.920448 41 H 9.916893 9.034413 6.731739 5.930823 6.489218 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787868 1.088125 2.148741 3.470412 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794259 2.387569 1.379903 0.000000 20 C 2.391907 2.716885 2.365610 1.363598 0.000000 21 C 3.542975 4.673131 4.970196 4.258664 2.983872 22 C 4.480523 5.650869 6.067885 5.468180 4.272726 23 C 6.412599 7.605941 8.200559 7.762844 6.632998 24 C 6.523806 7.609654 7.973402 7.367846 6.278669 25 C 7.825348 8.822363 9.066351 8.400017 7.389383 26 C 8.938928 9.972458 10.310355 9.714133 8.695084 27 C 10.161188 11.131951 11.379143 10.738985 9.776904 28 C 10.400116 11.269758 11.346646 10.612513 9.732250 29 C 9.466673 10.272022 10.234245 9.428484 8.590209 30 C 8.145281 9.007726 9.037797 8.250169 7.342843 31 C 11.757844 12.579566 12.595332 11.841716 11.014340 32 H 4.716271 4.828581 5.022174 4.980113 4.792478 33 H 4.038724 5.140991 6.065571 6.014228 5.067446 34 H 1.079196 2.125190 3.391288 3.871886 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368258 36 H 3.944516 4.855443 4.843014 3.894462 2.681804 37 H 7.266698 8.466022 9.139058 8.772159 7.657695 38 H 8.977760 10.079538 10.555350 10.047974 8.986076 39 H 11.037548 12.032400 12.339990 11.742629 10.769518 40 H 9.884071 10.591944 10.414424 9.544353 8.797476 41 H 7.484866 8.278990 8.195735 7.334289 6.465808 42 H 4.063483 5.010438 5.097936 4.185098 2.940279 43 H 4.396269 5.620947 6.102284 5.462809 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379515 0.000000 23 C 3.782857 2.418345 0.000000 24 C 3.520663 2.219739 1.399049 0.000000 25 C 4.795343 3.598196 2.548384 1.467929 0.000000 26 C 6.009226 4.718658 3.011807 2.500534 1.397170 27 C 7.204154 5.972781 4.393017 3.766238 2.413827 28 C 7.396539 6.315679 5.203211 4.252524 2.784810 29 C 6.455082 5.535559 4.957460 3.746600 2.414207 30 C 5.092461 4.154865 3.785309 2.471538 1.397963 31 C 8.774654 7.728028 6.605955 5.680537 4.212844 32 H 6.495589 7.732788 9.823066 9.943981 11.274490 33 H 4.641712 5.310356 6.705433 7.293075 8.742444 34 H 3.872022 4.586404 6.223325 6.563973 7.929512 35 H 6.001625 7.057912 9.138003 8.878788 9.910498 36 H 1.080635 2.084625 4.447381 3.859282 4.914085 37 H 4.825856 3.477364 1.077254 2.228793 2.931838 38 H 6.189512 4.830575 2.704527 2.735812 2.158879 39 H 8.136257 6.858585 5.045118 4.639513 3.393916 40 H 6.934791 6.175678 5.899616 4.611858 3.394842 41 H 4.462731 3.765855 4.056700 2.659370 2.141743 42 H 2.688785 3.879957 6.077343 5.891517 7.085109 43 H 2.822327 3.551088 5.273394 5.467316 6.788721 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397448 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447025 3.708543 32 H 12.432385 13.669259 13.856635 12.833658 11.512461 33 H 9.611126 10.960842 11.502308 10.794620 9.422765 34 H 8.928046 10.205489 10.584661 9.764518 8.423497 35 H 11.150110 12.173125 12.087981 10.959462 9.817767 36 H 6.237201 7.306136 7.293624 6.204556 4.908593 37 H 2.875620 4.205860 5.250772 5.290057 4.303595 38 H 1.080314 2.124402 3.376125 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282676 9.431382 9.542932 8.529058 7.244406 43 H 7.790571 9.043820 9.407600 8.602492 7.276812 31 32 33 34 35 31 C 0.000000 32 H 15.209064 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969143 4.998869 3.573109 0.000000 35 H 13.293229 5.619042 7.026575 4.250620 0.000000 36 H 8.609276 6.642661 5.407001 4.508189 5.822334 37 H 6.581010 10.682493 7.331700 6.968887 10.060738 38 H 4.567525 12.456731 9.351140 8.837742 11.423302 39 H 2.664813 14.566890 11.687072 11.013826 13.134887 40 H 2.667191 13.153050 11.410772 10.281884 11.081988 41 H 4.584259 10.742773 8.974753 7.876814 8.962810 42 H 10.865349 4.577599 3.827572 4.525551 6.132073 43 H 10.783305 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521750 0.000000 38 H 6.589014 2.203988 0.000000 39 H 8.303750 4.647351 2.447169 0.000000 40 H 6.527491 6.311454 4.945258 4.291012 0.000000 41 H 4.100990 4.784396 4.287146 4.943902 2.473342 42 H 2.672378 7.047879 8.449346 10.359943 8.868570 43 H 3.377195 6.095169 7.739758 9.860197 9.135379 41 42 43 41 H 0.000000 42 H 6.509063 0.000000 43 H 6.764847 1.779729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355180 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6063165719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5711104732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000099 0.000056 -0.000031 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 852. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3188 1050. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 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 -0.000000698 -0.000000050 -0.000000176 2 9 -0.000001887 0.000001673 0.000000578 3 9 0.000000382 0.000000001 0.000000222 4 8 -0.000001348 -0.000000010 -0.000000499 5 1 -0.000001252 0.000000408 -0.000000179 6 7 -0.000002309 -0.000000135 -0.000001205 7 7 -0.000001021 -0.000000419 -0.000000706 8 7 -0.000001383 -0.000000491 -0.000000980 9 7 0.000000668 -0.000000336 -0.000000016 10 7 0.000003502 -0.000000533 0.000001010 11 6 -0.000001770 -0.000000136 -0.000000966 12 6 -0.000001752 -0.000000296 -0.000000802 13 6 -0.000000722 -0.000000554 -0.000000607 14 6 -0.000000925 0.000000196 -0.000000247 15 6 -0.000000443 0.000000098 0.000000291 16 6 -0.000001153 0.000000987 0.000000255 17 6 -0.000001330 0.000001269 0.000000682 18 6 -0.000000999 0.000001006 0.000000589 19 6 -0.000000114 0.000001931 0.000000744 20 6 -0.000000089 0.000000048 0.000000374 21 6 -0.000000104 -0.000000119 0.000000120 22 6 0.000000121 -0.000000100 -0.000000201 23 6 0.000000105 -0.000000293 -0.000000502 24 6 0.000000642 -0.000000079 0.000000002 25 6 0.000001205 -0.000000289 0.000000216 26 6 0.000001228 -0.000000428 0.000000159 27 6 0.000001745 -0.000000331 0.000000421 28 6 0.000002424 -0.000000475 0.000000624 29 6 0.000002412 -0.000000362 0.000000825 30 6 0.000001823 -0.000000293 0.000000513 31 6 0.000003015 -0.000000534 0.000000659 32 1 -0.000001854 -0.000000077 -0.000000854 33 1 -0.000002102 -0.000000373 -0.000001194 34 1 -0.000001695 0.000000941 0.000000122 35 1 -0.000000830 0.000001790 0.000001057 36 1 0.000000383 -0.000000276 0.000000055 37 1 -0.000000158 -0.000000260 -0.000000317 38 1 0.000000736 -0.000000433 -0.000000045 39 1 0.000001796 -0.000000528 0.000000255 40 1 0.000002890 -0.000000345 0.000000901 41 1 0.000001843 -0.000000217 0.000000600 42 1 -0.000000218 -0.000000721 -0.000000693 43 1 -0.000000762 -0.000000859 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000669 RMS 0.000000096 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 DE= 3.87D-11 DEPred=-2.67D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00108 0.00351 0.00521 0.00617 0.01037 Eigenvalues --- 0.01170 0.01299 0.01501 0.01607 0.01840 Eigenvalues --- 0.01863 0.01874 0.01922 0.02080 0.02118 Eigenvalues --- 0.02124 0.02180 0.02182 0.02187 0.02201 Eigenvalues --- 0.02225 0.02229 0.02254 0.02259 0.02271 Eigenvalues --- 0.02294 0.02371 0.02474 0.02493 0.02510 Eigenvalues --- 0.02622 0.03594 0.04658 0.05247 0.05539 Eigenvalues --- 0.05891 0.06203 0.06456 0.07351 0.07476 Eigenvalues --- 0.07909 0.08240 0.09249 0.12007 0.12847 Eigenvalues --- 0.14989 0.15568 0.15897 0.15935 0.15980 Eigenvalues --- 0.16003 0.16006 0.16016 0.16025 0.16118 Eigenvalues --- 0.16138 0.16618 0.19859 0.22007 0.22075 Eigenvalues --- 0.22869 0.23076 0.23323 0.23665 0.23709 Eigenvalues --- 0.23941 0.24222 0.24748 0.24908 0.25017 Eigenvalues --- 0.25072 0.25476 0.25817 0.25904 0.26502 Eigenvalues --- 0.27998 0.29123 0.33189 0.33668 0.34799 Eigenvalues --- 0.34920 0.35359 0.35471 0.35796 0.35862 Eigenvalues --- 0.35873 0.35896 0.35951 0.36088 0.36201 Eigenvalues --- 0.36357 0.36460 0.36847 0.38415 0.40603 Eigenvalues --- 0.41014 0.41344 0.42057 0.42344 0.42962 Eigenvalues --- 0.43882 0.45154 0.45427 0.46223 0.46422 Eigenvalues --- 0.46949 0.47231 0.47373 0.48148 0.49607 Eigenvalues --- 0.50337 0.52022 0.52353 0.52565 0.53217 Eigenvalues --- 0.54308 0.54911 0.55747 0.56411 0.57181 Eigenvalues --- 0.60642 0.66753 1.28735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.35028952D-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: 0.44495 0.55505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 -0.00000 -0.00000 3.33985 R2 3.17940 -0.00000 -0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59306 0.00000 0.00000 -0.00000 0.00000 2.59307 R5 1.82333 -0.00000 -0.00000 0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 -0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 -0.00000 0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 -0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 -0.00000 0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 -0.00000 0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94602 R22 2.77891 -0.00000 -0.00000 0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 -0.00000 0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 -0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 -0.00000 0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R31 2.60691 -0.00000 -0.00000 -0.00000 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0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.629170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234376 5.337685 7.762970 2 9 0 -0.207795 7.359464 1.446853 3 9 0 3.021755 10.099790 4.842648 4 8 0 2.777986 5.894570 5.090831 5 1 0 1.833349 5.707147 5.031704 6 7 0 4.858082 6.236906 1.509923 7 7 0 4.811950 8.239431 2.552739 8 7 0 4.709558 7.232481 3.448187 9 7 0 1.913362 7.710855 8.767357 10 7 0 -0.152250 9.184175 15.913788 11 6 0 4.902508 7.589912 1.410665 12 6 0 4.726636 6.050751 2.807212 13 6 0 4.458338 7.509245 4.837491 14 6 0 2.967649 7.287503 5.177276 15 6 0 2.070907 8.054739 4.158663 16 6 0 1.280507 7.344790 3.255828 17 6 0 0.549344 8.051944 2.318908 18 6 0 0.526667 9.444755 2.298543 19 6 0 1.345495 10.136888 3.167224 20 6 0 2.114426 9.440423 4.052143 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783837 5.497918 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071517 6.440560 12.146431 27 6 0 0.704713 6.915510 13.391587 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737105 9.179100 12.527192 30 6 0 1.103337 8.694031 11.286645 31 6 0 0.155965 8.783329 14.871028 32 1 0 5.010968 8.109743 0.473432 33 1 0 4.644203 5.110459 3.323693 34 1 0 1.264706 6.266234 3.222196 35 1 0 -0.175263 9.935774 1.631996 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621438 4.624661 9.985578 38 1 0 1.203512 5.376451 12.014787 39 1 0 0.550299 6.231389 14.212746 40 1 0 0.605460 10.239817 12.682306 41 1 0 1.261007 9.371718 10.461027 42 1 0 4.739390 8.538925 5.022768 43 1 0 5.050552 6.842208 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067186 0.000000 3 F 5.641444 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443824 4.554488 0.964864 0.000000 6 N 6.840544 5.189145 5.422271 4.155346 4.672537 7 N 6.496963 5.214898 3.451003 4.009650 4.629233 8 N 5.322982 5.310538 3.607584 2.866924 3.620324 9 N 2.596878 7.629715 4.726403 4.190859 4.239852 10 N 9.323481 14.581662 11.553476 11.685212 11.595348 11 C 7.248671 5.115624 4.649218 4.575085 5.106512 12 C 5.592796 5.283173 4.841935 3.006085 3.665725 13 C 4.268502 5.769892 2.962215 2.344128 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609682 2.356730 2.456670 2.515914 16 C 5.025203 2.342573 3.624909 2.777195 2.478153 17 C 6.312238 1.346576 4.083596 4.159888 3.808675 18 C 7.045868 2.369229 3.623121 5.046694 4.811164 19 C 6.703980 3.617522 2.370289 4.873352 4.830827 20 C 5.533271 4.063328 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853886 2.389925 2.687429 22 C 1.767370 6.652008 4.164048 2.855207 2.971540 23 C 1.682465 8.384756 6.577340 4.416874 4.349664 24 C 2.556178 8.525375 6.045845 4.883217 4.854748 25 C 3.983754 9.747546 7.049338 6.339126 6.286189 26 C 4.667259 10.814897 8.398729 7.279535 7.192887 27 C 6.042411 11.987762 9.412369 8.616457 8.521832 28 C 6.745811 12.197506 9.268765 9.106743 9.029345 29 C 6.300484 11.268443 8.069666 8.381694 8.332979 30 C 4.996057 10.016069 6.868885 7.002110 6.969841 31 C 8.168031 13.504377 10.512575 10.529586 10.444559 32 H 8.278354 5.361525 5.196855 5.586911 6.053724 33 H 5.056291 5.667665 5.461958 2.687075 3.342789 34 H 4.735092 2.552500 4.517658 2.433094 1.977436 35 H 8.033531 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099929 2.190598 3.367873 3.646559 37 H 2.413313 9.150686 7.641182 5.187371 5.075190 38 H 4.375172 10.844600 8.778127 7.119591 7.019224 39 H 6.725655 12.838041 10.434144 9.396030 9.285073 40 H 7.133311 11.627262 8.204775 9.012853 8.976888 41 H 4.949785 9.352106 5.932664 6.575012 6.575272 42 H 4.902218 6.217148 2.327877 3.293076 4.057600 43 H 3.936368 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624191 12.016698 16 C 4.132146 3.710230 3.436277 5.559807 12.870901 17 C 4.744897 4.273130 4.387957 6.599953 13.659977 18 C 5.447327 4.458820 4.869539 6.839217 13.634652 19 C 5.504069 3.999281 4.453251 6.129405 12.869569 20 C 4.924739 3.311681 3.460416 5.026438 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796600 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292248 10.453025 9.461603 3.706818 4.818507 27 C 12.604957 11.666311 10.724293 4.845298 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125146 10.815593 10.099408 4.204246 3.501431 30 C 10.757317 9.499558 8.751136 2.823046 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075213 34 H 3.980590 4.113955 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760541 14.301574 36 H 6.177944 4.665933 4.142967 2.547223 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686275 38 H 11.155646 10.523680 9.440543 4.061912 5.615965 39 H 13.413380 12.575758 11.583495 5.805086 3.479377 40 H 12.606754 11.149181 10.543085 4.840773 3.482956 41 H 10.143385 8.742557 8.102392 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821366 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714332 5.315848 4.402737 3.845866 2.417544 20 C 4.263238 4.456834 3.136900 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598977 23 C 8.806243 7.219095 5.638875 4.715266 5.817292 24 C 8.978288 7.630359 5.692621 4.776313 5.735550 25 C 10.332507 9.055298 7.011589 6.142262 7.006713 26 C 11.456622 10.036577 8.126085 7.271984 8.210287 27 C 12.712939 11.355733 9.360277 8.528433 9.402725 28 C 12.953871 11.779709 9.619585 8.810673 9.554596 29 C 11.977198 10.962707 8.704452 7.910419 8.548421 30 C 10.638974 9.592498 7.365550 6.540518 7.221705 31 C 14.322545 13.186875 10.991159 10.203524 10.906541 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274035 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364208 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905814 2.185327 2.663324 37 H 9.648174 7.950153 6.547643 5.658868 6.776460 38 H 11.446807 9.881626 8.164330 7.315453 8.345316 39 H 13.589724 12.147454 10.237240 9.412687 10.330608 40 H 12.350567 11.491295 9.156517 8.403664 8.920460 41 H 9.916875 9.034395 6.731707 5.930818 6.489235 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794260 2.387570 1.379904 0.000000 20 C 2.391907 2.716884 2.365610 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258664 2.983872 22 C 4.480523 5.650868 6.067884 5.468180 4.272725 23 C 6.412597 7.605938 8.200556 7.762842 6.632996 24 C 6.523804 7.609651 7.973399 7.367844 6.278668 25 C 7.825346 8.822361 9.066348 8.400015 7.389381 26 C 8.938911 9.972434 10.310332 9.714117 8.695076 27 C 10.161173 11.131930 11.379122 10.738971 9.776897 28 C 10.400114 11.269755 11.346643 10.612509 9.732248 29 C 9.466687 10.272040 10.234261 9.428494 8.590213 30 C 8.145297 9.007747 9.037816 8.250181 7.342849 31 C 11.757842 12.579563 12.595328 11.841712 11.014338 32 H 4.716272 4.828583 5.022175 4.980113 4.792477 33 H 4.038723 5.140991 6.065571 6.014229 5.067445 34 H 1.079196 2.125190 3.391288 3.871888 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894461 2.681804 37 H 7.266695 8.466019 9.139055 8.772157 7.657693 38 H 8.977730 10.079498 10.555312 10.047950 8.986064 39 H 11.037523 12.032365 12.339956 11.742607 10.769506 40 H 9.884096 10.591976 10.414455 9.544372 8.797484 41 H 7.484899 8.279033 8.195776 7.334316 6.465822 42 H 4.063484 5.010439 5.097937 4.185099 2.940280 43 H 4.396269 5.620947 6.102284 5.462809 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784811 29 C 6.455079 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774653 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732788 9.823066 9.943981 11.274489 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872022 4.586404 6.223322 6.563971 7.929511 35 H 6.001625 7.057911 9.137999 8.878785 9.910494 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189518 4.830578 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899619 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891517 7.085108 43 H 2.822327 3.551087 5.273395 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856633 12.833649 11.512452 33 H 9.611138 10.960853 11.502310 10.794612 9.422756 34 H 8.928028 10.205473 10.584660 9.764533 8.423513 35 H 11.150082 12.173099 12.087977 10.959483 9.817790 36 H 6.237204 7.306138 7.293622 6.204550 4.908586 37 H 2.875620 4.205862 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282693 9.431396 9.542929 8.529037 7.244383 43 H 7.790594 9.043839 9.407599 8.602471 7.276789 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969142 4.998871 3.573110 0.000000 35 H 13.293225 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508189 5.822334 37 H 6.581015 10.682492 7.331700 6.968885 10.060735 38 H 4.567525 12.456745 9.351162 8.837710 11.423257 39 H 2.664813 14.566899 11.687088 11.013800 13.134846 40 H 2.667191 13.153035 11.410758 10.281909 11.082027 41 H 4.584259 10.742758 8.974736 7.876847 8.962858 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589021 2.203983 0.000000 39 H 8.303754 4.647351 2.447168 0.000000 40 H 6.527481 6.311460 4.945258 4.291012 0.000000 41 H 4.100977 4.784403 4.287147 4.943902 2.473342 42 H 2.672378 7.047877 8.449379 10.359966 8.868536 43 H 3.377196 6.095168 7.739801 9.860228 9.135344 41 42 43 41 H 0.000000 42 H 6.509021 0.000000 43 H 6.764803 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): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064468554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712407556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000054 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3373 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2776 97. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000615 -0.000000112 -0.000000319 2 9 -0.000001855 0.000001755 0.000000681 3 9 0.000000357 0.000000044 0.000000173 4 8 -0.000001282 0.000000070 -0.000000459 5 1 -0.000001288 0.000000416 -0.000000196 6 7 -0.000002251 -0.000000199 -0.000001089 7 7 -0.000001135 -0.000000363 -0.000000717 8 7 -0.000001232 -0.000000437 -0.000000889 9 7 0.000000667 -0.000000284 0.000000020 10 7 0.000003486 -0.000000533 0.000000992 11 6 -0.000001750 -0.000000177 -0.000000878 12 6 -0.000001902 -0.000000320 -0.000001021 13 6 -0.000000684 -0.000000562 -0.000000723 14 6 -0.000000723 0.000000023 -0.000000225 15 6 -0.000000674 0.000000336 0.000000132 16 6 -0.000001213 0.000000979 0.000000280 17 6 -0.000001274 0.000001278 0.000000627 18 6 -0.000000871 0.000001148 0.000000692 19 6 -0.000000183 0.000001485 0.000000670 20 6 -0.000000151 0.000000174 0.000000369 21 6 -0.000000085 -0.000000140 -0.000000004 22 6 0.000000065 -0.000000076 -0.000000176 23 6 -0.000000008 -0.000000278 -0.000000286 24 6 0.000000630 -0.000000168 -0.000000023 25 6 0.000001223 -0.000000316 0.000000258 26 6 0.000001218 -0.000000421 0.000000205 27 6 0.000001794 -0.000000386 0.000000378 28 6 0.000002390 -0.000000422 0.000000659 29 6 0.000002395 -0.000000387 0.000000764 30 6 0.000001814 -0.000000247 0.000000530 31 6 0.000003035 -0.000000529 0.000000719 32 1 -0.000001850 -0.000000077 -0.000000834 33 1 -0.000002099 -0.000000385 -0.000001193 34 1 -0.000001691 0.000000954 0.000000073 35 1 -0.000000789 0.000001774 0.000001096 36 1 0.000000417 -0.000000222 0.000000046 37 1 -0.000000165 -0.000000274 -0.000000296 38 1 0.000000767 -0.000000440 -0.000000050 39 1 0.000001804 -0.000000530 0.000000277 40 1 0.000002873 -0.000000330 0.000000906 41 1 0.000001826 -0.000000223 0.000000573 42 1 -0.000000229 -0.000000724 -0.000000680 43 1 -0.000000761 -0.000000871 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000045 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= -1.32D-11 DEPred=-2.63D-11 R= 5.02D-01 Trust test= 5.02D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00344 0.00540 0.00627 0.01049 Eigenvalues --- 0.01175 0.01301 0.01495 0.01610 0.01840 Eigenvalues --- 0.01869 0.01874 0.01919 0.02079 0.02118 Eigenvalues --- 0.02124 0.02182 0.02186 0.02188 0.02198 Eigenvalues --- 0.02225 0.02230 0.02254 0.02259 0.02265 Eigenvalues --- 0.02292 0.02372 0.02476 0.02493 0.02509 Eigenvalues --- 0.02625 0.03596 0.04678 0.05263 0.05533 Eigenvalues --- 0.05889 0.06238 0.06479 0.07334 0.07471 Eigenvalues --- 0.07920 0.08239 0.09257 0.12011 0.12842 Eigenvalues --- 0.14859 0.15555 0.15913 0.15938 0.15980 Eigenvalues --- 0.16003 0.16006 0.16017 0.16026 0.16119 Eigenvalues --- 0.16160 0.16606 0.19834 0.21942 0.22039 Eigenvalues --- 0.22913 0.23117 0.23321 0.23667 0.23679 Eigenvalues --- 0.23938 0.24220 0.24756 0.24915 0.25021 Eigenvalues --- 0.25073 0.25474 0.25824 0.25919 0.26545 Eigenvalues --- 0.28019 0.29129 0.33274 0.33523 0.34773 Eigenvalues --- 0.34925 0.35393 0.35471 0.35795 0.35867 Eigenvalues --- 0.35874 0.35896 0.35950 0.36084 0.36207 Eigenvalues --- 0.36361 0.36451 0.36877 0.38516 0.40585 Eigenvalues --- 0.40999 0.41352 0.42053 0.42338 0.42963 Eigenvalues --- 0.44013 0.45131 0.45400 0.46221 0.46456 Eigenvalues --- 0.46945 0.47224 0.47379 0.48129 0.49640 Eigenvalues --- 0.50387 0.51992 0.52381 0.52567 0.53244 Eigenvalues --- 0.54307 0.55021 0.55770 0.56343 0.57214 Eigenvalues --- 0.60672 0.66885 1.28735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.37209237D-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= 9.79351278D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 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0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30058 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22630 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00001 -0.00001 -3.08054 D80 0.06188 -0.00000 0.00000 -0.00001 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D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-1.084907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234378 5.337686 7.762971 2 9 0 -0.207795 7.359460 1.446854 3 9 0 3.021751 10.099790 4.842648 4 8 0 2.777988 5.894571 5.090832 5 1 0 1.833352 5.707146 5.031704 6 7 0 4.858083 6.236907 1.509923 7 7 0 4.811949 8.239432 2.552738 8 7 0 4.709558 7.232483 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152251 9.184175 15.913788 11 6 0 4.902507 7.589913 1.410664 12 6 0 4.726638 6.050753 2.807212 13 6 0 4.458338 7.509247 4.837491 14 6 0 2.967649 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280508 7.344787 3.255829 17 6 0 0.549343 8.051940 2.318909 18 6 0 0.526664 9.444752 2.298544 19 6 0 1.345491 10.136887 3.167224 20 6 0 2.114423 9.440422 4.052143 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246366 7.099553 7.624130 23 6 0 1.783839 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071508 6.440559 12.146429 27 6 0 0.704704 6.915509 13.391585 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737115 9.179101 12.527194 30 6 0 1.103347 8.694032 11.286647 31 6 0 0.155964 8.783329 14.871028 32 1 0 5.010966 8.109744 0.473431 33 1 0 4.644206 5.110461 3.323694 34 1 0 1.264708 6.266231 3.222197 35 1 0 -0.175266 9.935769 1.631996 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621441 4.624661 9.985578 38 1 0 1.203495 5.376450 12.014783 39 1 0 0.550282 6.231388 14.212742 40 1 0 0.605476 10.239819 12.682310 41 1 0 1.261024 9.371719 10.461032 42 1 0 4.739389 8.538928 5.022768 43 1 0 5.050553 6.842212 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933496 4.219583 0.000000 5 H 2.785165 4.443823 4.554487 0.964864 0.000000 6 N 6.840543 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322981 5.310538 3.607584 2.866924 3.620323 9 N 2.596878 7.629715 4.726401 4.190859 4.239853 10 N 9.323481 14.581661 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575085 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268502 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083596 4.159888 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855206 2.971541 23 C 1.682465 8.384754 6.577338 4.416873 4.349664 24 C 2.556178 8.525374 6.045843 4.883217 4.854749 25 C 3.983754 9.747545 7.049336 6.339125 6.286190 26 C 4.667258 10.814892 8.398728 7.279534 7.192886 27 C 6.042411 11.987757 9.412368 8.616456 8.521831 28 C 6.745810 12.197505 9.268763 9.106743 9.029346 29 C 6.300484 11.268446 8.069664 8.381693 8.332982 30 C 4.996058 10.016072 6.868883 7.002109 6.969844 31 C 8.168031 13.504375 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056291 5.667666 5.461958 2.687075 3.342788 34 H 4.735091 2.552499 4.517658 2.433095 1.977435 35 H 8.033530 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150685 7.641180 5.187370 5.075190 38 H 4.375172 10.844592 8.778126 7.119590 7.019222 39 H 6.725654 12.838033 10.434143 9.396028 9.285072 40 H 7.133311 11.627267 8.204772 9.012853 8.976892 41 H 4.949786 9.352113 5.932662 6.575012 6.575276 42 H 4.902218 6.217148 2.327878 3.293076 4.057600 43 H 3.936368 6.635400 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132146 3.710229 3.436277 5.559806 12.870900 17 C 4.744897 4.273130 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839216 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869568 20 C 4.924739 3.311682 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834334 2.298776 7.751060 24 C 8.858941 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292249 10.453026 9.461605 3.706818 4.818507 27 C 12.604957 11.666312 10.724295 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045174 2.586923 29 C 12.125145 10.815592 10.099406 4.204246 3.501430 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391432 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301573 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214766 8.859629 7.686006 3.330747 7.686275 38 H 11.155648 10.523683 9.440546 4.061913 5.615965 39 H 13.413381 12.575760 11.583497 5.805087 3.479377 40 H 12.606752 11.149179 10.543083 4.840773 3.482956 41 H 10.143383 8.742554 8.102389 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235006 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553492 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557864 3.598976 23 C 8.806243 7.219095 5.638875 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776312 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456623 10.036577 8.126087 7.271984 8.210285 27 C 12.712939 11.355734 9.360279 8.528433 9.402723 28 C 12.953871 11.779708 9.619584 8.810673 9.554595 29 C 11.977197 10.962705 8.704450 7.910418 8.548421 30 C 10.638973 9.592496 7.365548 6.540517 7.221706 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663324 37 H 9.648174 7.950152 6.547643 5.658867 6.776458 38 H 11.446809 9.881628 8.164333 7.315454 8.345313 39 H 13.589725 12.147456 10.237243 9.412687 10.330605 40 H 12.350566 11.491293 9.156514 8.403664 8.920461 41 H 9.916873 9.034393 6.731703 5.930818 6.489237 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468179 4.272724 23 C 6.412595 7.605936 8.200554 7.762841 6.632995 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400013 7.389380 26 C 8.938908 9.972430 10.310328 9.714114 8.695074 27 C 10.161170 11.131925 11.379118 10.738968 9.776895 28 C 10.400114 11.269754 11.346641 10.612508 9.732247 29 C 9.466688 10.272042 10.234263 9.428494 8.590213 30 C 8.145299 9.007749 9.037818 8.250181 7.342849 31 C 11.757841 12.579561 12.595326 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266694 8.466018 9.139054 8.772157 7.657692 38 H 8.977725 10.079491 10.555305 10.047946 8.986061 39 H 11.037519 12.032359 12.339950 11.742603 10.769504 40 H 9.884099 10.591981 10.414458 9.544374 8.797485 41 H 7.484903 8.279038 8.195781 7.334319 6.465823 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823065 9.943980 11.274488 33 H 4.641713 5.310356 6.705434 7.293076 8.742445 34 H 3.872023 4.586403 6.223321 6.563971 7.929510 35 H 6.001625 7.057910 9.137997 8.878784 9.910493 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891517 7.085108 43 H 2.822327 3.551087 5.273395 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432392 13.669264 13.856632 12.833648 11.512451 33 H 9.611139 10.960853 11.502309 10.794610 9.422754 34 H 8.928025 10.205470 10.584660 9.764535 8.423516 35 H 11.150078 12.173095 12.087976 10.959485 9.817793 36 H 6.237204 7.306138 7.293621 6.204549 4.908586 37 H 2.875619 4.205862 5.250777 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282696 9.431398 9.542929 8.529035 7.244381 43 H 7.790597 9.043842 9.407599 8.602469 7.276786 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998870 3.573110 0.000000 35 H 13.293223 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682491 7.331699 6.968883 10.060733 38 H 4.567524 12.456746 9.351164 8.837705 11.423249 39 H 2.664813 14.566900 11.687089 11.013796 13.134840 40 H 2.667191 13.153033 11.410756 10.281913 11.082032 41 H 4.584259 10.742756 8.974733 7.876852 8.962865 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047877 8.449384 10.359970 8.868532 43 H 3.377195 6.095168 7.739807 9.860232 9.135340 41 42 43 41 H 0.000000 42 H 6.509015 0.000000 43 H 6.764798 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065480717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713419709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2695 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3191 974. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 2 cycles NFock= 2 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 -0.000000552 -0.000000146 -0.000000557 2 9 -0.000001837 0.000001802 0.000000715 3 9 0.000000272 -0.000000027 0.000000073 4 8 -0.000001279 0.000000036 -0.000000455 5 1 -0.000001293 0.000000415 -0.000000185 6 7 -0.000002242 -0.000000231 -0.000001084 7 7 -0.000001152 -0.000000416 -0.000000703 8 7 -0.000001216 -0.000000431 -0.000000918 9 7 0.000000704 -0.000000097 -0.000000153 10 7 0.000003480 -0.000000518 0.000001022 11 6 -0.000001746 -0.000000112 -0.000000869 12 6 -0.000001919 -0.000000299 -0.000000994 13 6 -0.000000694 -0.000000558 -0.000000762 14 6 -0.000000680 0.000000111 -0.000000237 15 6 -0.000000885 0.000000551 -0.000000108 16 6 -0.000001171 0.000001064 0.000000362 17 6 -0.000001202 0.000001297 0.000000665 18 6 -0.000000725 0.000001456 0.000000834 19 6 -0.000000175 0.000000680 0.000000689 20 6 -0.000000203 0.000000399 0.000000336 21 6 -0.000000021 -0.000000138 -0.000000209 22 6 0.000000032 -0.000000076 -0.000000092 23 6 -0.000000037 -0.000000390 -0.000000140 24 6 0.000000588 -0.000000221 0.000000164 25 6 0.000001207 -0.000000260 0.000000287 26 6 0.000001197 -0.000000478 0.000000317 27 6 0.000001782 -0.000000265 0.000000417 28 6 0.000002372 -0.000000377 0.000000714 29 6 0.000002367 -0.000000466 0.000000860 30 6 0.000001796 -0.000000159 0.000000553 31 6 0.000003083 -0.000000601 0.000000547 32 1 -0.000001845 -0.000000085 -0.000000836 33 1 -0.000002100 -0.000000385 -0.000001198 34 1 -0.000001695 0.000000968 0.000000065 35 1 -0.000000769 0.000001743 0.000001132 36 1 0.000000421 -0.000000184 0.000000069 37 1 -0.000000193 -0.000000389 -0.000000210 38 1 0.000000794 -0.000000488 -0.000000072 39 1 0.000001823 -0.000000539 0.000000260 40 1 0.000002868 -0.000000344 0.000000882 41 1 0.000001821 -0.000000219 0.000000535 42 1 -0.000000233 -0.000000741 -0.000000672 43 1 -0.000000744 -0.000000884 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003480 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000053 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 DE= -1.50D-11 DEPred=-1.08D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00315 0.00542 0.00621 0.01042 Eigenvalues --- 0.01173 0.01309 0.01498 0.01609 0.01840 Eigenvalues --- 0.01864 0.01874 0.01925 0.02077 0.02118 Eigenvalues --- 0.02123 0.02167 0.02182 0.02187 0.02194 Eigenvalues --- 0.02226 0.02229 0.02254 0.02256 0.02260 Eigenvalues --- 0.02292 0.02372 0.02476 0.02491 0.02510 Eigenvalues --- 0.02627 0.03584 0.04674 0.05270 0.05531 Eigenvalues --- 0.05922 0.06244 0.06510 0.07276 0.07446 Eigenvalues --- 0.07917 0.08241 0.09266 0.11961 0.12846 Eigenvalues --- 0.14875 0.15522 0.15898 0.15940 0.15980 Eigenvalues --- 0.16006 0.16006 0.16017 0.16026 0.16116 Eigenvalues --- 0.16162 0.16608 0.19787 0.21880 0.22032 Eigenvalues --- 0.22896 0.23137 0.23396 0.23660 0.23673 Eigenvalues --- 0.23932 0.24214 0.24757 0.24928 0.25032 Eigenvalues --- 0.25068 0.25498 0.25830 0.25946 0.26562 Eigenvalues --- 0.28067 0.29153 0.33273 0.33623 0.34652 Eigenvalues --- 0.34921 0.35421 0.35471 0.35786 0.35867 Eigenvalues --- 0.35874 0.35896 0.35946 0.36083 0.36183 Eigenvalues --- 0.36379 0.36455 0.36872 0.38520 0.40585 Eigenvalues --- 0.41003 0.41306 0.42056 0.42361 0.42964 Eigenvalues --- 0.44146 0.45138 0.45532 0.46225 0.46461 Eigenvalues --- 0.46948 0.47223 0.47410 0.48108 0.49641 Eigenvalues --- 0.50352 0.51988 0.52374 0.52582 0.53252 Eigenvalues --- 0.54273 0.55030 0.55838 0.56406 0.57367 Eigenvalues --- 0.60719 0.67200 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.03286298D-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= 8.42366764D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 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2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13511 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22630 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 0.00000 0.00000 0.00001 0.00001 -3.13003 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D79 -3.08054 0.00000 0.00000 0.00006 0.00006 -3.08047 D80 0.06187 0.00000 0.00000 0.00006 0.00006 0.06194 D81 0.07225 0.00000 0.00000 0.00007 0.00007 0.07232 D82 -3.06852 0.00000 0.00000 0.00007 0.00007 -3.06846 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13395 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.889868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234360 5.337684 7.762967 2 9 0 -0.207794 7.359492 1.446852 3 9 0 3.021775 10.099787 4.842652 4 8 0 2.777973 5.894570 5.090829 5 1 0 1.833335 5.707153 5.031700 6 7 0 4.858075 6.236894 1.509922 7 7 0 4.811958 8.239417 2.552741 8 7 0 4.709557 7.232467 3.448188 9 7 0 1.913362 7.710855 8.767356 10 7 0 -0.152249 9.184173 15.913789 11 6 0 4.902512 7.589899 1.410666 12 6 0 4.726625 6.050738 2.807211 13 6 0 4.458338 7.509232 4.837492 14 6 0 2.967647 7.287501 5.177276 15 6 0 2.070911 8.054745 4.158663 16 6 0 1.280507 7.344803 3.255828 17 6 0 0.549350 8.051964 2.318908 18 6 0 0.526684 9.444776 2.298545 19 6 0 1.345517 10.136902 3.167227 20 6 0 2.114441 9.440429 4.052145 21 6 0 2.615256 7.815122 6.503890 22 6 0 2.246360 7.099552 7.624129 23 6 0 1.783824 5.497918 9.376049 24 6 0 1.659215 6.840550 9.749081 25 6 0 1.273353 7.321748 11.081137 26 6 0 1.071575 6.440564 12.146446 27 6 0 0.704772 6.915514 13.391603 28 6 0 0.535427 8.288951 13.586162 29 6 0 0.737045 9.179095 12.527177 30 6 0 1.103277 8.694027 11.286630 31 6 0 0.155965 8.783327 14.871029 32 1 0 5.010978 8.109731 0.473435 33 1 0 4.644183 5.110446 3.323690 34 1 0 1.264697 6.266248 3.222194 35 1 0 -0.175241 9.935801 1.631997 36 1 0 2.629794 8.888793 6.625505 37 1 0 1.621415 4.624662 9.985575 38 1 0 1.203620 5.376461 12.014814 39 1 0 0.550405 6.231397 14.212774 40 1 0 0.605353 10.239807 12.682280 41 1 0 1.260901 9.371709 10.461001 42 1 0 4.739398 8.538909 5.022771 43 1 0 5.050546 6.842189 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067188 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219583 0.000000 5 H 2.785166 4.443824 4.554488 0.964864 0.000000 6 N 6.840543 5.189145 5.422272 4.155346 4.672536 7 N 6.496963 5.214899 3.451004 4.009650 4.629232 8 N 5.322980 5.310538 3.607584 2.866924 3.620323 9 N 2.596878 7.629715 4.726402 4.190859 4.239853 10 N 9.323480 14.581661 11.553478 11.685211 11.595347 11 C 7.248671 5.115625 4.649219 4.575085 5.106511 12 C 5.592795 5.283172 4.841935 3.006085 3.665723 13 C 4.268501 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516652 3.609681 2.356730 2.456670 2.515914 16 C 5.025203 2.342573 3.624908 2.777195 2.478152 17 C 6.312239 1.346576 4.083595 4.159888 3.808674 18 C 7.045869 2.369229 3.623120 5.046694 4.811164 19 C 6.703981 3.617523 2.370289 4.873352 4.830828 20 C 5.533271 4.063327 1.372191 3.753965 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687429 22 C 1.767370 6.652007 4.164047 2.855206 2.971540 23 C 1.682465 8.384758 6.577340 4.416874 4.349666 24 C 2.556178 8.525376 6.045844 4.883217 4.854749 25 C 3.983754 9.747547 7.049338 6.339125 6.286190 26 C 4.667259 10.814922 8.398726 7.279536 7.192898 27 C 6.042411 11.987784 9.412367 8.616457 8.521841 28 C 6.745810 12.197505 9.268766 9.106743 9.029345 29 C 6.300483 11.268420 8.069671 8.381692 8.332971 30 C 4.996057 10.016044 6.868890 7.002108 6.969832 31 C 8.168030 13.504375 10.512576 10.529584 10.444559 32 H 8.278353 5.361528 5.196856 5.586912 6.053724 33 H 5.056290 5.667664 5.461958 2.687075 3.342787 34 H 4.735093 2.552499 4.517658 2.433095 1.977435 35 H 8.033533 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099928 2.190598 3.367872 3.646559 37 H 2.413315 9.150689 7.641182 5.187372 5.075192 38 H 4.375172 10.844645 8.778120 7.119592 7.019244 39 H 6.725655 12.838077 10.434140 9.396030 9.285088 40 H 7.133310 11.627221 8.204783 9.012852 8.976874 41 H 4.949784 9.352057 5.932673 6.575010 6.575254 42 H 4.902217 6.217148 2.327877 3.293076 4.057600 43 H 3.936366 6.635400 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532585 14.284730 13.521743 7.583464 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441272 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113930 14 C 4.257578 3.346015 2.455000 3.765557 11.340363 15 C 4.253080 3.182205 2.853658 4.624190 12.016698 16 C 4.132147 3.710231 3.436278 5.559806 12.870899 17 C 4.744897 4.273131 4.387957 6.599952 13.659976 18 C 5.447327 4.458820 4.869539 6.839216 13.634653 19 C 5.504070 3.999282 4.453251 6.129404 12.869570 20 C 4.924739 3.311682 3.460416 5.026437 12.078996 21 C 5.697434 4.540607 3.750053 2.372089 9.903514 22 C 6.704383 5.796599 4.850102 1.338487 8.877919 23 C 8.477797 7.952543 6.834333 2.298777 7.751058 24 C 8.858941 7.980221 7.011379 1.336340 6.839415 25 C 10.277903 9.278868 8.371223 2.431995 5.371731 26 C 11.292241 10.453015 9.461592 3.706817 4.818507 27 C 12.604951 11.666303 10.724284 4.845298 3.498960 28 C 12.989680 11.833324 11.014447 5.045175 2.586922 29 C 12.125153 10.815604 10.099419 4.204248 3.501430 30 C 10.757325 9.499569 8.751148 2.823049 4.819459 31 C 14.391432 13.180073 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316185 33 H 2.145784 3.226914 2.126676 6.622161 14.075213 34 H 3.980590 4.113955 3.584929 5.766843 13.099566 35 H 6.247486 5.347677 5.870929 7.760541 14.301575 36 H 6.177944 4.665933 4.142967 2.547222 9.700476 37 H 9.214768 8.859630 7.686007 3.330747 7.686270 38 H 11.155632 10.523661 9.440521 4.061910 5.615965 39 H 13.413369 12.575744 11.583479 5.805085 3.479377 40 H 12.606766 11.149199 10.543104 4.840776 3.482955 41 H 10.143398 8.742578 8.102415 2.460198 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956540 43 H 4.001486 3.235006 2.078149 4.640111 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973101 3.591001 2.541299 1.558964 0.000000 16 C 4.072298 3.708314 3.553493 2.557672 1.394227 17 C 4.470842 4.657572 4.681668 3.821365 2.387438 18 C 4.834952 5.423812 5.064631 4.347324 2.788703 19 C 4.714333 5.315848 4.402737 3.845866 2.417544 20 C 4.263239 4.456834 3.136900 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581344 2.557864 3.598976 23 C 8.806243 7.219094 5.638874 4.715266 5.817293 24 C 8.978288 7.630358 5.692620 4.776312 5.735550 25 C 10.332507 9.055297 7.011589 6.142262 7.006713 26 C 11.456615 10.036567 8.126071 7.271982 8.210294 27 C 12.712932 11.355725 9.360265 8.528432 9.402731 28 C 12.953872 11.779709 9.619585 8.810674 9.554596 29 C 11.977206 10.962715 8.704465 7.910421 8.548414 30 C 10.638982 9.592507 7.365566 6.540520 7.221697 31 C 14.322546 13.186875 10.991159 10.203524 10.906540 32 H 1.077216 3.125191 4.439708 5.193976 4.714650 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274036 3.493366 3.788607 2.786636 2.173863 35 H 5.597840 6.364208 6.134614 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185326 2.663324 37 H 9.648175 7.950153 6.547643 5.658869 6.776461 38 H 11.446792 9.881607 8.164303 7.315449 8.345328 39 H 13.589713 12.147441 10.237221 9.412685 10.330618 40 H 12.350581 11.491309 9.156540 8.403668 8.920448 41 H 9.916891 9.034412 6.731736 5.930822 6.489219 42 H 3.738251 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794260 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480522 5.650868 6.067883 5.468180 4.272724 23 C 6.412598 7.605940 8.200558 7.762844 6.632997 24 C 6.523804 7.609652 7.973400 7.367845 6.278668 25 C 7.825346 8.822361 9.066349 8.400016 7.389382 26 C 8.938926 9.972454 10.310352 9.714131 8.695083 27 C 10.161185 11.131947 11.379140 10.738983 9.776903 28 C 10.400114 11.269755 11.346644 10.612511 9.732249 29 C 9.466673 10.272021 10.234245 9.428483 8.590208 30 C 8.145281 9.007726 9.037797 8.250168 7.342843 31 C 11.757841 12.579562 12.595328 11.841713 11.014338 32 H 4.716274 4.828585 5.022177 4.980115 4.792479 33 H 4.038722 5.140990 6.065570 6.014228 5.067445 34 H 1.079196 2.125190 3.391288 3.871888 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855441 4.843013 3.894461 2.681803 37 H 7.266697 8.466021 9.139058 8.772159 7.657694 38 H 8.977757 10.079533 10.555345 10.047971 8.986074 39 H 11.037544 12.032394 12.339985 11.742626 10.769515 40 H 9.884072 10.591944 10.414424 9.544353 8.797476 41 H 7.484868 8.278992 8.195737 7.334290 6.465808 42 H 4.063484 5.010439 5.097937 4.185099 2.940280 43 H 4.396269 5.620946 6.102284 5.462809 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418345 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598197 2.548384 1.467929 0.000000 26 C 6.009226 4.718658 3.011807 2.500534 1.397170 27 C 7.204153 5.972781 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203212 4.252524 2.784810 29 C 6.455082 5.535559 4.957461 3.746600 2.414207 30 C 5.092461 4.154865 3.785310 2.471538 1.397963 31 C 8.774653 7.728027 6.605955 5.680536 4.212843 32 H 6.495589 7.732788 9.823066 9.943980 11.274489 33 H 4.641712 5.310355 6.705433 7.293075 8.742445 34 H 3.872022 4.586403 6.223323 6.563972 7.929511 35 H 6.001625 7.057911 9.138002 8.878787 9.910497 36 H 1.080635 2.084624 4.447380 3.859281 4.914084 37 H 4.825856 3.477365 1.077254 2.228793 2.931839 38 H 6.189512 4.830576 2.704528 2.735812 2.158879 39 H 8.136257 6.858585 5.045119 4.639513 3.393916 40 H 6.934790 6.175678 5.899616 4.611858 3.394842 41 H 4.462730 3.765856 4.056701 2.659370 2.141743 42 H 2.688785 3.879955 6.077341 5.891515 7.085108 43 H 2.822327 3.551087 5.273393 5.467315 6.788721 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445120 1.428034 2.447024 3.708542 32 H 12.432386 13.669259 13.856634 12.833657 11.512460 33 H 9.611127 10.960844 11.502309 10.794619 9.422764 34 H 8.928044 10.205486 10.584659 9.764518 8.423497 35 H 11.150106 12.173121 12.087979 10.959462 9.817767 36 H 6.237200 7.306136 7.293623 6.204556 4.908592 37 H 2.875620 4.205861 5.250773 5.290058 4.303596 38 H 1.080314 2.124402 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386471 3.864014 3.386047 2.140236 1.079705 42 H 8.282676 9.431382 9.542931 8.529055 7.244403 43 H 7.790573 9.043822 9.407599 8.602490 7.276810 31 32 33 34 35 31 C 0.000000 32 H 15.209063 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969141 4.998873 3.573109 0.000000 35 H 13.293226 5.619045 7.026573 4.250620 0.000000 36 H 8.609275 6.642661 5.407000 4.508189 5.822334 37 H 6.581010 10.682493 7.331700 6.968887 10.060738 38 H 4.567524 12.456732 9.351143 8.837738 11.423298 39 H 2.664813 14.566890 11.687074 11.013822 13.134881 40 H 2.667190 13.153048 11.410771 10.281884 11.081990 41 H 4.584258 10.742771 8.974752 7.876816 8.962812 42 H 10.865347 4.577599 3.827571 4.525551 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589014 2.203988 0.000000 39 H 8.303750 4.647351 2.447168 0.000000 40 H 6.527490 6.311455 4.945258 4.291012 0.000000 41 H 4.100988 4.784398 4.287147 4.943902 2.473342 42 H 2.672378 7.047877 8.449347 10.359943 8.868566 43 H 3.377196 6.095168 7.739761 9.860199 9.135376 41 42 43 41 H 0.000000 42 H 6.509058 0.000000 43 H 6.764844 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064894644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712833646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000057 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3309 2635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000672 -0.000000187 -0.000000152 2 9 -0.000001824 0.000001742 0.000000708 3 9 0.000000345 0.000000001 0.000000187 4 8 -0.000001194 -0.000000051 -0.000000505 5 1 -0.000001362 0.000000437 -0.000000183 6 7 -0.000002265 -0.000000119 -0.000001136 7 7 -0.000001074 -0.000000296 -0.000000789 8 7 -0.000001327 -0.000000435 -0.000000853 9 7 0.000000558 -0.000000300 0.000000396 10 7 0.000003502 -0.000000538 0.000000988 11 6 -0.000001771 -0.000000217 -0.000000931 12 6 -0.000001833 -0.000000387 -0.000001023 13 6 -0.000000709 -0.000000578 -0.000000692 14 6 -0.000000728 0.000000004 -0.000000375 15 6 -0.000000387 0.000000216 0.000000390 16 6 -0.000001357 0.000000754 0.000000084 17 6 -0.000001404 0.000001503 0.000000479 18 6 -0.000000805 0.000001255 0.000000803 19 6 -0.000000296 0.000001193 0.000000597 20 6 -0.000000116 0.000000622 0.000000296 21 6 -0.000000028 -0.000000075 -0.000000101 22 6 0.000000021 -0.000000303 0.000000007 23 6 0.000000016 -0.000000064 -0.000000338 24 6 0.000000637 -0.000000308 -0.000000026 25 6 0.000001247 -0.000000374 0.000000148 26 6 0.000001261 -0.000000384 -0.000000038 27 6 0.000001815 -0.000000725 0.000000283 28 6 0.000002427 -0.000000473 0.000000582 29 6 0.000002473 -0.000000158 0.000000528 30 6 0.000001877 -0.000000429 0.000000421 31 6 0.000002886 -0.000000352 0.000001145 32 1 -0.000001858 -0.000000087 -0.000000815 33 1 -0.000002104 -0.000000400 -0.000001168 34 1 -0.000001687 0.000000869 0.000000105 35 1 -0.000000750 0.000001730 0.000001130 36 1 0.000000381 -0.000000044 0.000000067 37 1 -0.000000124 -0.000000123 -0.000000422 38 1 0.000000726 -0.000000357 -0.000000019 39 1 0.000001773 -0.000000547 0.000000334 40 1 0.000002876 -0.000000263 0.000000947 41 1 0.000001837 -0.000000212 0.000000621 42 1 -0.000000220 -0.000000643 -0.000000666 43 1 -0.000000762 -0.000000896 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000077 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 7.05D-11 DEPred=-8.89D-12 R=-7.93D+00 Trust test=-7.93D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00114 0.00353 0.00518 0.00614 0.01021 Eigenvalues --- 0.01168 0.01295 0.01500 0.01608 0.01840 Eigenvalues --- 0.01865 0.01874 0.01922 0.02079 0.02118 Eigenvalues --- 0.02123 0.02168 0.02182 0.02187 0.02194 Eigenvalues --- 0.02225 0.02230 0.02254 0.02259 0.02276 Eigenvalues --- 0.02293 0.02377 0.02476 0.02493 0.02510 Eigenvalues --- 0.02626 0.03593 0.04662 0.05255 0.05543 Eigenvalues --- 0.05875 0.06204 0.06438 0.07383 0.07430 Eigenvalues --- 0.07927 0.08239 0.09242 0.11987 0.12848 Eigenvalues --- 0.14971 0.15547 0.15860 0.15937 0.15982 Eigenvalues --- 0.16004 0.16007 0.16018 0.16027 0.16116 Eigenvalues --- 0.16147 0.16617 0.19853 0.22010 0.22077 Eigenvalues --- 0.22827 0.23092 0.23389 0.23659 0.23695 Eigenvalues --- 0.23932 0.24229 0.24743 0.24916 0.25030 Eigenvalues --- 0.25066 0.25529 0.25834 0.25981 0.26550 Eigenvalues --- 0.28088 0.29236 0.33256 0.33603 0.34758 Eigenvalues --- 0.34917 0.35424 0.35474 0.35807 0.35861 Eigenvalues --- 0.35875 0.35900 0.35953 0.36084 0.36216 Eigenvalues --- 0.36380 0.36468 0.36810 0.38303 0.40652 Eigenvalues --- 0.41031 0.41372 0.42070 0.42386 0.42967 Eigenvalues --- 0.44005 0.45120 0.45449 0.46226 0.46471 Eigenvalues --- 0.46948 0.47232 0.47415 0.48164 0.49652 Eigenvalues --- 0.50341 0.52035 0.52382 0.52579 0.53215 Eigenvalues --- 0.54233 0.54959 0.55817 0.56548 0.57272 Eigenvalues --- 0.60556 0.66534 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.91671158D-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: 0.28124 0.71876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 0.00000 -0.00000 3.33985 R2 3.17940 -0.00000 -0.00000 0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 -0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 -0.00000 0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 0.00000 2.48871 R11 2.54070 0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 -0.00000 0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 0.00000 2.03938 R27 2.63266 0.00000 -0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R31 2.60690 0.00000 -0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R33 2.64382 -0.00000 -0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 -0.00000 0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 -0.00000 0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 -0.00000 0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 -0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R46 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 -0.00000 0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 -0.00000 0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 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0.00000 3.13486 D77 -3.13003 -0.00000 -0.00000 0.00000 -0.00000 -3.13004 D78 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D79 -3.08047 -0.00000 -0.00005 -0.00000 -0.00005 -3.08052 D80 0.06194 -0.00000 -0.00004 -0.00000 -0.00004 0.06189 D81 0.07232 -0.00000 -0.00005 -0.00000 -0.00005 0.07227 D82 -3.06846 -0.00000 -0.00005 -0.00000 -0.00005 -3.06850 D83 -3.13836 0.00000 0.00000 -0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 -0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 -0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 -0.00000 0.00000 3.13565 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 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 0.000028 0.000004 NO Predicted change in Energy=-2.348682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234374 5.337685 7.762970 2 9 0 -0.207794 7.359470 1.446852 3 9 0 3.021757 10.099789 4.842649 4 8 0 2.777983 5.894570 5.090831 5 1 0 1.833346 5.707148 5.031703 6 7 0 4.858081 6.236904 1.509923 7 7 0 4.811952 8.239428 2.552740 8 7 0 4.709557 7.232478 3.448188 9 7 0 1.913362 7.710855 8.767356 10 7 0 -0.152250 9.184175 15.913788 11 6 0 4.902509 7.589910 1.410666 12 6 0 4.726634 6.050749 2.807212 13 6 0 4.458337 7.509243 4.837492 14 6 0 2.967647 7.287503 5.177276 15 6 0 2.070908 8.054740 4.158662 16 6 0 1.280507 7.344792 3.255828 17 6 0 0.549345 8.051948 2.318907 18 6 0 0.526670 9.444759 2.298543 19 6 0 1.345499 10.136891 3.167224 20 6 0 2.114428 9.440424 4.052143 21 6 0 2.615254 7.815123 6.503890 22 6 0 2.246363 7.099552 7.624130 23 6 0 1.783836 5.497918 9.376051 24 6 0 1.659219 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071528 6.440560 12.146434 27 6 0 0.704724 6.915511 13.391590 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737094 9.179099 12.527189 30 6 0 1.103326 8.694030 11.286643 31 6 0 0.155965 8.783328 14.871028 32 1 0 5.010971 8.109741 0.473433 33 1 0 4.644198 5.110456 3.323693 34 1 0 1.264704 6.266236 3.222195 35 1 0 -0.175258 9.935779 1.631995 36 1 0 2.629785 8.888795 6.625503 37 1 0 1.621435 4.624661 9.985578 38 1 0 1.203532 5.376453 12.014792 39 1 0 0.550318 6.231391 14.212751 40 1 0 0.605440 10.239815 12.682301 41 1 0 1.260988 9.371716 10.461023 42 1 0 4.739391 8.538922 5.022769 43 1 0 5.050550 6.842205 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067188 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219583 0.000000 5 H 2.785165 4.443824 4.554488 0.964864 0.000000 6 N 6.840543 5.189145 5.422272 4.155346 4.672537 7 N 6.496963 5.214899 3.451004 4.009651 4.629233 8 N 5.322981 5.310538 3.607584 2.866924 3.620324 9 N 2.596878 7.629716 4.726402 4.190859 4.239853 10 N 9.323481 14.581663 11.553475 11.685211 11.595348 11 C 7.248671 5.115624 4.649219 4.575085 5.106512 12 C 5.592795 5.283172 4.841935 3.006085 3.665724 13 C 4.268501 5.769892 2.962215 2.344128 3.189960 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516652 3.609681 2.356730 2.456670 2.515914 16 C 5.025203 2.342573 3.624909 2.777195 2.478153 17 C 6.312239 1.346576 4.083595 4.159888 3.808675 18 C 7.045869 2.369229 3.623121 5.046694 4.811164 19 C 6.703981 3.617523 2.370289 4.873352 4.830828 20 C 5.533271 4.063327 1.372191 3.753965 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687429 22 C 1.767370 6.652008 4.164047 2.855206 2.971540 23 C 1.682465 8.384757 6.577339 4.416873 4.349665 24 C 2.556178 8.525376 6.045844 4.883217 4.854749 25 C 3.983754 9.747547 7.049337 6.339125 6.286190 26 C 4.667259 10.814903 8.398727 7.279535 7.192890 27 C 6.042411 11.987767 9.412368 8.616457 8.521834 28 C 6.745810 12.197507 9.268764 9.106743 9.029345 29 C 6.300484 11.268440 8.069666 8.381693 8.332978 30 C 4.996058 10.016066 6.868885 7.002109 6.969840 31 C 8.168031 13.504377 10.512574 10.529585 10.444559 32 H 8.278353 5.361526 5.196856 5.586912 6.053724 33 H 5.056290 5.667664 5.461958 2.687075 3.342788 34 H 4.735093 2.552499 4.517658 2.433095 1.977436 35 H 8.033533 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099928 2.190597 3.367872 3.646559 37 H 2.413314 9.150688 7.641181 5.187371 5.075191 38 H 4.375172 10.844610 8.778125 7.119591 7.019228 39 H 6.725655 12.838048 10.434142 9.396029 9.285076 40 H 7.133311 11.627255 8.204775 9.012853 8.976886 41 H 4.949785 9.352098 5.932665 6.575011 6.575269 42 H 4.902217 6.217148 2.327878 3.293076 4.057600 43 H 3.936366 6.635400 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686297 12.113928 14 C 4.257579 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182204 2.853658 4.624190 12.016698 16 C 4.132147 3.710230 3.436277 5.559807 12.870901 17 C 4.744897 4.273131 4.387957 6.599953 13.659977 18 C 5.447327 4.458820 4.869539 6.839217 13.634652 19 C 5.504070 3.999282 4.453251 6.129405 12.869569 20 C 4.924739 3.311682 3.460416 5.026438 12.078995 21 C 5.697434 4.540607 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371731 26 C 11.292247 10.453022 9.461601 3.706818 4.818507 27 C 12.604956 11.666309 10.724291 4.845298 3.498960 28 C 12.989680 11.833323 11.014446 5.045175 2.586923 29 C 12.125147 10.815595 10.099409 4.204247 3.501430 30 C 10.757318 9.499559 8.751138 2.823047 4.819460 31 C 14.391431 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075212 34 H 3.980590 4.113955 3.584928 5.766844 13.099567 35 H 6.247486 5.347677 5.870929 7.760541 14.301575 36 H 6.177944 4.665933 4.142967 2.547222 9.700474 37 H 9.214767 8.859629 7.686006 3.330747 7.686274 38 H 11.155644 10.523676 9.440538 4.061912 5.615965 39 H 13.413378 12.575755 11.583492 5.805086 3.479377 40 H 12.606756 11.149184 10.543088 4.840774 3.482956 41 H 10.143387 8.742560 8.102396 2.460195 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956538 43 H 4.001487 3.235006 2.078149 4.640110 11.908882 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708314 3.553492 2.557672 1.394227 17 C 4.470841 4.657572 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714333 5.315849 4.402737 3.845866 2.417544 20 C 4.263238 4.456834 3.136900 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581344 2.557864 3.598977 23 C 8.806243 7.219094 5.638874 4.715266 5.817292 24 C 8.978288 7.630359 5.692620 4.776312 5.735550 25 C 10.332507 9.055298 7.011589 6.142262 7.006713 26 C 11.456620 10.036574 8.126081 7.271984 8.210288 27 C 12.712937 11.355732 9.360274 8.528433 9.402726 28 C 12.953871 11.779708 9.619584 8.810673 9.554596 29 C 11.977199 10.962708 8.704454 7.910419 8.548420 30 C 10.638975 9.592499 7.365553 6.540518 7.221704 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193976 4.714649 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274035 3.493366 3.788607 2.786636 2.173863 35 H 5.597840 6.364208 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905814 2.185326 2.663324 37 H 9.648174 7.950152 6.547642 5.658868 6.776460 38 H 11.446804 9.881622 8.164324 7.315452 8.345318 39 H 13.589722 12.147451 10.237236 9.412687 10.330610 40 H 12.350570 11.491297 9.156521 8.403665 8.920458 41 H 9.916878 9.034398 6.731712 5.930819 6.489232 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480523 5.650868 6.067884 5.468180 4.272725 23 C 6.412598 7.605939 8.200557 7.762843 6.632996 24 C 6.523805 7.609652 7.973400 7.367845 6.278668 25 C 7.825347 8.822361 9.066349 8.400015 7.389381 26 C 8.938914 9.972439 10.310337 9.714120 8.695078 27 C 10.161176 11.131933 11.379126 10.738973 9.776898 28 C 10.400115 11.269756 11.346643 10.612510 9.732248 29 C 9.466685 10.272037 10.234259 9.428492 8.590212 30 C 8.145294 9.007744 9.037813 8.250179 7.342848 31 C 11.757842 12.579563 12.595328 11.841712 11.014337 32 H 4.716273 4.828584 5.022176 4.980114 4.792478 33 H 4.038722 5.140991 6.065571 6.014229 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855442 4.843013 3.894461 2.681804 37 H 7.266697 8.466021 9.139057 8.772159 7.657693 38 H 8.977736 10.079505 10.555319 10.047954 8.986066 39 H 11.037527 12.032371 12.339962 11.742611 10.769508 40 H 9.884092 10.591971 10.414449 9.544368 8.797483 41 H 7.484894 8.279026 8.195769 7.334312 6.465819 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396268 5.620946 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418345 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455079 5.535558 4.957463 3.746600 2.414207 30 C 5.092458 4.154864 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605956 5.680537 4.212843 32 H 6.495589 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310355 6.705434 7.293075 8.742445 34 H 3.872022 4.586404 6.223323 6.563972 7.929512 35 H 6.001625 7.057911 9.138001 8.878786 9.910496 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704526 2.735813 2.158879 39 H 8.136259 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899618 4.611858 3.394842 41 H 4.462725 3.765854 4.056703 2.659370 2.141743 42 H 2.688784 3.879955 6.077341 5.891516 7.085107 43 H 2.822327 3.551086 5.273393 5.467315 6.788721 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445120 1.428034 2.447024 3.708542 32 H 12.432391 13.669263 13.856633 12.833650 11.512453 33 H 9.611135 10.960851 11.502309 10.794613 9.422757 34 H 8.928032 10.205476 10.584660 9.764531 8.423511 35 H 11.150088 12.173104 12.087978 10.959480 9.817787 36 H 6.237203 7.306137 7.293622 6.204551 4.908587 37 H 2.875620 4.205862 5.250776 5.290062 4.303600 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282689 9.431393 9.542929 8.529040 7.244386 43 H 7.790589 9.043835 9.407598 8.602474 7.276792 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998872 3.573109 0.000000 35 H 13.293225 5.619044 7.026574 4.250620 0.000000 36 H 8.609273 6.642661 5.407001 4.508189 5.822334 37 H 6.581014 10.682492 7.331699 6.968886 10.060737 38 H 4.567524 12.456742 9.351158 8.837716 11.423265 39 H 2.664813 14.566897 11.687085 11.013804 13.134854 40 H 2.667191 13.153037 11.410760 10.281905 11.082021 41 H 4.584258 10.742760 8.974738 7.876842 8.962851 42 H 10.865345 4.577599 3.827571 4.525552 6.132074 43 H 10.783303 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589020 2.203984 0.000000 39 H 8.303753 4.647351 2.447168 0.000000 40 H 6.527483 6.311460 4.945258 4.291012 0.000000 41 H 4.100979 4.784402 4.287147 4.943902 2.473342 42 H 2.672378 7.047876 8.449372 10.359961 8.868541 43 H 3.377196 6.095166 7.739793 9.860222 9.135349 41 42 43 41 H 0.000000 42 H 6.509027 0.000000 43 H 6.764810 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): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064868607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712807608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000040 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2008 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2151 1817. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000627 -0.000000193 -0.000000269 2 9 -0.000001812 0.000001791 0.000000742 3 9 0.000000321 0.000000005 0.000000143 4 8 -0.000001191 0.000000026 -0.000000479 5 1 -0.000001359 0.000000441 -0.000000195 6 7 -0.000002248 -0.000000153 -0.000001054 7 7 -0.000001128 -0.000000262 -0.000000775 8 7 -0.000001253 -0.000000438 -0.000000825 9 7 0.000000588 -0.000000277 0.000000307 10 7 0.000003491 -0.000000538 0.000000978 11 6 -0.000001758 -0.000000248 -0.000000878 12 6 -0.000001899 -0.000000382 -0.000001125 13 6 -0.000000677 -0.000000571 -0.000000746 14 6 -0.000000649 -0.000000125 -0.000000354 15 6 -0.000000585 0.000000400 0.000000229 16 6 -0.000001353 0.000000835 0.000000128 17 6 -0.000001332 0.000001361 0.000000539 18 6 -0.000000776 0.000001277 0.000000794 19 6 -0.000000233 0.000001085 0.000000647 20 6 -0.000000143 0.000000562 0.000000327 21 6 -0.000000043 -0.000000083 -0.000000087 22 6 0.000000018 -0.000000218 -0.000000048 23 6 -0.000000032 -0.000000110 -0.000000228 24 6 0.000000636 -0.000000303 -0.000000048 25 6 0.000001247 -0.000000365 0.000000192 26 6 0.000001247 -0.000000371 0.000000063 27 6 0.000001828 -0.000000598 0.000000303 28 6 0.000002412 -0.000000452 0.000000586 29 6 0.000002431 -0.000000266 0.000000603 30 6 0.000001840 -0.000000364 0.000000481 31 6 0.000002946 -0.000000411 0.000001019 32 1 -0.000001854 -0.000000081 -0.000000812 33 1 -0.000002103 -0.000000397 -0.000001175 34 1 -0.000001683 0.000000907 0.000000084 35 1 -0.000000772 0.000001751 0.000001114 36 1 0.000000407 -0.000000070 0.000000055 37 1 -0.000000143 -0.000000182 -0.000000374 38 1 0.000000757 -0.000000395 -0.000000029 39 1 0.000001790 -0.000000538 0.000000326 40 1 0.000002864 -0.000000285 0.000000936 41 1 0.000001822 -0.000000214 0.000000593 42 1 -0.000000230 -0.000000654 -0.000000663 43 1 -0.000000761 -0.000000896 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000041 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 DE= -7.73D-12 DEPred=-2.35D-11 R= 3.29D-01 Trust test= 3.29D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00349 0.00541 0.00629 0.01039 Eigenvalues --- 0.01176 0.01299 0.01494 0.01610 0.01840 Eigenvalues --- 0.01871 0.01875 0.01917 0.02079 0.02118 Eigenvalues --- 0.02123 0.02181 0.02186 0.02187 0.02193 Eigenvalues --- 0.02225 0.02231 0.02254 0.02259 0.02266 Eigenvalues --- 0.02292 0.02378 0.02476 0.02493 0.02510 Eigenvalues --- 0.02629 0.03595 0.04685 0.05272 0.05531 Eigenvalues --- 0.05887 0.06242 0.06473 0.07345 0.07461 Eigenvalues --- 0.07925 0.08238 0.09251 0.11980 0.12843 Eigenvalues --- 0.14805 0.15541 0.15907 0.15938 0.15983 Eigenvalues --- 0.16004 0.16006 0.16020 0.16028 0.16119 Eigenvalues --- 0.16163 0.16601 0.19820 0.21952 0.22040 Eigenvalues --- 0.22890 0.23117 0.23368 0.23658 0.23684 Eigenvalues --- 0.23932 0.24225 0.24759 0.24924 0.25028 Eigenvalues --- 0.25060 0.25516 0.25836 0.25984 0.26576 Eigenvalues --- 0.28096 0.29236 0.33279 0.33424 0.34832 Eigenvalues --- 0.34926 0.35424 0.35471 0.35810 0.35861 Eigenvalues --- 0.35875 0.35899 0.35956 0.36093 0.36257 Eigenvalues --- 0.36373 0.36468 0.36875 0.38585 0.40661 Eigenvalues --- 0.41004 0.41359 0.42063 0.42412 0.42969 Eigenvalues --- 0.44056 0.45113 0.45413 0.46227 0.46447 Eigenvalues --- 0.46945 0.47226 0.47412 0.48144 0.49670 Eigenvalues --- 0.50344 0.52032 0.52503 0.52569 0.53264 Eigenvalues --- 0.54306 0.55005 0.55822 0.56464 0.57210 Eigenvalues --- 0.60618 0.66762 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.55743337D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.90572485D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 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2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 -0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 -0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 -0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30058 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 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0.06187 D81 0.07227 -0.00000 0.00000 -0.00002 -0.00002 0.07225 D82 -3.06850 -0.00000 0.00000 -0.00002 -0.00002 -3.06853 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.786972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234380 5.337686 7.762971 2 9 0 -0.207795 7.359457 1.446855 3 9 0 3.021750 10.099790 4.842648 4 8 0 2.777990 5.894571 5.090832 5 1 0 1.833354 5.707145 5.031704 6 7 0 4.858083 6.236908 1.509923 7 7 0 4.811948 8.239433 2.552737 8 7 0 4.709558 7.232484 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152252 9.184175 15.913787 11 6 0 4.902506 7.589914 1.410664 12 6 0 4.726639 6.050754 2.807212 13 6 0 4.458339 7.509249 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280508 7.344786 3.255829 17 6 0 0.549342 8.051939 2.318909 18 6 0 0.526662 9.444750 2.298544 19 6 0 1.345489 10.136886 3.167225 20 6 0 2.114422 9.440422 4.052143 21 6 0 2.615255 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783840 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071502 6.440558 12.146427 27 6 0 0.704698 6.915509 13.391583 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737120 9.179102 12.527195 30 6 0 1.103352 8.694033 11.286649 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010964 8.109745 0.473431 33 1 0 4.644208 5.110462 3.323694 34 1 0 1.264708 6.266230 3.222197 35 1 0 -0.175269 9.935767 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621443 4.624661 9.985578 38 1 0 1.203485 5.376449 12.014780 39 1 0 0.550272 6.231387 14.212739 40 1 0 0.605485 10.239819 12.682312 41 1 0 1.261034 9.371720 10.461034 42 1 0 4.739389 8.538929 5.022767 43 1 0 5.050554 6.842213 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443824 4.554487 0.964864 0.000000 6 N 6.840543 5.189144 5.422272 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595348 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268502 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971540 23 C 1.682465 8.384753 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286189 26 C 4.667258 10.814889 8.398728 7.279534 7.192885 27 C 6.042411 11.987755 9.412368 8.616456 8.521830 28 C 6.745811 12.197504 9.268763 9.106743 9.029345 29 C 6.300484 11.268447 8.069663 8.381693 8.332982 30 C 4.996058 10.016074 6.868883 7.002109 6.969844 31 C 8.168031 13.504374 10.512573 10.529585 10.444559 32 H 8.278353 5.361524 5.196856 5.586910 6.053722 33 H 5.056291 5.667666 5.461959 2.687075 3.342788 34 H 4.735091 2.552499 4.517659 2.433095 1.977435 35 H 8.033530 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150684 7.641180 5.187370 5.075189 38 H 4.375172 10.844587 8.778127 7.119590 7.019219 39 H 6.725654 12.838029 10.434143 9.396028 9.285070 40 H 7.133311 11.627270 8.204772 9.012853 8.976892 41 H 4.949786 9.352116 5.932661 6.575012 6.575278 42 H 4.902218 6.217149 2.327878 3.293076 4.057600 43 H 3.936368 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744896 4.273129 4.387957 6.599952 13.659975 18 C 5.447327 4.458820 4.869539 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834334 2.298776 7.751060 24 C 8.858941 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292249 10.453027 9.461606 3.706818 4.818507 27 C 12.604958 11.666313 10.724296 4.845298 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501431 30 C 10.757315 9.499555 8.751133 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142967 2.547222 9.700474 37 H 9.214766 8.859629 7.686006 3.330747 7.686275 38 H 11.155649 10.523685 9.440548 4.061913 5.615965 39 H 13.413382 12.575761 11.583499 5.805087 3.479377 40 H 12.606751 11.149177 10.543081 4.840773 3.482956 41 H 10.143382 8.742552 8.102387 2.460193 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973098 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817290 24 C 8.978288 7.630359 5.692622 4.776313 5.735549 25 C 10.332506 9.055298 7.011590 6.142262 7.006712 26 C 11.456623 10.036578 8.126088 7.271985 8.210284 27 C 12.712940 11.355735 9.360280 8.528433 9.402722 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977196 10.962704 8.704449 7.910418 8.548422 30 C 10.638972 9.592496 7.365547 6.540517 7.221706 31 C 14.322544 13.186875 10.991158 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274033 3.493366 3.788607 2.786636 2.173864 35 H 5.597839 6.364209 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663325 37 H 9.648173 7.950152 6.547643 5.658867 6.776458 38 H 11.446810 9.881630 8.164336 7.315454 8.345312 39 H 13.589726 12.147457 10.237245 9.412688 10.330604 40 H 12.350564 11.491291 9.156512 8.403663 8.920462 41 H 9.916872 9.034391 6.731701 5.930817 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258664 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762841 6.632994 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400013 7.389380 26 C 8.938906 9.972427 10.310326 9.714113 8.695074 27 C 10.161168 11.131923 11.379115 10.738966 9.776894 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466689 10.272043 10.234264 9.428495 8.590213 30 C 8.145300 9.007750 9.037819 8.250182 7.342849 31 C 11.757841 12.579561 12.595325 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266694 8.466017 9.139053 8.772156 7.657692 38 H 8.977722 10.079487 10.555302 10.047943 8.986060 39 H 11.037516 12.032356 12.339947 11.742601 10.769503 40 H 9.884101 10.591983 10.414460 9.544375 8.797486 41 H 7.484905 8.279041 8.195784 7.334321 6.465824 42 H 4.063484 5.010439 5.097938 4.185100 2.940281 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823065 9.943980 11.274488 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586403 6.223321 6.563970 7.929510 35 H 6.001624 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056704 2.659370 2.141743 42 H 2.688785 3.879956 6.077343 5.891517 7.085108 43 H 2.822327 3.551087 5.273395 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432393 13.669264 13.856632 12.833647 11.512450 33 H 9.611140 10.960854 11.502309 10.794610 9.422754 34 H 8.928023 10.205468 10.584659 9.764536 8.423517 35 H 11.150075 12.173092 12.087975 10.959486 9.817794 36 H 6.237204 7.306139 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282698 9.431400 9.542930 8.529034 7.244379 43 H 7.790599 9.043844 9.407599 8.602467 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969141 4.998869 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682491 7.331699 6.968883 10.060733 38 H 4.567524 12.456747 9.351166 8.837702 11.423245 39 H 2.664813 14.566901 11.687091 11.013793 13.134836 40 H 2.667191 13.153032 11.410755 10.281914 11.082035 41 H 4.584259 10.742754 8.974732 7.876854 8.962868 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100974 4.784404 4.287147 4.943902 2.473341 42 H 2.672378 7.047877 8.449387 10.359973 8.868530 43 H 3.377196 6.095168 7.739811 9.860235 9.135337 41 42 43 41 H 0.000000 42 H 6.509012 0.000000 43 H 6.764794 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065538047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713477037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3341 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000606 -0.000000160 -0.000000357 2 9 -0.000001828 0.000001788 0.000000714 3 9 0.000000300 -0.000000013 0.000000104 4 8 -0.000001232 0.000000063 -0.000000457 5 1 -0.000001333 0.000000427 -0.000000198 6 7 -0.000002228 -0.000000182 -0.000001061 7 7 -0.000001146 -0.000000336 -0.000000750 8 7 -0.000001215 -0.000000456 -0.000000844 9 7 0.000000650 -0.000000204 0.000000055 10 7 0.000003494 -0.000000537 0.000000974 11 6 -0.000001758 -0.000000181 -0.000000876 12 6 -0.000001927 -0.000000341 -0.000001071 13 6 -0.000000698 -0.000000555 -0.000000745 14 6 -0.000000663 -0.000000042 -0.000000274 15 6 -0.000000704 0.000000501 0.000000105 16 6 -0.000001243 0.000000925 0.000000264 17 6 -0.000001308 0.000001361 0.000000573 18 6 -0.000000749 0.000001341 0.000000813 19 6 -0.000000205 0.000000957 0.000000660 20 6 -0.000000182 0.000000431 0.000000335 21 6 -0.000000056 -0.000000137 -0.000000107 22 6 0.000000056 -0.000000094 -0.000000138 23 6 -0.000000014 -0.000000250 -0.000000224 24 6 0.000000606 -0.000000267 0.000000048 25 6 0.000001226 -0.000000313 0.000000252 26 6 0.000001219 -0.000000389 0.000000156 27 6 0.000001806 -0.000000479 0.000000364 28 6 0.000002407 -0.000000441 0.000000607 29 6 0.000002410 -0.000000325 0.000000691 30 6 0.000001829 -0.000000302 0.000000520 31 6 0.000002984 -0.000000472 0.000000875 32 1 -0.000001846 -0.000000078 -0.000000829 33 1 -0.000002103 -0.000000394 -0.000001179 34 1 -0.000001685 0.000000936 0.000000078 35 1 -0.000000775 0.000001747 0.000001115 36 1 0.000000418 -0.000000152 0.000000053 37 1 -0.000000174 -0.000000290 -0.000000289 38 1 0.000000769 -0.000000447 -0.000000040 39 1 0.000001796 -0.000000529 0.000000306 40 1 0.000002868 -0.000000312 0.000000927 41 1 0.000001823 -0.000000209 0.000000572 42 1 -0.000000237 -0.000000702 -0.000000671 43 1 -0.000000742 -0.000000887 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003494 RMS 0.000001012 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 0.000000009 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= -4.00D-11 DEPred=-1.79D-12 R= 2.24D+01 Trust test= 2.24D+01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00347 0.00537 0.00622 0.01039 Eigenvalues --- 0.01175 0.01297 0.01500 0.01611 0.01840 Eigenvalues --- 0.01873 0.01875 0.01923 0.02080 0.02118 Eigenvalues --- 0.02123 0.02180 0.02185 0.02186 0.02195 Eigenvalues --- 0.02225 0.02230 0.02254 0.02259 0.02275 Eigenvalues --- 0.02292 0.02381 0.02477 0.02492 0.02510 Eigenvalues --- 0.02632 0.03590 0.04677 0.05269 0.05534 Eigenvalues --- 0.05869 0.06231 0.06465 0.07342 0.07472 Eigenvalues --- 0.07920 0.08239 0.09249 0.11951 0.12841 Eigenvalues --- 0.14844 0.15536 0.15902 0.15940 0.15981 Eigenvalues --- 0.16003 0.16006 0.16020 0.16028 0.16118 Eigenvalues --- 0.16159 0.16605 0.19815 0.21962 0.22041 Eigenvalues --- 0.22899 0.23107 0.23361 0.23662 0.23683 Eigenvalues --- 0.23930 0.24234 0.24760 0.24922 0.25034 Eigenvalues --- 0.25053 0.25523 0.25836 0.26003 0.26578 Eigenvalues --- 0.28118 0.29259 0.33295 0.33566 0.34822 Eigenvalues --- 0.34923 0.35420 0.35470 0.35804 0.35863 Eigenvalues --- 0.35876 0.35899 0.35954 0.36095 0.36253 Eigenvalues --- 0.36374 0.36462 0.36869 0.38543 0.40671 Eigenvalues --- 0.41050 0.41361 0.42052 0.42417 0.42967 Eigenvalues --- 0.44028 0.45121 0.45407 0.46229 0.46472 Eigenvalues --- 0.46940 0.47221 0.47395 0.48134 0.49682 Eigenvalues --- 0.50309 0.52027 0.52419 0.52585 0.53265 Eigenvalues --- 0.54297 0.54968 0.55805 0.56463 0.57182 Eigenvalues --- 0.60626 0.66829 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.54003091D-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= 1.02549449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 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2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 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0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00001 -0.00001 -3.08055 D80 0.06187 -0.00000 0.00000 -0.00001 -0.00001 0.06186 D81 0.07225 -0.00000 0.00000 -0.00001 -0.00001 0.07224 D82 -3.06853 -0.00000 0.00000 -0.00001 -0.00001 -3.06854 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.103025D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234383 5.337686 7.762972 2 9 0 -0.207797 7.359452 1.446857 3 9 0 3.021747 10.099790 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255831 17 6 0 0.549340 8.051935 2.318911 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167225 20 6 0 2.114419 9.440420 4.052143 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783843 5.497919 9.376052 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071491 6.440558 12.146424 27 6 0 0.704686 6.915508 13.391580 28 6 0 0.535426 8.288953 13.586161 29 6 0 0.737131 9.179103 12.527198 30 6 0 1.103364 8.694034 11.286651 31 6 0 0.155963 8.783330 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644212 5.110464 3.323693 34 1 0 1.264710 6.266227 3.222199 35 1 0 -0.175274 9.935762 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621447 4.624661 9.985579 38 1 0 1.203463 5.376448 12.014775 39 1 0 0.550250 6.231386 14.212733 40 1 0 0.605506 10.239822 12.682317 41 1 0 1.261055 9.371722 10.461039 42 1 0 4.739388 8.538932 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323482 14.581658 11.553474 11.685212 11.595348 11 C 7.248671 5.115624 4.649218 4.575084 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025200 2.342573 3.624909 2.777195 2.478152 17 C 6.312235 1.346576 4.083595 4.159888 3.808674 18 C 7.045865 2.369229 3.623120 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971540 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747542 7.049336 6.339125 6.286189 26 C 4.667259 10.814882 8.398729 7.279534 7.192883 27 C 6.042411 11.987748 9.412368 8.616456 8.521828 28 C 6.745811 12.197502 9.268763 9.106743 9.029345 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504372 10.512573 10.529585 10.444559 32 H 8.278353 5.361525 5.196855 5.586911 6.053722 33 H 5.056293 5.667667 5.461958 2.687076 3.342789 34 H 4.735090 2.552499 4.517658 2.433095 1.977435 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844577 8.778129 7.119590 7.019216 39 H 6.725655 12.838020 10.434144 9.396028 9.285067 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352124 5.932659 6.575013 6.575281 42 H 4.902219 6.217149 2.327878 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853658 4.624189 12.016696 16 C 4.132147 3.710230 3.436278 5.559805 12.870898 17 C 4.744897 4.273130 4.387958 6.599951 13.659973 18 C 5.447328 4.458820 4.869540 6.839214 13.634647 19 C 5.504071 3.999282 4.453252 6.129403 12.869565 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757314 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113954 3.584929 5.766843 13.099565 35 H 6.247487 5.347676 5.870930 7.760538 14.301569 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155653 10.523689 9.440553 4.061914 5.615965 39 H 13.413384 12.575764 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078149 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973099 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322544 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663324 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589729 12.147460 10.237250 9.412688 10.330601 40 H 12.350561 11.491289 9.156508 8.403662 8.920463 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310320 9.714109 8.695072 27 C 10.161164 11.131918 11.379110 10.738963 9.776892 28 C 10.400112 11.269752 11.346638 10.612506 9.732246 29 C 9.466691 10.272044 10.234266 9.428495 8.590213 30 C 8.145302 9.007753 9.037821 8.250183 7.342850 31 C 11.757840 12.579559 12.595323 11.841708 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140993 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977716 10.079479 10.555294 10.047938 8.986058 39 H 11.037511 12.032349 12.339940 11.742596 10.769500 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195790 7.334325 6.465826 42 H 4.063485 5.010440 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310357 6.705436 7.293077 8.742447 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878781 9.910490 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512448 33 H 9.611143 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205465 10.584658 9.764537 8.423519 35 H 11.150068 12.173086 12.087973 10.959488 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969140 4.998870 3.573111 0.000000 35 H 13.293220 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351171 8.837695 11.423236 39 H 2.664813 14.566903 11.687095 11.013788 13.134827 40 H 2.667191 13.153029 11.410753 10.281918 11.082040 41 H 4.584259 10.742752 8.974729 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449394 10.359978 8.868524 43 H 3.377195 6.095169 7.739820 9.860242 9.135332 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764787 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065490434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713429432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2474 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2492 1709. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 2 cycles NFock= 2 Conv=0.89D-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 -0.000000646 -0.000000144 -0.000000226 2 9 -0.000001845 0.000001760 0.000000690 3 9 0.000000338 0.000000052 0.000000168 4 8 -0.000001272 0.000000045 -0.000000466 5 1 -0.000001296 0.000000424 -0.000000206 6 7 -0.000002238 -0.000000191 -0.000001067 7 7 -0.000001129 -0.000000334 -0.000000731 8 7 -0.000001252 -0.000000446 -0.000000848 9 7 0.000000658 -0.000000383 0.000000072 10 7 0.000003492 -0.000000537 0.000000978 11 6 -0.000001753 -0.000000202 -0.000000878 12 6 -0.000001911 -0.000000330 -0.000001077 13 6 -0.000000689 -0.000000547 -0.000000735 14 6 -0.000000725 0.000000014 -0.000000156 15 6 -0.000000625 0.000000304 0.000000164 16 6 -0.000001221 0.000000957 0.000000266 17 6 -0.000001335 0.000001223 0.000000572 18 6 -0.000000945 0.000000998 0.000000618 19 6 -0.000000190 0.000001855 0.000000657 20 6 -0.000000027 0.000000053 0.000000473 21 6 -0.000000096 -0.000000190 0.000000015 22 6 0.000000065 -0.000000001 -0.000000141 23 6 0.000000008 -0.000000219 -0.000000333 24 6 0.000000639 -0.000000169 -0.000000092 25 6 0.000001232 -0.000000333 0.000000235 26 6 0.000001232 -0.000000404 0.000000146 27 6 0.000001811 -0.000000448 0.000000364 28 6 0.000002399 -0.000000436 0.000000633 29 6 0.000002399 -0.000000348 0.000000706 30 6 0.000001820 -0.000000294 0.000000512 31 6 0.000003002 -0.000000490 0.000000818 32 1 -0.000001848 -0.000000079 -0.000000828 33 1 -0.000002106 -0.000000389 -0.000001185 34 1 -0.000001692 0.000000947 0.000000073 35 1 -0.000000787 0.000001796 0.000001087 36 1 0.000000420 -0.000000219 0.000000041 37 1 -0.000000157 -0.000000212 -0.000000338 38 1 0.000000780 -0.000000418 -0.000000036 39 1 0.000001814 -0.000000527 0.000000295 40 1 0.000002856 -0.000000319 0.000000915 41 1 0.000001808 -0.000000225 0.000000580 42 1 -0.000000233 -0.000000719 -0.000000681 43 1 -0.000000756 -0.000000875 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003492 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000070 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 Trust test= 0.00D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00322 0.00535 0.00625 0.01047 Eigenvalues --- 0.01183 0.01297 0.01499 0.01613 0.01840 Eigenvalues --- 0.01860 0.01875 0.01921 0.02079 0.02118 Eigenvalues --- 0.02123 0.02170 0.02182 0.02187 0.02192 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02263 Eigenvalues --- 0.02293 0.02379 0.02479 0.02492 0.02511 Eigenvalues --- 0.02636 0.03595 0.04685 0.05280 0.05532 Eigenvalues --- 0.05917 0.06222 0.06482 0.07307 0.07493 Eigenvalues --- 0.07928 0.08242 0.09256 0.12063 0.12834 Eigenvalues --- 0.14827 0.15519 0.15898 0.15945 0.15981 Eigenvalues --- 0.16003 0.16006 0.16019 0.16029 0.16114 Eigenvalues --- 0.16218 0.16590 0.19796 0.21906 0.22037 Eigenvalues --- 0.22955 0.23139 0.23364 0.23654 0.23683 Eigenvalues --- 0.23926 0.24222 0.24777 0.24920 0.25039 Eigenvalues --- 0.25047 0.25527 0.25839 0.26025 0.26618 Eigenvalues --- 0.28140 0.29281 0.33328 0.33563 0.34878 Eigenvalues --- 0.34924 0.35457 0.35470 0.35807 0.35866 Eigenvalues --- 0.35877 0.35899 0.35955 0.36093 0.36264 Eigenvalues --- 0.36368 0.36464 0.36851 0.38611 0.40619 Eigenvalues --- 0.41057 0.41349 0.42060 0.42426 0.42968 Eigenvalues --- 0.44199 0.45171 0.45313 0.46226 0.46479 Eigenvalues --- 0.46932 0.47218 0.47375 0.48161 0.49676 Eigenvalues --- 0.50407 0.52031 0.52423 0.52590 0.53225 Eigenvalues --- 0.54307 0.54989 0.55984 0.56505 0.57293 Eigenvalues --- 0.60667 0.67073 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.72699234D-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= 8.87895443D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52531 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 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-3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 0.00001 0.00001 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08055 0.00000 0.00000 0.00006 0.00006 -3.08049 D80 0.06186 0.00000 0.00000 0.00006 0.00006 0.06192 D81 0.07224 0.00000 0.00000 0.00007 0.00007 0.07230 D82 -3.06854 0.00000 0.00000 0.00006 0.00006 -3.06847 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13395 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.060480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234362 5.337686 7.762967 2 9 0 -0.207788 7.359483 1.446844 3 9 0 3.021762 10.099789 4.842654 4 8 0 2.777974 5.894571 5.090830 5 1 0 1.833337 5.707153 5.031697 6 7 0 4.858079 6.236894 1.509927 7 7 0 4.811956 8.239420 2.552742 8 7 0 4.709556 7.232471 3.448190 9 7 0 1.913359 7.710856 8.767356 10 7 0 -0.152243 9.184170 15.913793 11 6 0 4.902513 7.589899 1.410669 12 6 0 4.726629 6.050741 2.807216 13 6 0 4.458335 7.509238 4.837494 14 6 0 2.967644 7.287503 5.177276 15 6 0 2.070909 8.054744 4.158662 16 6 0 1.280509 7.344799 3.255824 17 6 0 0.549351 8.051958 2.318902 18 6 0 0.526681 9.444769 2.298539 19 6 0 1.345509 10.136901 3.167223 20 6 0 2.114433 9.440428 4.052143 21 6 0 2.615251 7.815124 6.503890 22 6 0 2.246358 7.099554 7.624129 23 6 0 1.783826 5.497920 9.376048 24 6 0 1.659215 6.840552 9.749080 25 6 0 1.273354 7.321749 11.081137 26 6 0 1.071560 6.440563 12.146441 27 6 0 0.704758 6.915511 13.391599 28 6 0 0.535430 8.288949 13.586164 29 6 0 0.737064 9.179096 12.527183 30 6 0 1.103294 8.694028 11.286636 31 6 0 0.155970 8.783325 14.871031 32 1 0 5.010978 8.109730 0.473436 33 1 0 4.644189 5.110449 3.323697 34 1 0 1.264702 6.266243 3.222190 35 1 0 -0.175243 9.935792 1.631988 36 1 0 2.629786 8.888796 6.625504 37 1 0 1.621420 4.624664 9.985575 38 1 0 1.203591 5.376458 12.014805 39 1 0 0.550379 6.231393 14.212766 40 1 0 0.605386 10.239809 12.682291 41 1 0 1.260931 9.371713 10.461010 42 1 0 4.739391 8.538916 5.022771 43 1 0 5.050544 6.842198 5.460681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067190 0.000000 3 F 5.641440 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785169 4.443822 4.554486 0.964864 0.000000 6 N 6.840540 5.189142 5.422277 4.155345 4.672532 7 N 6.496961 5.214895 3.451010 4.009650 4.629230 8 N 5.322978 5.310536 3.607588 2.866923 3.620321 9 N 2.596878 7.629720 4.726398 4.190858 4.239856 10 N 9.323479 14.581672 11.553474 11.685211 11.595352 11 C 7.248669 5.115621 4.649225 4.575084 5.106508 12 C 5.592791 5.283170 4.841939 3.006084 3.665720 13 C 4.268499 5.769891 2.962216 2.344129 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516651 3.609681 2.356730 2.456670 2.515912 16 C 5.025204 2.342573 3.624909 2.777195 2.478150 17 C 6.312240 1.346576 4.083595 4.159888 3.808672 18 C 7.045870 2.369229 3.623121 5.046694 4.811162 19 C 6.703983 3.617525 2.370289 4.873355 4.830829 20 C 5.533271 4.063327 1.372192 3.753966 3.869869 21 C 2.805004 5.809550 2.853883 2.389925 2.687431 22 C 1.767370 6.652010 4.164044 2.855206 2.971543 23 C 1.682464 8.384761 6.577335 4.416871 4.349669 24 C 2.556177 8.525381 6.045840 4.883216 4.854752 25 C 3.983753 9.747553 7.049334 6.339124 6.286193 26 C 4.667257 10.814921 8.398722 7.279533 7.192898 27 C 6.042409 11.987786 9.412363 8.616455 8.521841 28 C 6.745809 12.197515 9.268762 9.106742 9.029349 29 C 6.300483 11.268436 8.069666 8.381692 8.332978 30 C 4.996057 10.016059 6.868885 7.002108 6.969838 31 C 8.168030 13.504386 10.512573 10.529584 10.444563 32 H 8.278351 5.361522 5.196863 5.586910 6.053720 33 H 5.056286 5.667664 5.461961 2.687073 3.342784 34 H 4.735095 2.552499 4.517659 2.433095 1.977434 35 H 8.033534 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190594 3.367872 3.646561 37 H 2.413313 9.150692 7.641177 5.187370 5.075194 38 H 4.375170 10.844637 8.778117 7.119589 7.019240 39 H 6.725653 12.838074 10.434137 9.396028 9.285087 40 H 7.133310 11.627243 8.204778 9.012852 8.976883 41 H 4.949785 9.352079 5.932667 6.575010 6.575263 42 H 4.902217 6.217145 2.327878 3.293076 4.057600 43 H 3.936364 6.635400 3.887134 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969581 6.877694 6.028357 0.000000 10 N 15.532582 14.284730 13.521740 7.583464 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205075 1.344480 6.796598 14.331927 13 C 3.584879 2.424522 1.438707 4.686296 12.113927 14 C 4.257578 3.346015 2.455000 3.765557 11.340363 15 C 4.253080 3.182204 2.853658 4.624191 12.016701 16 C 4.132145 3.710228 3.436275 5.559810 12.870906 17 C 4.744896 4.273128 4.387956 6.599956 13.659985 18 C 5.447328 4.458819 4.869538 6.839220 13.634661 19 C 5.504075 3.999285 4.453254 6.129407 12.869576 20 C 4.924742 3.311685 3.460418 5.026438 12.078999 21 C 5.697434 4.540607 3.750053 2.372088 9.903513 22 C 6.704382 5.796599 4.850100 1.338487 8.877919 23 C 8.477793 7.952541 6.834330 2.298776 7.751058 24 C 8.858938 7.980219 7.011376 1.336339 6.839415 25 C 10.277900 9.278866 8.371220 2.431994 5.371731 26 C 11.292238 10.453015 9.461591 3.706817 4.818507 27 C 12.604948 11.666303 10.724283 4.845298 3.498961 28 C 12.989678 11.833323 11.014444 5.045175 2.586923 29 C 12.125150 10.815601 10.099414 4.204248 3.501430 30 C 10.757321 9.499566 8.751143 2.823048 4.819460 31 C 14.391430 13.180072 12.394418 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316185 33 H 2.145784 3.226914 2.126676 6.622158 14.075207 34 H 3.980586 4.113951 3.584925 5.766848 13.099573 35 H 6.247486 5.347674 5.870928 7.760546 14.301588 36 H 6.177945 4.665935 4.142967 2.547222 9.700476 37 H 9.214763 8.859627 7.686002 3.330746 7.686270 38 H 11.155630 10.523663 9.440522 4.061909 5.615965 39 H 13.413367 12.575745 11.583479 5.805085 3.479377 40 H 12.606762 11.149195 10.543098 4.840776 3.482956 41 H 10.143394 8.742573 8.102408 2.460197 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956538 43 H 4.001487 3.235006 2.078149 4.640107 11.908877 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072295 3.708312 3.553491 2.557672 1.394227 17 C 4.470839 4.657571 4.681667 3.821365 2.387438 18 C 4.834952 5.423813 5.064630 4.347324 2.788703 19 C 4.714338 5.315852 4.402739 3.845868 2.417547 20 C 4.263242 4.456836 3.136901 2.574680 1.390453 21 C 5.587772 4.608293 2.503478 1.470534 2.419467 22 C 6.775152 5.518551 3.581343 2.557864 3.598977 23 C 8.806240 7.219090 5.638871 4.715264 5.817292 24 C 8.978286 7.630355 5.692617 4.776311 5.735550 25 C 10.332505 9.055294 7.011586 6.142261 7.006714 26 C 11.456613 10.036564 8.126071 7.271981 8.210293 27 C 12.712932 11.355722 9.360265 8.528431 9.402731 28 C 12.953871 11.779705 9.619582 8.810673 9.554598 29 C 11.977204 10.962710 8.704459 7.910420 8.548419 30 C 10.638980 9.592501 7.365559 6.540519 7.221702 31 C 14.322545 13.186871 10.991156 10.203523 10.906543 32 H 1.077216 3.125191 4.439708 5.193976 4.714650 33 H 3.142305 1.075963 2.842588 3.314532 3.998476 34 H 4.274031 3.493362 3.788606 2.786636 2.173864 35 H 5.597839 6.364207 6.134613 5.427729 3.868801 36 H 5.834974 5.199099 2.905813 2.185326 2.663324 37 H 9.648171 7.950148 6.547640 5.658866 6.776460 38 H 11.446792 9.881606 8.164306 7.315448 8.345324 39 H 13.589713 12.147439 10.237223 9.412684 10.330616 40 H 12.350578 11.491303 9.156532 8.403667 8.920455 41 H 9.916887 9.034405 6.731726 5.930822 6.489227 42 H 3.738251 3.331646 1.083309 2.174626 2.846385 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427865 1.393145 0.000000 19 C 2.794264 2.387573 1.379905 0.000000 20 C 2.391906 2.716883 2.365608 1.363599 0.000000 21 C 3.542976 4.673131 4.970196 4.258666 2.983872 22 C 4.480524 5.650870 6.067885 5.468182 4.272725 23 C 6.412599 7.605941 8.200559 7.762846 6.632996 24 C 6.523807 7.609655 7.973403 7.367847 6.278668 25 C 7.825350 8.822366 9.066353 8.400019 7.389382 26 C 8.938925 9.972453 10.310351 9.714130 8.695081 27 C 10.161186 11.131948 11.379140 10.738983 9.776902 28 C 10.400119 11.269762 11.346650 10.612515 9.732251 29 C 9.466683 10.272034 10.234257 9.428491 8.590212 30 C 8.145291 9.007738 9.037808 8.250176 7.342847 31 C 11.757848 12.579570 12.595337 11.841718 11.014341 32 H 4.716271 4.828582 5.022176 4.980119 4.792482 33 H 4.038721 5.140990 6.065571 6.014233 5.067446 34 H 1.079196 2.125190 3.391288 3.871892 3.389146 35 H 3.386636 2.132069 1.085399 2.170272 3.368257 36 H 3.944517 4.855443 4.843014 3.894463 2.681804 37 H 7.266698 8.466023 9.139059 8.772161 7.657693 38 H 8.977752 10.079526 10.555339 10.047968 8.986070 39 H 11.037542 12.032392 12.339982 11.742625 10.769514 40 H 9.884086 10.591962 10.414441 9.544364 8.797481 41 H 7.484882 8.279010 8.195754 7.334302 6.465815 42 H 4.063482 5.010436 5.097934 4.185099 2.940280 43 H 4.396268 5.620946 6.102283 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782855 2.418344 0.000000 24 C 3.520661 2.219738 1.399050 0.000000 25 C 4.795341 3.598196 2.548384 1.467929 0.000000 26 C 6.009225 4.718658 3.011806 2.500534 1.397170 27 C 7.204153 5.972781 4.393017 3.766238 2.413827 28 C 7.396537 6.315679 5.203212 4.252524 2.784810 29 C 6.455081 5.535558 4.957461 3.746599 2.414207 30 C 5.092459 4.154865 3.785310 2.471538 1.397963 31 C 8.774653 7.728027 6.605955 5.680536 4.212843 32 H 6.495589 7.732787 9.823063 9.943979 11.274488 33 H 4.641711 5.310352 6.705428 7.293070 8.742440 34 H 3.872024 4.586406 6.223326 6.563976 7.929516 35 H 6.001626 7.057914 9.138004 8.878791 9.910503 36 H 1.080635 2.084624 4.447379 3.859280 4.914083 37 H 4.825854 3.477363 1.077254 2.228793 2.931838 38 H 6.189512 4.830575 2.704526 2.735812 2.158879 39 H 8.136256 6.858585 5.045118 4.639513 3.393916 40 H 6.934788 6.175678 5.899617 4.611858 3.394842 41 H 4.462729 3.765856 4.056702 2.659370 2.141743 42 H 2.688785 3.879954 6.077339 5.891514 7.085105 43 H 2.822326 3.551084 5.273389 5.467311 6.788716 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432385 13.669258 13.856633 12.833656 11.512458 33 H 9.611124 10.960840 11.502303 10.794613 9.422758 34 H 8.928043 10.205487 10.584665 9.764529 8.423508 35 H 11.150106 12.173123 12.087989 10.959479 9.817783 36 H 6.237200 7.306136 7.293623 6.204554 4.908591 37 H 2.875618 4.205859 5.250772 5.290058 4.303596 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282678 9.431383 9.542928 8.529048 7.244396 43 H 7.790572 9.043820 9.407593 8.602479 7.276799 31 32 33 34 35 31 C 0.000000 32 H 15.209063 0.000000 33 H 12.921883 4.153819 0.000000 34 H 11.969148 4.998867 3.573107 0.000000 35 H 13.293237 5.619043 7.026574 4.250620 0.000000 36 H 8.609275 6.642662 5.407000 4.508191 5.822335 37 H 6.581010 10.682489 7.331693 6.968889 10.060740 38 H 4.567525 12.456732 9.351140 8.837733 11.423291 39 H 2.664813 14.566890 11.687070 11.013820 13.134880 40 H 2.667191 13.153046 11.410764 10.281899 11.082012 41 H 4.584259 10.742769 8.974744 7.876831 8.962835 42 H 10.865345 4.577599 3.827571 4.525550 6.132071 43 H 10.783298 5.145952 2.780428 4.435670 7.179002 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589014 2.203985 0.000000 39 H 8.303750 4.647349 2.447168 0.000000 40 H 6.527488 6.311455 4.945258 4.291012 0.000000 41 H 4.100985 4.784398 4.287147 4.943902 2.473342 42 H 2.672378 7.047875 8.449353 10.359947 8.868556 43 H 3.377194 6.095163 7.739766 9.860201 9.135362 41 42 43 41 H 0.000000 42 H 6.509046 0.000000 43 H 6.764828 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): 0.3355181 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065264757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713203748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000059 0.000034 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1900 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3083 510. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 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 -0.000000567 -0.000000173 -0.000000545 2 9 -0.000001766 0.000001817 0.000000772 3 9 0.000000286 -0.000000059 0.000000083 4 8 -0.000001216 -0.000000037 -0.000000475 5 1 -0.000001364 0.000000419 -0.000000173 6 7 -0.000002273 -0.000000165 -0.000001152 7 7 -0.000001083 -0.000000392 -0.000000778 8 7 -0.000001282 -0.000000436 -0.000000910 9 7 0.000000648 -0.000000029 -0.000000023 10 7 0.000003511 -0.000000548 0.000000950 11 6 -0.000001769 -0.000000087 -0.000000911 12 6 -0.000001841 -0.000000363 -0.000000922 13 6 -0.000000720 -0.000000597 -0.000000744 14 6 -0.000000658 0.000000111 -0.000000255 15 6 -0.000000652 0.000000369 0.000000106 16 6 -0.000001363 0.000000895 0.000000110 17 6 -0.000001282 0.000001639 0.000000584 18 6 -0.000000564 0.000001592 0.000001047 19 6 -0.000000396 0.000000102 0.000000498 20 6 -0.000000253 0.000000959 0.000000216 21 6 0.000000017 -0.000000086 -0.000000317 22 6 0.000000015 -0.000000266 0.000000019 23 6 0.000000004 -0.000000316 -0.000000198 24 6 0.000000566 -0.000000251 0.000000293 25 6 0.000001207 -0.000000274 0.000000260 26 6 0.000001210 -0.000000420 0.000000150 27 6 0.000001793 -0.000000631 0.000000329 28 6 0.000002439 -0.000000472 0.000000536 29 6 0.000002462 -0.000000221 0.000000601 30 6 0.000001857 -0.000000312 0.000000472 31 6 0.000002892 -0.000000367 0.000001116 32 1 -0.000001850 -0.000000088 -0.000000835 33 1 -0.000002097 -0.000000402 -0.000001177 34 1 -0.000001676 0.000000904 0.000000102 35 1 -0.000000709 0.000001683 0.000001199 36 1 0.000000389 -0.000000059 0.000000076 37 1 -0.000000192 -0.000000394 -0.000000221 38 1 0.000000732 -0.000000459 -0.000000048 39 1 0.000001767 -0.000000546 0.000000320 40 1 0.000002887 -0.000000280 0.000000942 41 1 0.000001853 -0.000000197 0.000000584 42 1 -0.000000221 -0.000000671 -0.000000661 43 1 -0.000000740 -0.000000892 -0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000082 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 DE= 8.50D-11 DEPred=-1.06D-11 R=-8.02D+00 Trust test=-8.02D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00129 0.00351 0.00502 0.00617 0.01003 Eigenvalues --- 0.01164 0.01283 0.01502 0.01607 0.01840 Eigenvalues --- 0.01870 0.01875 0.01926 0.02083 0.02118 Eigenvalues --- 0.02121 0.02149 0.02182 0.02187 0.02194 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02289 Eigenvalues --- 0.02303 0.02391 0.02478 0.02495 0.02513 Eigenvalues --- 0.02633 0.03594 0.04675 0.05261 0.05548 Eigenvalues --- 0.05839 0.06173 0.06417 0.07423 0.07471 Eigenvalues --- 0.07932 0.08239 0.09230 0.11879 0.12831 Eigenvalues --- 0.14970 0.15550 0.15782 0.15941 0.15981 Eigenvalues --- 0.16004 0.16006 0.16020 0.16030 0.16113 Eigenvalues --- 0.16147 0.16589 0.19825 0.21978 0.22044 Eigenvalues --- 0.22822 0.23062 0.23353 0.23645 0.23694 Eigenvalues --- 0.23929 0.24258 0.24738 0.24910 0.25030 Eigenvalues --- 0.25051 0.25558 0.25841 0.26040 0.26601 Eigenvalues --- 0.28172 0.29360 0.33322 0.33582 0.34746 Eigenvalues --- 0.34919 0.35452 0.35482 0.35805 0.35859 Eigenvalues --- 0.35877 0.35904 0.35953 0.36096 0.36252 Eigenvalues --- 0.36359 0.36464 0.36747 0.38316 0.40667 Eigenvalues --- 0.41131 0.41423 0.42094 0.42448 0.42969 Eigenvalues --- 0.44030 0.45117 0.45275 0.46223 0.46547 Eigenvalues --- 0.46914 0.47217 0.47343 0.48135 0.49653 Eigenvalues --- 0.50281 0.52049 0.52427 0.52589 0.53160 Eigenvalues --- 0.54353 0.54988 0.55967 0.56478 0.57103 Eigenvalues --- 0.60492 0.66153 1.28766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.78586345D-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: 0.24599 0.75401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 -0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 -0.00000 0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 -0.00000 -0.00000 -0.00000 2.52937 R14 2.52531 0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 -0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 0.00000 2.03328 R18 2.91948 0.00000 -0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 0.00000 2.63471 R24 2.62758 0.00000 -0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R33 2.64382 0.00000 -0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 -0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 0.00000 2.64177 R38 2.61202 0.00000 -0.00000 0.00000 -0.00000 2.61202 R39 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 0.00000 1.55299 A2 1.90467 0.00000 -0.00000 0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 -0.00000 0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 -0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 -0.00000 0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 0.00000 2.21922 A14 2.13922 0.00000 -0.00000 0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 -0.00000 0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 0.00000 1.92745 A19 1.88725 0.00000 -0.00000 0.00000 -0.00000 1.88725 A20 1.92146 0.00000 -0.00000 0.00000 -0.00000 1.92146 A21 1.83215 0.00000 -0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 -0.00000 0.00000 -0.00000 1.94891 A23 1.95837 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-0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.240440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234377 5.337686 7.762970 2 9 0 -0.207792 7.359459 1.446850 3 9 0 3.021748 10.099790 4.842650 4 8 0 2.777987 5.894571 5.090833 5 1 0 1.833350 5.707146 5.031701 6 7 0 4.858084 6.236906 1.509925 7 7 0 4.811949 8.239432 2.552739 8 7 0 4.709558 7.232483 3.448188 9 7 0 1.913361 7.710855 8.767356 10 7 0 -0.152248 9.184174 15.913789 11 6 0 4.902508 7.589912 1.410666 12 6 0 4.726638 6.050752 2.807214 13 6 0 4.458337 7.509248 4.837492 14 6 0 2.967647 7.287504 5.177276 15 6 0 2.070906 8.054738 4.158662 16 6 0 1.280508 7.344787 3.255827 17 6 0 0.549344 8.051940 2.318906 18 6 0 0.526665 9.444751 2.298541 19 6 0 1.345490 10.136889 3.167223 20 6 0 2.114421 9.440422 4.052142 21 6 0 2.615252 7.815125 6.503890 22 6 0 2.246364 7.099553 7.624130 23 6 0 1.783839 5.497919 9.376050 24 6 0 1.659220 6.840551 9.749081 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071508 6.440559 12.146428 27 6 0 0.704705 6.915509 13.391585 28 6 0 0.535429 8.288951 13.586163 29 6 0 0.737116 9.179101 12.527195 30 6 0 1.103347 8.694032 11.286648 31 6 0 0.155967 8.783328 14.871029 32 1 0 5.010969 8.109743 0.473433 33 1 0 4.644205 5.110460 3.323696 34 1 0 1.264709 6.266231 3.222194 35 1 0 -0.175265 9.935769 1.631992 36 1 0 2.629781 8.888797 6.625503 37 1 0 1.621441 4.624662 9.985578 38 1 0 1.203495 5.376450 12.014782 39 1 0 0.550284 6.231387 14.212742 40 1 0 0.605477 10.239818 12.682312 41 1 0 1.261024 9.371720 10.461032 42 1 0 4.739387 8.538929 5.022768 43 1 0 5.050551 6.842213 5.460679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067187 0.000000 3 F 5.641441 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785167 4.443823 4.554487 0.964864 0.000000 6 N 6.840542 5.189143 5.422275 4.155346 4.672534 7 N 6.496962 5.214896 3.451007 4.009650 4.629231 8 N 5.322980 5.310537 3.607586 2.866924 3.620322 9 N 2.596878 7.629717 4.726399 4.190858 4.239855 10 N 9.323481 14.581667 11.553473 11.685211 11.595351 11 C 7.248670 5.115622 4.649222 4.575085 5.106509 12 C 5.592794 5.283172 4.841937 3.006085 3.665722 13 C 4.268501 5.769891 2.962216 2.344129 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025203 2.342573 3.624909 2.777195 2.478151 17 C 6.312238 1.346576 4.083595 4.159888 3.808673 18 C 7.045867 2.369229 3.623121 5.046694 4.811162 19 C 6.703981 3.617524 2.370289 4.873354 4.830829 20 C 5.533270 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809549 2.853884 2.389925 2.687431 22 C 1.767370 6.652009 4.164045 2.855206 2.971542 23 C 1.682464 8.384756 6.577336 4.416872 4.349666 24 C 2.556178 8.525376 6.045841 4.883216 4.854750 25 C 3.983754 9.747549 7.049334 6.339124 6.286192 26 C 4.667258 10.814895 8.398725 7.279533 7.192888 27 C 6.042410 11.987762 9.412365 8.616455 8.521833 28 C 6.745810 12.197509 9.268761 9.106742 9.029348 29 C 6.300484 11.268451 8.069662 8.381693 8.332984 30 C 4.996058 10.016077 6.868881 7.002109 6.969846 31 C 8.168031 13.504381 10.512571 10.529584 10.444562 32 H 8.278352 5.361523 5.196860 5.586911 6.053721 33 H 5.056289 5.667665 5.461959 2.687075 3.342786 34 H 4.735093 2.552499 4.517658 2.433095 1.977434 35 H 8.033531 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190595 3.367872 3.646560 37 H 2.413313 9.150687 7.641178 5.187369 5.075192 38 H 4.375171 10.844595 8.778124 7.119589 7.019223 39 H 6.725654 12.838038 10.434141 9.396027 9.285073 40 H 7.133311 11.627272 8.204771 9.012853 8.976894 41 H 4.949786 9.352117 5.932660 6.575012 6.575279 42 H 4.902217 6.217147 2.327878 3.293076 4.057600 43 H 3.936366 6.635400 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969581 6.877694 6.028358 0.000000 10 N 15.532583 14.284728 13.521740 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796599 14.331928 13 C 3.584879 2.424522 1.438707 4.686297 12.113927 14 C 4.257578 3.346014 2.455000 3.765557 11.340362 15 C 4.253079 3.182204 2.853657 4.624191 12.016699 16 C 4.132145 3.710229 3.436276 5.559808 12.870903 17 C 4.744896 4.273129 4.387957 6.599954 13.659980 18 C 5.447328 4.458820 4.869539 6.839217 13.634655 19 C 5.504073 3.999284 4.453254 6.129405 12.869570 20 C 4.924741 3.311683 3.460418 5.026437 12.078996 21 C 5.697434 4.540607 3.750053 2.372088 9.903512 22 C 6.704383 5.796599 4.850101 1.338487 8.877918 23 C 8.477796 7.952542 6.834332 2.298776 7.751060 24 C 8.858940 7.980220 7.011378 1.336339 6.839416 25 C 10.277902 9.278866 8.371222 2.431994 5.371732 26 C 11.292247 10.453024 9.461603 3.706818 4.818507 27 C 12.604955 11.666311 10.724293 4.845298 3.498961 28 C 12.989679 11.833322 11.014445 5.045174 2.586923 29 C 12.125144 10.815591 10.099405 4.204246 3.501431 30 C 10.757315 9.499556 8.751133 2.823046 4.819460 31 C 14.391430 13.180071 12.394418 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622160 14.075210 34 H 3.980587 4.113953 3.584927 5.766846 13.099571 35 H 6.247486 5.347676 5.870929 7.760543 14.301579 36 H 6.177944 4.665934 4.142966 2.547222 9.700474 37 H 9.214764 8.859627 7.686004 3.330747 7.686275 38 H 11.155645 10.523681 9.440543 4.061912 5.615965 39 H 13.413379 12.575758 11.583495 5.805086 3.479377 40 H 12.606752 11.149179 10.543082 4.840773 3.482956 41 H 10.143383 8.742554 8.102388 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956537 43 H 4.001487 3.235006 2.078149 4.640109 11.908880 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558963 0.000000 16 C 4.072295 3.708313 3.553492 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714336 5.315852 4.402739 3.845868 2.417547 20 C 4.263240 4.456836 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775152 5.518552 3.581344 2.557864 3.598976 23 C 8.806241 7.219093 5.638873 4.715265 5.817291 24 C 8.978287 7.630357 5.692620 4.776312 5.735549 25 C 10.332506 9.055296 7.011587 6.142261 7.006713 26 C 11.456621 10.036575 8.126084 7.271983 8.210285 27 C 12.712938 11.355732 9.360276 8.528432 9.402724 28 C 12.953870 11.779707 9.619583 8.810673 9.554596 29 C 11.977196 10.962704 8.704448 7.910418 8.548423 30 C 10.638972 9.592495 7.365547 6.540517 7.221707 31 C 14.322544 13.186873 10.991156 10.203523 10.906541 32 H 1.077216 3.125191 4.439709 5.193975 4.714649 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274032 3.493364 3.788606 2.786637 2.173864 35 H 5.597840 6.364208 6.134614 5.427728 3.868801 36 H 5.834973 5.199099 2.905813 2.185326 2.663325 37 H 9.648172 7.950150 6.547641 5.658866 6.776458 38 H 11.446807 9.881625 8.164331 7.315453 8.345313 39 H 13.589724 12.147453 10.237241 9.412687 10.330606 40 H 12.350566 11.491292 9.156513 8.403664 8.920463 41 H 9.916873 9.034392 6.731702 5.930818 6.489239 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387572 1.379905 0.000000 20 C 2.391906 2.716883 2.365609 1.363599 0.000000 21 C 3.542975 4.673131 4.970195 4.258665 2.983872 22 C 4.480523 5.650869 6.067884 5.468181 4.272724 23 C 6.412597 7.605938 8.200555 7.762843 6.632994 24 C 6.523805 7.609652 7.973399 7.367844 6.278667 25 C 7.825347 8.822362 9.066349 8.400015 7.389380 26 C 8.938910 9.972432 10.310330 9.714116 8.695075 27 C 10.161172 11.131929 11.379120 10.738970 9.776895 28 C 10.400116 11.269758 11.346644 10.612510 9.732248 29 C 9.466691 10.272045 10.234267 9.428496 8.590214 30 C 8.145301 9.007752 9.037821 8.250184 7.342850 31 C 11.757845 12.579565 12.595330 11.841713 11.014338 32 H 4.716271 4.828582 5.022176 4.980117 4.792479 33 H 4.038722 5.140991 6.065571 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871891 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843013 3.894462 2.681804 37 H 7.266696 8.466020 9.139055 8.772158 7.657691 38 H 8.977727 10.079493 10.555307 10.047947 8.986061 39 H 11.037521 12.032362 12.339953 11.742605 10.769504 40 H 9.884103 10.591985 10.414462 9.544376 8.797487 41 H 7.484906 8.279041 8.195784 7.334321 6.465824 42 H 4.063483 5.010438 5.097936 4.185100 2.940281 43 H 4.396268 5.620946 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782855 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204154 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495589 7.732787 9.823064 9.943979 11.274488 33 H 4.641712 5.310354 6.705432 7.293074 8.742443 34 H 3.872024 4.586405 6.223323 6.563973 7.929513 35 H 6.001625 7.057912 9.137999 8.878786 9.910497 36 H 1.080635 2.084624 4.447379 3.859280 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704525 2.735813 2.158879 39 H 8.136259 6.858586 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077341 5.891515 7.085106 43 H 2.822326 3.551086 5.273392 5.467314 6.788719 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432391 13.669263 13.856632 12.833648 11.512451 33 H 9.611136 10.960850 11.502307 10.794608 9.422753 34 H 8.928028 10.205473 10.584663 9.764538 8.423519 35 H 11.150081 12.173099 12.087981 10.959490 9.817797 36 H 6.237203 7.306138 7.293621 6.204549 4.908585 37 H 2.875619 4.205861 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282694 9.431397 9.542928 8.529034 7.244379 43 H 7.790594 9.043839 9.407596 8.602466 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921886 4.153819 0.000000 34 H 11.969145 4.998869 3.573108 0.000000 35 H 13.293229 5.619043 7.026574 4.250620 0.000000 36 H 8.609273 6.642661 5.407000 4.508191 5.822335 37 H 6.581014 10.682490 7.331696 6.968886 10.060736 38 H 4.567524 12.456745 9.351161 8.837707 11.423252 39 H 2.664813 14.566899 11.687086 11.013798 13.134844 40 H 2.667191 13.153034 11.410754 10.281916 11.082038 41 H 4.584259 10.742756 8.974732 7.876855 8.962869 42 H 10.865344 4.577599 3.827571 4.525551 6.132074 43 H 10.783300 5.145952 2.780428 4.435670 7.179002 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589021 2.203982 0.000000 39 H 8.303754 4.647350 2.447167 0.000000 40 H 6.527480 6.311461 4.945257 4.291012 0.000000 41 H 4.100975 4.784403 4.287147 4.943902 2.473342 42 H 2.672378 7.047876 8.449382 10.359968 8.868531 43 H 3.377195 6.095165 7.739804 9.860229 9.135337 41 42 43 41 H 0.000000 42 H 6.509014 0.000000 43 H 6.764795 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065454534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713393528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000044 -0.000025 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2020 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2457 1656. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000559 -0.000000246 -0.000000525 2 9 -0.000001816 0.000001823 0.000000743 3 9 0.000000166 -0.000000126 -0.000000023 4 8 -0.000001212 0.000000015 -0.000000463 5 1 -0.000001339 0.000000438 -0.000000178 6 7 -0.000002250 -0.000000178 -0.000001022 7 7 -0.000001143 -0.000000304 -0.000000766 8 7 -0.000001229 -0.000000464 -0.000000844 9 7 0.000000623 -0.000000075 0.000000143 10 7 0.000003484 -0.000000526 0.000001005 11 6 -0.000001751 -0.000000193 -0.000000877 12 6 -0.000001906 -0.000000362 -0.000001108 13 6 -0.000000686 -0.000000561 -0.000000758 14 6 -0.000000625 -0.000000075 -0.000000432 15 6 -0.000000854 0.000000765 -0.000000075 16 6 -0.000001250 0.000000957 0.000000286 17 6 -0.000001256 0.000001298 0.000000603 18 6 -0.000000608 0.000001654 0.000000941 19 6 -0.000000122 0.000000207 0.000000776 20 6 -0.000000198 0.000000759 0.000000302 21 6 0.000000024 -0.000000051 -0.000000270 22 6 0.000000000 -0.000000195 -0.000000026 23 6 -0.000000067 -0.000000223 -0.000000060 24 6 0.000000593 -0.000000362 0.000000153 25 6 0.000001229 -0.000000310 0.000000234 26 6 0.000001227 -0.000000397 0.000000170 27 6 0.000001814 -0.000000490 0.000000351 28 6 0.000002405 -0.000000413 0.000000603 29 6 0.000002404 -0.000000331 0.000000694 30 6 0.000001813 -0.000000289 0.000000531 31 6 0.000002994 -0.000000480 0.000000848 32 1 -0.000001849 -0.000000082 -0.000000817 33 1 -0.000002101 -0.000000382 -0.000001184 34 1 -0.000001686 0.000000928 0.000000071 35 1 -0.000000787 0.000001732 0.000001117 36 1 0.000000411 -0.000000055 0.000000075 37 1 -0.000000177 -0.000000317 -0.000000280 38 1 0.000000772 -0.000000453 -0.000000046 39 1 0.000001800 -0.000000538 0.000000309 40 1 0.000002865 -0.000000312 0.000000920 41 1 0.000001824 -0.000000202 0.000000559 42 1 -0.000000236 -0.000000682 -0.000000661 43 1 -0.000000739 -0.000000901 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000060 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= -9.46D-11 DEPred=-3.24D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00095 0.00344 0.00542 0.00633 0.01032 Eigenvalues --- 0.01182 0.01292 0.01495 0.01611 0.01840 Eigenvalues --- 0.01875 0.01879 0.01928 0.02082 0.02118 Eigenvalues --- 0.02122 0.02174 0.02183 0.02187 0.02194 Eigenvalues --- 0.02226 0.02231 0.02254 0.02260 0.02276 Eigenvalues --- 0.02293 0.02387 0.02479 0.02494 0.02511 Eigenvalues --- 0.02639 0.03590 0.04695 0.05283 0.05525 Eigenvalues --- 0.05940 0.06250 0.06489 0.07310 0.07473 Eigenvalues --- 0.07913 0.08239 0.09252 0.11995 0.12853 Eigenvalues --- 0.14720 0.15524 0.15885 0.15936 0.15986 Eigenvalues --- 0.16004 0.16007 0.16022 0.16029 0.16116 Eigenvalues --- 0.16161 0.16585 0.19747 0.21900 0.22034 Eigenvalues --- 0.22927 0.23114 0.23296 0.23637 0.23690 Eigenvalues --- 0.23927 0.24224 0.24752 0.24935 0.25034 Eigenvalues --- 0.25044 0.25507 0.25843 0.26054 0.26604 Eigenvalues --- 0.28173 0.29337 0.33325 0.33572 0.34805 Eigenvalues --- 0.34921 0.35458 0.35472 0.35804 0.35861 Eigenvalues --- 0.35878 0.35910 0.35954 0.36098 0.36262 Eigenvalues --- 0.36373 0.36457 0.36856 0.38586 0.40744 Eigenvalues --- 0.41057 0.41451 0.42100 0.42458 0.42970 Eigenvalues --- 0.44078 0.45166 0.45321 0.46234 0.46482 Eigenvalues --- 0.46914 0.47212 0.47341 0.48117 0.49644 Eigenvalues --- 0.50271 0.52109 0.52441 0.52616 0.53128 Eigenvalues --- 0.54295 0.55042 0.55966 0.56517 0.57184 Eigenvalues --- 0.60682 0.66981 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.49338022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92883 0.07117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 -0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 -0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 -0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 -0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 -0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 -0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 -0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 -0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 -0.00000 0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 -0.00000 -0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 -0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.930690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234377 5.337686 7.762971 2 9 0 -0.207795 7.359461 1.446854 3 9 0 3.021752 10.099790 4.842648 4 8 0 2.777988 5.894570 5.090832 5 1 0 1.833351 5.707146 5.031704 6 7 0 4.858083 6.236907 1.509923 7 7 0 4.811949 8.239432 2.552738 8 7 0 4.709558 7.232482 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152251 9.184175 15.913788 11 6 0 4.902507 7.589913 1.410665 12 6 0 4.726637 6.050752 2.807212 13 6 0 4.458338 7.509247 4.837491 14 6 0 2.967649 7.287503 5.177276 15 6 0 2.070907 8.054739 4.158663 16 6 0 1.280507 7.344788 3.255829 17 6 0 0.549343 8.051942 2.318909 18 6 0 0.526665 9.444753 2.298544 19 6 0 1.345492 10.136888 3.167225 20 6 0 2.114424 9.440422 4.052143 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783838 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071511 6.440559 12.146430 27 6 0 0.704707 6.915510 13.391586 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737111 9.179101 12.527193 30 6 0 1.103343 8.694032 11.286647 31 6 0 0.155964 8.783329 14.871028 32 1 0 5.010966 8.109744 0.473432 33 1 0 4.644205 5.110460 3.323693 34 1 0 1.264707 6.266232 3.222197 35 1 0 -0.175265 9.935771 1.631997 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621440 4.624661 9.985578 38 1 0 1.203501 5.376451 12.014784 39 1 0 0.550288 6.231388 14.212743 40 1 0 0.605470 10.239818 12.682308 41 1 0 1.261018 9.371719 10.461030 42 1 0 4.739390 8.538927 5.022768 43 1 0 5.050553 6.842210 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443824 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629232 8 N 5.322982 5.310539 3.607584 2.866924 3.620324 9 N 2.596878 7.629715 4.726402 4.190859 4.239853 10 N 9.323481 14.581661 11.553475 11.685212 11.595348 11 C 7.248671 5.115624 4.649218 4.575085 5.106511 12 C 5.592796 5.283173 4.841935 3.006085 3.665724 13 C 4.268502 5.769892 2.962215 2.344129 3.189960 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516651 3.609681 2.356730 2.456670 2.515914 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083595 4.159888 3.808674 18 C 7.045867 2.369229 3.623120 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063328 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687429 22 C 1.767370 6.652007 4.164047 2.855207 2.971540 23 C 1.682465 8.384754 6.577339 4.416873 4.349664 24 C 2.556178 8.525374 6.045844 4.883217 4.854748 25 C 3.983754 9.747545 7.049337 6.339125 6.286189 26 C 4.667258 10.814893 8.398728 7.279535 7.192887 27 C 6.042411 11.987759 9.412368 8.616456 8.521831 28 C 6.745811 12.197504 9.268763 9.106743 9.029345 29 C 6.300484 11.268444 8.069664 8.381693 8.332981 30 C 4.996057 10.016071 6.868884 7.002109 6.969843 31 C 8.168031 13.504375 10.512574 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053723 33 H 5.056291 5.667666 5.461958 2.687075 3.342788 34 H 4.735091 2.552499 4.517658 2.433095 1.977435 35 H 8.033531 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150685 7.641180 5.187371 5.075190 38 H 4.375172 10.844595 8.778126 7.119591 7.019222 39 H 6.725655 12.838036 10.434143 9.396029 9.285072 40 H 7.133311 11.627265 8.204773 9.012853 8.976890 41 H 4.949785 9.352110 5.932663 6.575012 6.575275 42 H 4.902218 6.217149 2.327878 3.293076 4.057600 43 H 3.936368 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853658 4.624190 12.016698 16 C 4.132146 3.710230 3.436278 5.559806 12.870900 17 C 4.744897 4.273130 4.387958 6.599952 13.659975 18 C 5.447327 4.458820 4.869540 6.839216 13.634650 19 C 5.504070 3.999282 4.453252 6.129404 12.869568 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858942 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292248 10.453025 9.461604 3.706818 4.818507 27 C 12.604957 11.666312 10.724294 4.845298 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125146 10.815592 10.099407 4.204246 3.501431 30 C 10.757316 9.499557 8.751135 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584929 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301573 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686275 38 H 11.155647 10.523682 9.440545 4.061912 5.615965 39 H 13.413380 12.575759 11.583497 5.805087 3.479377 40 H 12.606753 11.149180 10.543084 4.840773 3.482956 41 H 10.143384 8.742555 8.102390 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638875 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776313 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456622 10.036577 8.126086 7.271984 8.210285 27 C 12.712939 11.355734 9.360278 8.528433 9.402723 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977197 10.962706 8.704450 7.910419 8.548421 30 C 10.638973 9.592497 7.365549 6.540517 7.221705 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663324 37 H 9.648174 7.950153 6.547643 5.658867 6.776459 38 H 11.446808 9.881627 8.164332 7.315454 8.345314 39 H 13.589725 12.147455 10.237242 9.412687 10.330606 40 H 12.350566 11.491293 9.156515 8.403664 8.920460 41 H 9.916874 9.034393 6.731705 5.930818 6.489236 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480522 5.650868 6.067883 5.468179 4.272724 23 C 6.412596 7.605936 8.200554 7.762841 6.632995 24 C 6.523803 7.609650 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400014 7.389380 26 C 8.938908 9.972431 10.310329 9.714115 8.695075 27 C 10.161170 11.131926 11.379119 10.738968 9.776895 28 C 10.400113 11.269754 11.346641 10.612508 9.732247 29 C 9.466687 10.272040 10.234262 9.428494 8.590213 30 C 8.145298 9.007748 9.037816 8.250181 7.342849 31 C 11.757841 12.579561 12.595326 11.841711 11.014337 32 H 4.716272 4.828583 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266694 8.466018 9.139054 8.772157 7.657692 38 H 8.977727 10.079493 10.555307 10.047947 8.986062 39 H 11.037520 12.032361 12.339952 11.742604 10.769504 40 H 9.884098 10.591978 10.414456 9.544373 8.797485 41 H 7.484901 8.279036 8.195778 7.334318 6.465822 42 H 4.063485 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872022 4.586403 6.223321 6.563971 7.929510 35 H 6.001624 7.057910 9.137998 8.878784 9.910493 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891517 7.085108 43 H 2.822327 3.551087 5.273395 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856632 12.833648 11.512451 33 H 9.611138 10.960853 11.502310 10.794611 9.422755 34 H 8.928026 10.205471 10.584659 9.764534 8.423515 35 H 11.150079 12.173096 12.087976 10.959484 9.817791 36 H 6.237204 7.306138 7.293622 6.204550 4.908586 37 H 2.875619 4.205862 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282695 9.431398 9.542929 8.529036 7.244382 43 H 7.790596 9.043841 9.407599 8.602470 7.276787 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969142 4.998871 3.573110 0.000000 35 H 13.293223 5.619043 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968884 10.060734 38 H 4.567524 12.456745 9.351163 8.837706 11.423252 39 H 2.664813 14.566899 11.687089 11.013797 13.134842 40 H 2.667191 13.153033 11.410757 10.281911 11.082030 41 H 4.584259 10.742756 8.974734 7.876850 8.962862 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527481 6.311461 4.945258 4.291012 0.000000 41 H 4.100976 4.784403 4.287147 4.943902 2.473342 42 H 2.672377 7.047877 8.449382 10.359969 8.868533 43 H 3.377195 6.095168 7.739805 9.860231 9.135341 41 42 43 41 H 0.000000 42 H 6.509017 0.000000 43 H 6.764800 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): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064994756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712933756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1900 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3380. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3427 2628. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 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 -0.000000609 -0.000000126 -0.000000351 2 9 -0.000001835 0.000001778 0.000000719 3 9 0.000000389 0.000000037 0.000000200 4 8 -0.000001235 0.000000077 -0.000000468 5 1 -0.000001330 0.000000425 -0.000000201 6 7 -0.000002238 -0.000000193 -0.000001108 7 7 -0.000001136 -0.000000355 -0.000000729 8 7 -0.000001261 -0.000000425 -0.000000885 9 7 0.000000645 -0.000000200 0.000000086 10 7 0.000003485 -0.000000527 0.000001007 11 6 -0.000001751 -0.000000182 -0.000000869 12 6 -0.000001898 -0.000000321 -0.000001031 13 6 -0.000000701 -0.000000569 -0.000000729 14 6 -0.000000678 -0.000000044 -0.000000311 15 6 -0.000000634 0.000000386 0.000000184 16 6 -0.000001270 0.000000878 0.000000211 17 6 -0.000001277 0.000001432 0.000000578 18 6 -0.000000750 0.000001337 0.000000833 19 6 -0.000000259 0.000000962 0.000000607 20 6 -0.000000246 0.000000456 0.000000254 21 6 -0.000000061 -0.000000121 -0.000000032 22 6 0.000000055 -0.000000150 -0.000000148 23 6 -0.000000004 -0.000000275 -0.000000268 24 6 0.000000613 -0.000000215 0.000000023 25 6 0.000001221 -0.000000312 0.000000245 26 6 0.000001214 -0.000000415 0.000000180 27 6 0.000001784 -0.000000393 0.000000380 28 6 0.000002394 -0.000000435 0.000000658 29 6 0.000002403 -0.000000368 0.000000765 30 6 0.000001829 -0.000000269 0.000000516 31 6 0.000003030 -0.000000525 0.000000727 32 1 -0.000001850 -0.000000083 -0.000000830 33 1 -0.000002106 -0.000000399 -0.000001181 34 1 -0.000001686 0.000000933 0.000000085 35 1 -0.000000766 0.000001731 0.000001119 36 1 0.000000408 -0.000000151 0.000000057 37 1 -0.000000166 -0.000000283 -0.000000291 38 1 0.000000764 -0.000000444 -0.000000053 39 1 0.000001797 -0.000000530 0.000000283 40 1 0.000002878 -0.000000321 0.000000913 41 1 0.000001832 -0.000000215 0.000000569 42 1 -0.000000235 -0.000000698 -0.000000673 43 1 -0.000000758 -0.000000884 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000021 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= -4.05D-11 DEPred=-1.93D-12 R= 2.10D+01 Trust test= 2.10D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00110 0.00359 0.00531 0.00621 0.01030 Eigenvalues --- 0.01174 0.01287 0.01503 0.01614 0.01840 Eigenvalues --- 0.01873 0.01876 0.01932 0.02084 0.02118 Eigenvalues --- 0.02122 0.02173 0.02183 0.02187 0.02197 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02289 Eigenvalues --- 0.02307 0.02393 0.02478 0.02494 0.02511 Eigenvalues --- 0.02636 0.03589 0.04668 0.05272 0.05538 Eigenvalues --- 0.05875 0.06215 0.06458 0.07364 0.07493 Eigenvalues --- 0.07911 0.08240 0.09240 0.11930 0.12842 Eigenvalues --- 0.14801 0.15542 0.15878 0.15935 0.15983 Eigenvalues --- 0.16004 0.16006 0.16020 0.16029 0.16117 Eigenvalues --- 0.16162 0.16609 0.19799 0.21983 0.22059 Eigenvalues --- 0.22883 0.23082 0.23264 0.23645 0.23692 Eigenvalues --- 0.23942 0.24233 0.24755 0.24919 0.25026 Eigenvalues --- 0.25049 0.25506 0.25840 0.26060 0.26609 Eigenvalues --- 0.28170 0.29354 0.33270 0.33539 0.34809 Eigenvalues --- 0.34918 0.35447 0.35473 0.35802 0.35864 Eigenvalues --- 0.35878 0.35910 0.35952 0.36102 0.36264 Eigenvalues --- 0.36374 0.36454 0.36857 0.38439 0.40723 Eigenvalues --- 0.41135 0.41411 0.42023 0.42463 0.42970 Eigenvalues --- 0.44062 0.45181 0.45326 0.46234 0.46509 Eigenvalues --- 0.46905 0.47209 0.47341 0.48099 0.49630 Eigenvalues --- 0.50256 0.52088 0.52351 0.52617 0.53258 Eigenvalues --- 0.54327 0.54905 0.55915 0.56571 0.57198 Eigenvalues --- 0.60621 0.66776 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.52613330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09659642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 -0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30058 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 0.00000 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-3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00004 -0.00004 -3.08057 D80 0.06188 -0.00000 0.00000 -0.00004 -0.00004 0.06184 D81 0.07226 -0.00000 0.00000 -0.00004 -0.00004 0.07221 D82 -3.06852 -0.00000 0.00000 -0.00004 -0.00004 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? 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=-4.356002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234389 5.337687 7.762973 2 9 0 -0.207794 7.359441 1.446855 3 9 0 3.021737 10.099792 4.842646 4 8 0 2.777997 5.894572 5.090834 5 1 0 1.833362 5.707142 5.031706 6 7 0 4.858087 6.236915 1.509923 7 7 0 4.811942 8.239441 2.552736 8 7 0 4.709559 7.232492 3.448186 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152252 9.184177 15.913787 11 6 0 4.902503 7.589921 1.410663 12 6 0 4.726645 6.050761 2.807213 13 6 0 4.458338 7.509257 4.837491 14 6 0 2.967651 7.287506 5.177276 15 6 0 2.070904 8.054734 4.158663 16 6 0 1.280509 7.344778 3.255830 17 6 0 0.549340 8.051926 2.318909 18 6 0 0.526653 9.444737 2.298543 19 6 0 1.345476 10.136879 3.167223 20 6 0 2.114412 9.440418 4.052141 21 6 0 2.615254 7.815126 6.503890 22 6 0 2.246369 7.099554 7.624131 23 6 0 1.783848 5.497919 9.376052 24 6 0 1.659223 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071468 6.440556 12.146419 27 6 0 0.704663 6.915507 13.391574 28 6 0 0.535428 8.288953 13.586161 29 6 0 0.737156 9.179105 12.527204 30 6 0 1.103388 8.694035 11.286658 31 6 0 0.155964 8.783330 14.871027 32 1 0 5.010958 8.109752 0.473429 33 1 0 4.644219 5.110469 3.323696 34 1 0 1.264715 6.266222 3.222198 35 1 0 -0.175280 9.935751 1.631995 36 1 0 2.629779 8.888798 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203421 5.376444 12.014765 39 1 0 0.550209 6.231382 14.212723 40 1 0 0.605548 10.239825 12.682328 41 1 0 1.261096 9.371725 10.461050 42 1 0 4.739384 8.538939 5.022766 43 1 0 5.050557 6.842225 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933495 4.219583 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840543 5.189142 5.422273 4.155345 4.672534 7 N 6.496963 5.214895 3.451004 4.009649 4.629230 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629715 4.726401 4.190859 4.239853 10 N 9.323482 14.581662 11.553472 11.685212 11.595349 11 C 7.248671 5.115620 4.649219 4.575084 5.106509 12 C 5.592796 5.283172 4.841937 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083595 4.159887 3.808673 18 C 7.045866 2.369229 3.623120 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164046 2.855206 2.971541 23 C 1.682465 8.384753 6.577338 4.416872 4.349664 24 C 2.556178 8.525373 6.045843 4.883217 4.854748 25 C 3.983754 9.747545 7.049335 6.339125 6.286190 26 C 4.667259 10.814875 8.398729 7.279534 7.192880 27 C 6.042411 11.987743 9.412368 8.616456 8.521825 28 C 6.745811 12.197505 9.268761 9.106743 9.029346 29 C 6.300484 11.268462 8.069659 8.381694 8.332988 30 C 4.996058 10.016090 6.868879 7.002110 6.969851 31 C 8.168032 13.504376 10.512571 10.529585 10.444560 32 H 8.278352 5.361520 5.196856 5.586910 6.053721 33 H 5.056292 5.667666 5.461959 2.687076 3.342789 34 H 4.735090 2.552499 4.517658 2.433095 1.977435 35 H 8.033529 2.583158 4.533885 6.084122 5.785655 36 H 3.749742 6.099930 2.190596 3.367873 3.646560 37 H 2.413312 9.150684 7.641179 5.187369 5.075189 38 H 4.375172 10.844562 8.778130 7.119590 7.019209 39 H 6.725655 12.838009 10.434145 9.396028 9.285063 40 H 7.133312 11.627295 8.204766 9.012854 8.976902 41 H 4.949786 9.352146 5.932655 6.575013 6.575289 42 H 4.902219 6.217148 2.327879 3.293076 4.057600 43 H 3.936369 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532583 14.284727 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441269 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113928 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853657 4.624190 12.016697 16 C 4.132145 3.710227 3.436277 5.559806 12.870900 17 C 4.744895 4.273128 4.387957 6.599952 13.659976 18 C 5.447327 4.458818 4.869539 6.839215 13.634650 19 C 5.504071 3.999281 4.453252 6.129404 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834334 2.298776 7.751062 24 C 8.858942 7.980221 7.011381 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292253 10.453032 9.461613 3.706819 4.818507 27 C 12.604961 11.666317 10.724301 4.845299 3.498961 28 C 12.989679 11.833322 11.014446 5.045174 2.586923 29 C 12.125140 10.815584 10.099398 4.204245 3.501431 30 C 10.757311 9.499548 8.751126 2.823045 4.819460 31 C 14.391431 13.180070 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622162 14.075213 34 H 3.980587 4.113952 3.584927 5.766844 13.099568 35 H 6.247485 5.347674 5.870929 7.760540 14.301573 36 H 6.177944 4.665932 4.142966 2.547222 9.700473 37 H 9.214765 8.859628 7.686006 3.330747 7.686278 38 H 11.155657 10.523696 9.440561 4.061915 5.615964 39 H 13.413387 12.575769 11.583508 5.805088 3.479377 40 H 12.606744 11.149167 10.543070 4.840771 3.482956 41 H 10.143374 8.742540 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956537 43 H 4.001487 3.235007 2.078149 4.640112 11.908882 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541298 1.558964 0.000000 16 C 4.072294 3.708314 3.553492 2.557672 1.394227 17 C 4.470837 4.657573 4.681668 3.821365 2.387438 18 C 4.834949 5.423813 5.064631 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775152 5.518553 3.581345 2.557865 3.598976 23 C 8.806242 7.219095 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332506 9.055298 7.011590 6.142262 7.006711 26 C 11.456627 10.036584 8.126096 7.271986 8.210279 27 C 12.712943 11.355740 9.360287 8.528434 9.402718 28 C 12.953870 11.779708 9.619584 8.810673 9.554595 29 C 11.977191 10.962699 8.704441 7.910417 8.548425 30 C 10.638966 9.592490 7.365538 6.540515 7.221711 31 C 14.322543 13.186875 10.991158 10.203523 10.906539 32 H 1.077216 3.125191 4.439708 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274031 3.493365 3.788606 2.786636 2.173864 35 H 5.597837 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663325 37 H 9.648173 7.950152 6.547643 5.658866 6.776458 38 H 11.446819 9.881641 8.164352 7.315457 8.345304 39 H 13.589732 12.147465 10.237257 9.412689 10.330598 40 H 12.350556 11.491283 9.156499 8.403661 8.920468 41 H 9.916862 9.034381 6.731683 5.930814 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794262 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200552 7.762840 6.632994 24 C 6.523803 7.609649 7.973396 7.367842 6.278666 25 C 7.825345 8.822359 9.066345 8.400012 7.389379 26 C 8.938898 9.972416 10.310315 9.714105 8.695070 27 C 10.161161 11.131913 11.379106 10.738959 9.776890 28 C 10.400114 11.269754 11.346640 10.612506 9.732246 29 C 9.466698 10.272054 10.234275 9.428501 8.590216 30 C 8.145309 9.007763 9.037831 8.250189 7.342853 31 C 11.757842 12.579561 12.595326 11.841709 11.014335 32 H 4.716268 4.828579 5.022172 4.980113 4.792476 33 H 4.038724 5.140993 6.065573 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466017 9.139053 8.772156 7.657691 38 H 8.977707 10.079467 10.555283 10.047931 8.986054 39 H 11.037504 12.032340 12.339931 11.742590 10.769497 40 H 9.884115 10.592002 10.414479 9.544387 8.797491 41 H 7.484924 8.279065 8.195807 7.334336 6.465831 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396268 5.620946 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823065 9.943980 11.274488 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586404 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551087 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432396 13.669267 13.856631 12.833642 11.512445 33 H 9.611146 10.960859 11.502310 10.794605 9.422749 34 H 8.928015 10.205461 10.584660 9.764545 8.423527 35 H 11.150062 12.173080 12.087975 10.959500 9.817808 36 H 6.237206 7.306140 7.293620 6.204545 4.908582 37 H 2.875620 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282708 9.431408 9.542929 8.529023 7.244368 43 H 7.790612 9.043854 9.407599 8.602456 7.276771 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969143 4.998867 3.573111 0.000000 35 H 13.293223 5.619040 7.026576 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508191 5.822335 37 H 6.581018 10.682490 7.331699 6.968883 10.060732 38 H 4.567524 12.456754 9.351177 8.837686 11.423222 39 H 2.664813 14.566905 11.687099 11.013781 13.134816 40 H 2.667191 13.153024 11.410747 10.281930 11.082058 41 H 4.584258 10.742746 8.974722 7.876873 8.962896 42 H 10.865345 4.577599 3.827571 4.525551 6.132075 43 H 10.783303 5.145953 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589027 2.203979 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527474 6.311465 4.945257 4.291012 0.000000 41 H 4.100968 4.784407 4.287147 4.943902 2.473341 42 H 2.672377 7.047877 8.449406 10.359986 8.868512 43 H 3.377195 6.095168 7.739835 9.860252 9.135318 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764770 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066028125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713967100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2007 765. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2489 2412. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000608 -0.000000163 -0.000000381 2 9 -0.000001824 0.000001793 0.000000723 3 9 0.000000337 0.000000012 0.000000135 4 8 -0.000001230 0.000000055 -0.000000464 5 1 -0.000001335 0.000000427 -0.000000194 6 7 -0.000002216 -0.000000189 -0.000001078 7 7 -0.000001141 -0.000000348 -0.000000745 8 7 -0.000001240 -0.000000453 -0.000000876 9 7 0.000000645 -0.000000183 0.000000090 10 7 0.000003487 -0.000000528 0.000000995 11 6 -0.000001762 -0.000000164 -0.000000875 12 6 -0.000001926 -0.000000336 -0.000001047 13 6 -0.000000699 -0.000000567 -0.000000735 14 6 -0.000000645 -0.000000056 -0.000000275 15 6 -0.000000689 0.000000506 0.000000100 16 6 -0.000001279 0.000000911 0.000000220 17 6 -0.000001291 0.000001363 0.000000582 18 6 -0.000000728 0.000001416 0.000000835 19 6 -0.000000204 0.000000808 0.000000665 20 6 -0.000000228 0.000000513 0.000000267 21 6 -0.000000032 -0.000000135 -0.000000148 22 6 0.000000050 -0.000000143 -0.000000094 23 6 -0.000000024 -0.000000250 -0.000000209 24 6 0.000000601 -0.000000272 0.000000072 25 6 0.000001230 -0.000000311 0.000000247 26 6 0.000001227 -0.000000417 0.000000163 27 6 0.000001814 -0.000000455 0.000000364 28 6 0.000002398 -0.000000429 0.000000637 29 6 0.000002397 -0.000000336 0.000000707 30 6 0.000001822 -0.000000287 0.000000505 31 6 0.000002998 -0.000000492 0.000000823 32 1 -0.000001848 -0.000000084 -0.000000827 33 1 -0.000002112 -0.000000396 -0.000001179 34 1 -0.000001690 0.000000936 0.000000083 35 1 -0.000000774 0.000001737 0.000001122 36 1 0.000000413 -0.000000124 0.000000057 37 1 -0.000000178 -0.000000280 -0.000000291 38 1 0.000000778 -0.000000441 -0.000000050 39 1 0.000001803 -0.000000536 0.000000299 40 1 0.000002864 -0.000000312 0.000000915 41 1 0.000001816 -0.000000213 0.000000566 42 1 -0.000000235 -0.000000689 -0.000000667 43 1 -0.000000741 -0.000000887 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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 0.000000012 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= 2.59D-11 DEPred=-4.36D-12 R=-5.95D+00 Trust test=-5.95D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00101 0.00346 0.00541 0.00628 0.01030 Eigenvalues --- 0.01181 0.01290 0.01500 0.01612 0.01840 Eigenvalues --- 0.01875 0.01878 0.01928 0.02085 0.02117 Eigenvalues --- 0.02122 0.02172 0.02183 0.02187 0.02197 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02285 Eigenvalues --- 0.02297 0.02391 0.02479 0.02495 0.02511 Eigenvalues --- 0.02638 0.03587 0.04684 0.05281 0.05533 Eigenvalues --- 0.05896 0.06220 0.06476 0.07343 0.07507 Eigenvalues --- 0.07922 0.08239 0.09246 0.11944 0.12845 Eigenvalues --- 0.14775 0.15537 0.15889 0.15932 0.15983 Eigenvalues --- 0.16004 0.16006 0.16020 0.16029 0.16116 Eigenvalues --- 0.16162 0.16602 0.19812 0.21960 0.22045 Eigenvalues --- 0.22899 0.23096 0.23259 0.23653 0.23693 Eigenvalues --- 0.23939 0.24236 0.24763 0.24918 0.25022 Eigenvalues --- 0.25055 0.25507 0.25839 0.26067 0.26634 Eigenvalues --- 0.28187 0.29387 0.33302 0.33612 0.34831 Eigenvalues --- 0.34918 0.35446 0.35473 0.35803 0.35865 Eigenvalues --- 0.35879 0.35911 0.35952 0.36102 0.36267 Eigenvalues --- 0.36378 0.36458 0.36861 0.38577 0.40739 Eigenvalues --- 0.41136 0.41441 0.42064 0.42451 0.42970 Eigenvalues --- 0.44050 0.45179 0.45362 0.46237 0.46522 Eigenvalues --- 0.46901 0.47203 0.47356 0.48077 0.49637 Eigenvalues --- 0.50302 0.52079 0.52412 0.52592 0.53235 Eigenvalues --- 0.54287 0.54953 0.55861 0.56580 0.57216 Eigenvalues --- 0.60663 0.66969 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.37735351D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00586375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 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0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 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2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08212 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-3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08057 0.00000 0.00000 0.00003 0.00003 -3.08054 D80 0.06184 0.00000 0.00000 0.00003 0.00003 0.06187 D81 0.07221 0.00000 0.00000 0.00004 0.00004 0.07225 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.571002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234380 5.337686 7.762971 2 9 0 -0.207797 7.359457 1.446857 3 9 0 3.021751 10.099790 4.842648 4 8 0 2.777991 5.894570 5.090833 5 1 0 1.833354 5.707145 5.031704 6 7 0 4.858083 6.236909 1.509922 7 7 0 4.811948 8.239434 2.552737 8 7 0 4.709559 7.232484 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726639 6.050754 2.807212 13 6 0 4.458339 7.509249 4.837491 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280507 7.344786 3.255830 17 6 0 0.549342 8.051938 2.318910 18 6 0 0.526662 9.444750 2.298545 19 6 0 1.345489 10.136886 3.167225 20 6 0 2.114423 9.440421 4.052143 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783840 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071502 6.440559 12.146427 27 6 0 0.704698 6.915509 13.391583 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737120 9.179102 12.527195 30 6 0 1.103352 8.694033 11.286649 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010964 8.109746 0.473431 33 1 0 4.644208 5.110462 3.323693 34 1 0 1.264708 6.266230 3.222198 35 1 0 -0.175270 9.935767 1.631998 36 1 0 2.629786 8.888796 6.625503 37 1 0 1.621442 4.624661 9.985578 38 1 0 1.203485 5.376449 12.014780 39 1 0 0.550271 6.231387 14.212739 40 1 0 0.605485 10.239820 12.682312 41 1 0 1.261034 9.371720 10.461034 42 1 0 4.739390 8.538929 5.022767 43 1 0 5.050555 6.842213 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323481 14.581658 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649218 4.575085 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623120 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049337 6.339125 6.286190 26 C 4.667258 10.814887 8.398728 7.279534 7.192885 27 C 6.042411 11.987753 9.412368 8.616456 8.521830 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268446 8.069664 8.381694 8.332983 30 C 4.996058 10.016072 6.868883 7.002110 6.969844 31 C 8.168031 13.504373 10.512574 10.529585 10.444560 32 H 8.278354 5.361526 5.196855 5.586911 6.053722 33 H 5.056292 5.667667 5.461958 2.687076 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844586 8.778127 7.119590 7.019220 39 H 6.725654 12.838028 10.434144 9.396028 9.285070 40 H 7.133311 11.627268 8.204772 9.012854 8.976893 41 H 4.949786 9.352115 5.932662 6.575012 6.575278 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710230 3.436278 5.559805 12.870898 17 C 4.744897 4.273130 4.387958 6.599951 13.659973 18 C 5.447328 4.458820 4.869540 6.839214 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460416 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751060 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461606 3.706818 4.818507 27 C 12.604958 11.666313 10.724296 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815591 10.099406 4.204246 3.501431 30 C 10.757316 9.499555 8.751134 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113955 3.584929 5.766843 13.099565 35 H 6.247487 5.347677 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700475 37 H 9.214767 8.859630 7.686007 3.330747 7.686275 38 H 11.155650 10.523685 9.440548 4.061913 5.615965 39 H 13.413382 12.575761 11.583499 5.805087 3.479377 40 H 12.606752 11.149178 10.543081 4.840773 3.482956 41 H 10.143382 8.742552 8.102388 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456624 10.036579 8.126089 7.271985 8.210283 27 C 12.712940 11.355736 9.360280 8.528433 9.402722 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977196 10.962705 8.704449 7.910418 8.548421 30 C 10.638972 9.592496 7.365548 6.540517 7.221706 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274035 3.493367 3.788607 2.786637 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663324 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446810 9.881630 8.164337 7.315454 8.345311 39 H 13.589726 12.147458 10.237246 9.412688 10.330604 40 H 12.350564 11.491292 9.156513 8.403663 8.920461 41 H 9.916872 9.034391 6.731701 5.930817 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938905 9.972426 10.310324 9.714112 8.695073 27 C 10.161167 11.131922 11.379114 10.738965 9.776894 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466688 10.272041 10.234263 9.428494 8.590213 30 C 8.145299 9.007749 9.037818 8.250181 7.342849 31 C 11.757840 12.579559 12.595324 11.841709 11.014336 32 H 4.716272 4.828583 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266692 8.466016 9.139052 8.772155 7.657691 38 H 8.977721 10.079486 10.555301 10.047943 8.986060 39 H 11.037515 12.032355 12.339946 11.742600 10.769502 40 H 9.884100 10.591982 10.414459 9.544374 8.797486 41 H 7.484905 8.279040 8.195783 7.334320 6.465824 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872022 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611140 10.960855 11.502310 10.794611 9.422754 34 H 8.928022 10.205467 10.584658 9.764535 8.423516 35 H 11.150073 12.173090 12.087973 10.959485 9.817792 36 H 6.237204 7.306139 7.293622 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282698 9.431400 9.542930 8.529034 7.244380 43 H 7.790600 9.043845 9.407600 8.602468 7.276785 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969140 4.998871 3.573111 0.000000 35 H 13.293220 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456747 9.351167 8.837701 11.423243 39 H 2.664813 14.566901 11.687091 11.013792 13.134834 40 H 2.667191 13.153032 11.410756 10.281913 11.082033 41 H 4.584259 10.742755 8.974732 7.876854 8.962867 42 H 10.865347 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311462 4.945258 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449387 10.359973 8.868530 43 H 3.377195 6.095170 7.739812 9.860236 9.135338 41 42 43 41 H 0.000000 42 H 6.509013 0.000000 43 H 6.764795 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065408609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713347608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1955 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2905 848. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000607 -0.000000161 -0.000000360 2 9 -0.000001834 0.000001777 0.000000712 3 9 0.000000350 0.000000017 0.000000157 4 8 -0.000001244 0.000000053 -0.000000473 5 1 -0.000001325 0.000000420 -0.000000191 6 7 -0.000002257 -0.000000185 -0.000001082 7 7 -0.000001126 -0.000000347 -0.000000742 8 7 -0.000001250 -0.000000428 -0.000000872 9 7 0.000000637 -0.000000197 0.000000106 10 7 0.000003490 -0.000000533 0.000000991 11 6 -0.000001751 -0.000000184 -0.000000880 12 6 -0.000001886 -0.000000344 -0.000001051 13 6 -0.000000699 -0.000000555 -0.000000739 14 6 -0.000000690 -0.000000011 -0.000000325 15 6 -0.000000681 0.000000415 0.000000114 16 6 -0.000001237 0.000000938 0.000000255 17 6 -0.000001275 0.000001385 0.000000603 18 6 -0.000000765 0.000001351 0.000000814 19 6 -0.000000221 0.000000946 0.000000640 20 6 -0.000000225 0.000000428 0.000000297 21 6 -0.000000043 -0.000000102 -0.000000093 22 6 0.000000029 -0.000000157 -0.000000100 23 6 -0.000000011 -0.000000251 -0.000000232 24 6 0.000000621 -0.000000248 0.000000029 25 6 0.000001219 -0.000000319 0.000000236 26 6 0.000001220 -0.000000414 0.000000164 27 6 0.000001789 -0.000000462 0.000000356 28 6 0.000002399 -0.000000431 0.000000638 29 6 0.000002417 -0.000000336 0.000000717 30 6 0.000001829 -0.000000282 0.000000508 31 6 0.000003000 -0.000000485 0.000000824 32 1 -0.000001849 -0.000000083 -0.000000827 33 1 -0.000002100 -0.000000388 -0.000001186 34 1 -0.000001688 0.000000935 0.000000078 35 1 -0.000000764 0.000001740 0.000001123 36 1 0.000000411 -0.000000138 0.000000061 37 1 -0.000000164 -0.000000273 -0.000000304 38 1 0.000000761 -0.000000434 -0.000000043 39 1 0.000001797 -0.000000535 0.000000296 40 1 0.000002874 -0.000000311 0.000000918 41 1 0.000001832 -0.000000213 0.000000574 42 1 -0.000000232 -0.000000706 -0.000000673 43 1 -0.000000750 -0.000000891 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= 1.36D-11 DEPred=-2.57D-12 R=-5.31D+00 Trust test=-5.31D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00111 0.00363 0.00531 0.00622 0.01026 Eigenvalues --- 0.01176 0.01285 0.01502 0.01612 0.01840 Eigenvalues --- 0.01875 0.01877 0.01929 0.02086 0.02117 Eigenvalues --- 0.02122 0.02172 0.02183 0.02186 0.02196 Eigenvalues --- 0.02225 0.02231 0.02254 0.02259 0.02290 Eigenvalues --- 0.02308 0.02398 0.02479 0.02497 0.02511 Eigenvalues --- 0.02639 0.03591 0.04676 0.05274 0.05537 Eigenvalues --- 0.05844 0.06214 0.06457 0.07374 0.07506 Eigenvalues --- 0.07920 0.08238 0.09238 0.11955 0.12847 Eigenvalues --- 0.14801 0.15544 0.15873 0.15931 0.15984 Eigenvalues --- 0.16004 0.16007 0.16020 0.16029 0.16117 Eigenvalues --- 0.16156 0.16611 0.19834 0.21994 0.22065 Eigenvalues --- 0.22867 0.23078 0.23241 0.23656 0.23698 Eigenvalues --- 0.23941 0.24246 0.24751 0.24920 0.25018 Eigenvalues --- 0.25053 0.25509 0.25840 0.26083 0.26634 Eigenvalues --- 0.28202 0.29416 0.33317 0.33694 0.34839 Eigenvalues --- 0.34917 0.35437 0.35474 0.35803 0.35863 Eigenvalues --- 0.35878 0.35911 0.35953 0.36103 0.36267 Eigenvalues --- 0.36378 0.36466 0.36839 0.38458 0.40758 Eigenvalues --- 0.41168 0.41424 0.42059 0.42453 0.42971 Eigenvalues --- 0.44060 0.45181 0.45347 0.46238 0.46522 Eigenvalues --- 0.46903 0.47201 0.47369 0.48067 0.49648 Eigenvalues --- 0.50303 0.52091 0.52406 0.52586 0.53222 Eigenvalues --- 0.54242 0.54867 0.55765 0.56621 0.57174 Eigenvalues --- 0.60640 0.66795 1.28771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.68715527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11088620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00004 -0.00004 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00004 -0.00004 0.06183 D81 0.07225 -0.00000 0.00000 -0.00004 -0.00004 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00004 -0.00004 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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 0.000025 0.000004 NO Predicted change in Energy=-3.996868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207800 7.359438 1.446863 3 9 0 3.021738 10.099792 4.842645 4 8 0 2.778002 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811941 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902500 7.589923 1.410661 12 6 0 4.726647 6.050763 2.807211 13 6 0 4.458341 7.509258 4.837489 14 6 0 2.967654 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344776 3.255834 17 6 0 0.549336 8.051924 2.318914 18 6 0 0.526648 9.444735 2.298548 19 6 0 1.345473 10.136877 3.167226 20 6 0 2.114412 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071460 6.440556 12.146416 27 6 0 0.704653 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737162 9.179106 12.527204 30 6 0 1.103395 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010953 8.109754 0.473427 33 1 0 4.644223 5.110471 3.323693 34 1 0 1.264714 6.266220 3.222202 35 1 0 -0.175287 9.935748 1.632002 36 1 0 2.629783 8.888797 6.625503 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203406 5.376443 12.014761 39 1 0 0.550193 6.231382 14.212718 40 1 0 0.605560 10.239827 12.682329 41 1 0 1.261110 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050561 6.842226 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451002 4.009649 4.629230 8 N 5.322984 5.310540 3.607584 2.866924 3.620323 9 N 2.596878 7.629710 4.726401 4.190859 4.239853 10 N 9.323482 14.581652 11.553472 11.685212 11.595348 11 C 7.248672 5.115623 4.649217 4.575084 5.106509 12 C 5.592798 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049336 6.339125 6.286189 26 C 4.667259 10.814864 8.398730 7.279534 7.192877 27 C 6.042411 11.987732 9.412369 8.616456 8.521823 28 C 6.745811 12.197496 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332988 30 C 4.996058 10.016085 6.868879 7.002110 6.969851 31 C 8.168032 13.504367 10.512571 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053720 33 H 5.056295 5.667669 5.461959 2.687077 3.342789 34 H 4.735087 2.552499 4.517658 2.433095 1.977434 35 H 8.033525 2.583158 4.533885 6.084122 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187369 5.075187 38 H 4.375173 10.844549 8.778132 7.119590 7.019206 39 H 6.725655 12.837996 10.434146 9.396028 9.285060 40 H 7.133312 11.627291 8.204765 9.012854 8.976902 41 H 4.949786 9.352144 5.932654 6.575014 6.575291 42 H 4.902221 6.217149 2.327878 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532584 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624188 12.016694 16 C 4.132147 3.710229 3.436278 5.559803 12.870894 17 C 4.744898 4.273129 4.387958 6.599948 13.659968 18 C 5.447328 4.458819 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460417 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277904 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204244 3.501431 30 C 10.757311 9.499548 8.751126 2.823044 4.819460 31 C 14.391432 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980590 4.113954 3.584929 5.766841 13.099562 35 H 6.247488 5.347676 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155661 10.523700 9.440566 4.061915 5.615964 39 H 13.413391 12.575772 11.583513 5.805088 3.479377 40 H 12.606743 11.149165 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355743 9.360291 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439708 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998478 34 H 4.274033 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950154 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164358 7.315458 8.345301 39 H 13.589735 12.147469 10.237262 9.412690 10.330594 40 H 12.350554 11.491283 9.156498 8.403660 8.920467 41 H 9.916861 9.034380 6.731682 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650865 6.067880 5.468177 4.272723 23 C 6.412590 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278664 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972408 10.310306 9.714100 8.695067 27 C 10.161154 11.131904 11.379097 10.738953 9.776887 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272049 10.234270 9.428497 8.590214 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841703 11.014332 32 H 4.716270 4.828581 5.022174 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079457 10.555273 10.047925 8.986051 39 H 11.037497 12.032329 12.339920 11.742583 10.769493 40 H 9.884113 10.591999 10.414476 9.544384 8.797489 41 H 7.484923 8.279064 8.195806 7.334335 6.465830 42 H 4.063485 5.010440 5.097938 4.185101 2.940282 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943980 11.274488 33 H 4.641714 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057907 9.137990 8.878776 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512444 33 H 9.611150 10.960864 11.502312 10.794607 9.422750 34 H 8.928008 10.205455 10.584655 9.764542 8.423525 35 H 11.150051 12.173069 12.087966 10.959493 9.817803 36 H 6.237207 7.306140 7.293620 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542931 8.529023 7.244368 43 H 7.790619 9.043861 9.407603 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998869 3.573113 0.000000 35 H 13.293213 5.619043 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331702 6.968878 10.060726 38 H 4.567524 12.456757 9.351183 8.837678 11.423210 39 H 2.664813 14.566908 11.687104 11.013773 13.134803 40 H 2.667191 13.153022 11.410747 10.281927 11.082053 41 H 4.584258 10.742744 8.974722 7.876873 8.962894 42 H 10.865347 4.577599 3.827571 4.525552 6.132076 43 H 10.783307 5.145953 2.780426 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672377 7.047880 8.449412 10.359992 8.868510 43 H 3.377195 6.095172 7.739844 9.860260 9.135318 41 42 43 41 H 0.000000 42 H 6.508987 0.000000 43 H 6.764768 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066359880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714298871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2653 588. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000605 -0.000000163 -0.000000385 2 9 -0.000001825 0.000001793 0.000000722 3 9 0.000000308 -0.000000010 0.000000119 4 8 -0.000001225 0.000000033 -0.000000469 5 1 -0.000001331 0.000000436 -0.000000193 6 7 -0.000002221 -0.000000191 -0.000001076 7 7 -0.000001135 -0.000000340 -0.000000746 8 7 -0.000001249 -0.000000460 -0.000000871 9 7 0.000000649 -0.000000199 0.000000088 10 7 0.000003489 -0.000000529 0.000000997 11 6 -0.000001761 -0.000000167 -0.000000874 12 6 -0.000001922 -0.000000334 -0.000001050 13 6 -0.000000692 -0.000000573 -0.000000731 14 6 -0.000000669 -0.000000046 -0.000000268 15 6 -0.000000684 0.000000513 0.000000100 16 6 -0.000001285 0.000000916 0.000000213 17 6 -0.000001289 0.000001339 0.000000579 18 6 -0.000000739 0.000001384 0.000000820 19 6 -0.000000179 0.000000854 0.000000702 20 6 -0.000000194 0.000000518 0.000000283 21 6 -0.000000035 -0.000000136 -0.000000134 22 6 0.000000051 -0.000000126 -0.000000104 23 6 -0.000000028 -0.000000243 -0.000000216 24 6 0.000000594 -0.000000258 0.000000069 25 6 0.000001234 -0.000000312 0.000000244 26 6 0.000001226 -0.000000406 0.000000163 27 6 0.000001814 -0.000000439 0.000000367 28 6 0.000002404 -0.000000436 0.000000620 29 6 0.000002393 -0.000000347 0.000000715 30 6 0.000001819 -0.000000289 0.000000516 31 6 0.000002998 -0.000000493 0.000000816 32 1 -0.000001848 -0.000000084 -0.000000828 33 1 -0.000002112 -0.000000397 -0.000001179 34 1 -0.000001690 0.000000932 0.000000084 35 1 -0.000000783 0.000001749 0.000001111 36 1 0.000000414 -0.000000127 0.000000060 37 1 -0.000000174 -0.000000284 -0.000000288 38 1 0.000000779 -0.000000445 -0.000000049 39 1 0.000001804 -0.000000534 0.000000299 40 1 0.000002864 -0.000000316 0.000000915 41 1 0.000001816 -0.000000213 0.000000566 42 1 -0.000000237 -0.000000685 -0.000000665 43 1 -0.000000746 -0.000000885 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 0.000000012 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= -1.05D-11 DEPred=-4.00D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00346 0.00541 0.00629 0.01032 Eigenvalues --- 0.01181 0.01288 0.01500 0.01613 0.01840 Eigenvalues --- 0.01875 0.01879 0.01935 0.02086 0.02117 Eigenvalues --- 0.02122 0.02170 0.02183 0.02187 0.02198 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02288 Eigenvalues --- 0.02301 0.02397 0.02479 0.02497 0.02512 Eigenvalues --- 0.02641 0.03588 0.04686 0.05284 0.05531 Eigenvalues --- 0.05896 0.06214 0.06476 0.07345 0.07513 Eigenvalues --- 0.07920 0.08239 0.09243 0.11961 0.12851 Eigenvalues --- 0.14751 0.15536 0.15890 0.15931 0.15984 Eigenvalues --- 0.16004 0.16007 0.16020 0.16029 0.16118 Eigenvalues --- 0.16161 0.16605 0.19813 0.21956 0.22044 Eigenvalues --- 0.22895 0.23089 0.23243 0.23658 0.23697 Eigenvalues --- 0.23940 0.24241 0.24762 0.24915 0.25016 Eigenvalues --- 0.25057 0.25501 0.25841 0.26096 0.26653 Eigenvalues --- 0.28213 0.29424 0.33317 0.33662 0.34843 Eigenvalues --- 0.34917 0.35441 0.35472 0.35804 0.35865 Eigenvalues --- 0.35878 0.35910 0.35953 0.36104 0.36270 Eigenvalues --- 0.36381 0.36462 0.36858 0.38573 0.40757 Eigenvalues --- 0.41150 0.41434 0.42069 0.42453 0.42971 Eigenvalues --- 0.44046 0.45197 0.45376 0.46240 0.46526 Eigenvalues --- 0.46903 0.47196 0.47381 0.48053 0.49660 Eigenvalues --- 0.50315 0.52076 0.52424 0.52591 0.53259 Eigenvalues --- 0.54224 0.54883 0.55755 0.56633 0.57209 Eigenvalues --- 0.60678 0.66985 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.12728664D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00842600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 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2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 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0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 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D82 -3.06857 0.00000 0.00000 0.00004 0.00004 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.669652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234379 5.337686 7.762971 2 9 0 -0.207796 7.359457 1.446856 3 9 0 3.021750 10.099790 4.842648 4 8 0 2.777991 5.894571 5.090833 5 1 0 1.833354 5.707145 5.031704 6 7 0 4.858084 6.236909 1.509922 7 7 0 4.811948 8.239434 2.552737 8 7 0 4.709559 7.232484 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184175 15.913788 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726639 6.050754 2.807212 13 6 0 4.458339 7.509249 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280508 7.344786 3.255830 17 6 0 0.549342 8.051938 2.318910 18 6 0 0.526662 9.444749 2.298545 19 6 0 1.345489 10.136886 3.167225 20 6 0 2.114422 9.440421 4.052142 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783839 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071502 6.440559 12.146427 27 6 0 0.704698 6.915509 13.391583 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737120 9.179102 12.527195 30 6 0 1.103352 8.694033 11.286649 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010965 8.109746 0.473431 33 1 0 4.644208 5.110462 3.323693 34 1 0 1.264708 6.266230 3.222198 35 1 0 -0.175269 9.935767 1.631997 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621441 4.624661 9.985578 38 1 0 1.203485 5.376449 12.014780 39 1 0 0.550272 6.231387 14.212739 40 1 0 0.605486 10.239820 12.682312 41 1 0 1.261034 9.371720 10.461034 42 1 0 4.739389 8.538929 5.022767 43 1 0 5.050554 6.842213 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726402 4.190859 4.239853 10 N 9.323481 14.581659 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649218 4.575085 5.106510 12 C 5.592796 5.283173 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049337 6.339125 6.286190 26 C 4.667258 10.814888 8.398728 7.279534 7.192885 27 C 6.042411 11.987754 9.412368 8.616456 8.521830 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268447 8.069664 8.381694 8.332983 30 C 4.996058 10.016073 6.868883 7.002110 6.969845 31 C 8.168031 13.504374 10.512574 10.529585 10.444560 32 H 8.278354 5.361526 5.196855 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844586 8.778127 7.119590 7.019220 39 H 6.725654 12.838028 10.434144 9.396028 9.285070 40 H 7.133311 11.627270 8.204772 9.012854 8.976893 41 H 4.949786 9.352116 5.932662 6.575013 6.575278 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710230 3.436278 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869567 20 C 4.924739 3.311681 3.460416 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751060 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461606 3.706818 4.818507 27 C 12.604958 11.666313 10.724296 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501430 30 C 10.757316 9.499555 8.751134 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113955 3.584929 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665932 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686007 3.330747 7.686275 38 H 11.155649 10.523684 9.440548 4.061913 5.615965 39 H 13.413382 12.575761 11.583499 5.805087 3.479377 40 H 12.606752 11.149178 10.543081 4.840773 3.482956 41 H 10.143382 8.742552 8.102388 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456623 10.036579 8.126088 7.271984 8.210284 27 C 12.712940 11.355735 9.360280 8.528433 9.402722 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977196 10.962705 8.704449 7.910418 8.548422 30 C 10.638972 9.592496 7.365547 6.540517 7.221706 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274035 3.493366 3.788607 2.786637 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446810 9.881630 8.164336 7.315454 8.345311 39 H 13.589726 12.147457 10.237245 9.412688 10.330604 40 H 12.350564 11.491292 9.156513 8.403664 8.920462 41 H 9.916872 9.034391 6.731701 5.930817 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400013 7.389380 26 C 8.938905 9.972427 10.310325 9.714113 8.695074 27 C 10.161168 11.131923 11.379115 10.738966 9.776894 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466689 10.272042 10.234264 9.428495 8.590214 30 C 8.145299 9.007750 9.037818 8.250182 7.342850 31 C 11.757841 12.579560 12.595325 11.841710 11.014336 32 H 4.716272 4.828583 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977722 10.079486 10.555301 10.047943 8.986060 39 H 11.037516 12.032356 12.339947 11.742601 10.769503 40 H 9.884101 10.591983 10.414460 9.544375 8.797486 41 H 7.484905 8.279041 8.195783 7.334321 6.465824 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203213 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929509 35 H 6.001624 7.057909 9.137996 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891517 7.085108 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611140 10.960855 11.502310 10.794610 9.422754 34 H 8.928023 10.205468 10.584659 9.764535 8.423516 35 H 11.150074 12.173091 12.087974 10.959486 9.817793 36 H 6.237204 7.306139 7.293622 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282698 9.431400 9.542930 8.529034 7.244380 43 H 7.790600 9.043844 9.407600 8.602468 7.276785 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998871 3.573111 0.000000 35 H 13.293222 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456747 9.351166 8.837701 11.423244 39 H 2.664813 14.566901 11.687091 11.013792 13.134835 40 H 2.667191 13.153032 11.410755 10.281914 11.082035 41 H 4.584259 10.742755 8.974732 7.876854 8.962868 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311462 4.945257 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449387 10.359973 8.868530 43 H 3.377195 6.095169 7.739811 9.860236 9.135338 41 42 43 41 H 0.000000 42 H 6.509012 0.000000 43 H 6.764795 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065356539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713295535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1716 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2429 2185. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000609 -0.000000163 -0.000000360 2 9 -0.000001832 0.000001776 0.000000709 3 9 0.000000344 0.000000012 0.000000148 4 8 -0.000001251 0.000000056 -0.000000465 5 1 -0.000001327 0.000000415 -0.000000192 6 7 -0.000002263 -0.000000174 -0.000001083 7 7 -0.000001124 -0.000000351 -0.000000742 8 7 -0.000001251 -0.000000429 -0.000000871 9 7 0.000000632 -0.000000193 0.000000098 10 7 0.000003490 -0.000000535 0.000000986 11 6 -0.000001749 -0.000000189 -0.000000890 12 6 -0.000001879 -0.000000345 -0.000001043 13 6 -0.000000698 -0.000000555 -0.000000741 14 6 -0.000000686 0.000000002 -0.000000333 15 6 -0.000000685 0.000000404 0.000000117 16 6 -0.000001228 0.000000938 0.000000264 17 6 -0.000001282 0.000001385 0.000000604 18 6 -0.000000764 0.000001350 0.000000816 19 6 -0.000000231 0.000000966 0.000000626 20 6 -0.000000216 0.000000421 0.000000313 21 6 -0.000000042 -0.000000098 -0.000000100 22 6 0.000000029 -0.000000164 -0.000000087 23 6 -0.000000008 -0.000000256 -0.000000232 24 6 0.000000631 -0.000000248 0.000000032 25 6 0.000001216 -0.000000315 0.000000235 26 6 0.000001221 -0.000000418 0.000000165 27 6 0.000001789 -0.000000478 0.000000357 28 6 0.000002398 -0.000000430 0.000000639 29 6 0.000002422 -0.000000327 0.000000707 30 6 0.000001830 -0.000000282 0.000000504 31 6 0.000002997 -0.000000478 0.000000841 32 1 -0.000001849 -0.000000082 -0.000000826 33 1 -0.000002099 -0.000000388 -0.000001186 34 1 -0.000001688 0.000000937 0.000000076 35 1 -0.000000761 0.000001739 0.000001126 36 1 0.000000410 -0.000000141 0.000000058 37 1 -0.000000167 -0.000000274 -0.000000306 38 1 0.000000757 -0.000000432 -0.000000042 39 1 0.000001796 -0.000000535 0.000000296 40 1 0.000002873 -0.000000309 0.000000918 41 1 0.000001832 -0.000000214 0.000000576 42 1 -0.000000229 -0.000000708 -0.000000675 43 1 -0.000000750 -0.000000891 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 DE= 3.27D-11 DEPred=-3.67D-12 R=-8.92D+00 Trust test=-8.92D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00112 0.00365 0.00529 0.00622 0.01026 Eigenvalues --- 0.01176 0.01282 0.01502 0.01612 0.01840 Eigenvalues --- 0.01875 0.01877 0.01933 0.02087 0.02117 Eigenvalues --- 0.02122 0.02169 0.02183 0.02186 0.02196 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02290 Eigenvalues --- 0.02311 0.02405 0.02479 0.02499 0.02512 Eigenvalues --- 0.02642 0.03592 0.04677 0.05276 0.05537 Eigenvalues --- 0.05842 0.06213 0.06456 0.07383 0.07508 Eigenvalues --- 0.07920 0.08238 0.09237 0.11968 0.12851 Eigenvalues --- 0.14799 0.15545 0.15868 0.15931 0.15984 Eigenvalues --- 0.16004 0.16007 0.16020 0.16030 0.16118 Eigenvalues --- 0.16156 0.16610 0.19832 0.21994 0.22067 Eigenvalues --- 0.22860 0.23072 0.23230 0.23657 0.23700 Eigenvalues --- 0.23938 0.24253 0.24750 0.24914 0.25013 Eigenvalues --- 0.25057 0.25503 0.25841 0.26108 0.26652 Eigenvalues --- 0.28225 0.29456 0.33326 0.33721 0.34841 Eigenvalues --- 0.34916 0.35435 0.35472 0.35803 0.35863 Eigenvalues --- 0.35878 0.35910 0.35953 0.36106 0.36271 Eigenvalues --- 0.36380 0.36465 0.36835 0.38447 0.40770 Eigenvalues --- 0.41187 0.41420 0.42060 0.42459 0.42972 Eigenvalues --- 0.44066 0.45191 0.45356 0.46240 0.46531 Eigenvalues --- 0.46905 0.47194 0.47389 0.48045 0.49670 Eigenvalues --- 0.50324 0.52090 0.52412 0.52585 0.53222 Eigenvalues --- 0.54163 0.54819 0.55696 0.56668 0.57174 Eigenvalues --- 0.60645 0.66778 1.28767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.71429876D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12298921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00004 -0.00004 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00004 -0.00004 0.06183 D81 0.07225 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0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-4.885462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337686 7.762973 2 9 0 -0.207801 7.359436 1.446865 3 9 0 3.021738 10.099792 4.842645 4 8 0 2.778004 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811940 8.239444 2.552733 8 7 0 4.709560 7.232495 3.448183 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152259 9.184179 15.913783 11 6 0 4.902499 7.589924 1.410660 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509259 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344775 3.255835 17 6 0 0.549335 8.051923 2.318916 18 6 0 0.526647 9.444734 2.298550 19 6 0 1.345472 10.136876 3.167227 20 6 0 2.114412 9.440417 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246374 7.099553 7.624131 23 6 0 1.783851 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071456 6.440555 12.146415 27 6 0 0.704649 6.915507 13.391570 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737165 9.179107 12.527205 30 6 0 1.103399 8.694037 11.286659 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010951 8.109755 0.473426 33 1 0 4.644225 5.110472 3.323693 34 1 0 1.264714 6.266219 3.222203 35 1 0 -0.175290 9.935746 1.632004 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203398 5.376442 12.014759 39 1 0 0.550184 6.231382 14.212716 40 1 0 0.605567 10.239828 12.682330 41 1 0 1.261118 9.371726 10.461054 42 1 0 4.739387 8.538941 5.022763 43 1 0 5.050562 6.842227 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496965 5.214898 3.451002 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581649 11.553472 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106508 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983755 9.747535 7.049336 6.339125 6.286188 26 C 4.667259 10.814861 8.398730 7.279534 7.192877 27 C 6.042412 11.987728 9.412369 8.616456 8.521823 28 C 6.745812 12.197494 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332988 30 C 4.996058 10.016085 6.868879 7.002110 6.969851 31 C 8.168032 13.504364 10.512571 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053720 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150675 7.641180 5.187369 5.075187 38 H 4.375173 10.844544 8.778133 7.119590 7.019205 39 H 6.725655 12.837991 10.434146 9.396028 9.285059 40 H 7.133312 11.627292 8.204765 9.012854 8.976903 41 H 4.949786 9.352146 5.932654 6.575014 6.575292 42 H 4.902221 6.217150 2.327878 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132147 3.710229 3.436278 5.559802 12.870893 17 C 4.744898 4.273129 4.387959 6.599947 13.659965 18 C 5.447329 4.458819 4.869541 6.839210 13.634639 19 C 5.504071 3.999282 4.453253 6.129400 12.869558 20 C 4.924739 3.311680 3.460417 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371226 2.431994 5.371732 26 C 11.292257 10.453036 9.461618 3.706819 4.818507 27 C 12.604965 11.666321 10.724306 4.845299 3.498961 28 C 12.989681 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980590 4.113954 3.584929 5.766840 13.099561 35 H 6.247488 5.347676 5.870931 7.760534 14.301559 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686009 3.330747 7.686279 38 H 11.155663 10.523701 9.440568 4.061915 5.615964 39 H 13.413392 12.575774 11.583514 5.805088 3.479377 40 H 12.606743 11.149164 10.543068 4.840771 3.482956 41 H 10.143372 8.742536 8.102371 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219099 5.638879 4.715266 5.817287 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036589 8.126102 7.271987 8.210275 27 C 12.712946 11.355744 9.360292 8.528435 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439708 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547646 5.658867 6.776455 38 H 11.446824 9.881647 8.164361 7.315458 8.345299 39 H 13.589736 12.147471 10.237264 9.412690 10.330593 40 H 12.350553 11.491282 9.156497 8.403660 8.920467 41 H 9.916860 9.034379 6.731680 5.930813 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412589 7.605928 8.200546 7.762836 6.632992 24 C 6.523798 7.609642 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066337 8.400007 7.389376 26 C 8.938889 9.972405 10.310303 9.714098 8.695066 27 C 10.161152 11.131902 11.379094 10.738951 9.776886 28 C 10.400107 11.269745 11.346631 10.612500 9.732242 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342850 31 C 11.757835 12.579552 12.595315 11.841702 11.014331 32 H 4.716270 4.828581 5.022174 4.980113 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772151 7.657689 38 H 8.977697 10.079453 10.555269 10.047922 8.986050 39 H 11.037494 12.032325 12.339917 11.742581 10.769492 40 H 9.884113 10.591999 10.414476 9.544383 8.797488 41 H 7.484924 8.279065 8.195807 7.334336 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742450 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057906 9.137988 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891521 7.085112 43 H 2.822327 3.551090 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960865 11.502313 10.794607 9.422750 34 H 8.928006 10.205453 10.584654 9.764542 8.423525 35 H 11.150048 12.173065 12.087963 10.959492 9.817803 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282714 9.431414 9.542932 8.529023 7.244367 43 H 7.790621 9.043863 9.407604 8.602457 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998869 3.573114 0.000000 35 H 13.293210 5.619043 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682491 7.331703 6.968877 10.060724 38 H 4.567524 12.456758 9.351185 8.837675 11.423206 39 H 2.664813 14.566909 11.687106 11.013770 13.134799 40 H 2.667191 13.153021 11.410747 10.281928 11.082054 41 H 4.584258 10.742743 8.974721 7.876874 8.962895 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783309 5.145953 2.780426 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449415 10.359994 8.868509 43 H 3.377195 6.095173 7.739848 9.860264 9.135317 41 42 43 41 H 0.000000 42 H 6.508985 0.000000 43 H 6.764767 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066548955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714487947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2798 1271. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2448 2423. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000604 -0.000000165 -0.000000388 2 9 -0.000001825 0.000001794 0.000000723 3 9 0.000000297 -0.000000019 0.000000113 4 8 -0.000001223 0.000000023 -0.000000473 5 1 -0.000001329 0.000000440 -0.000000191 6 7 -0.000002219 -0.000000195 -0.000001079 7 7 -0.000001133 -0.000000336 -0.000000746 8 7 -0.000001251 -0.000000463 -0.000000874 9 7 0.000000656 -0.000000202 0.000000086 10 7 0.000003490 -0.000000527 0.000001000 11 6 -0.000001763 -0.000000167 -0.000000871 12 6 -0.000001922 -0.000000334 -0.000001048 13 6 -0.000000694 -0.000000574 -0.000000727 14 6 -0.000000674 -0.000000041 -0.000000265 15 6 -0.000000683 0.000000518 0.000000095 16 6 -0.000001288 0.000000919 0.000000210 17 6 -0.000001288 0.000001336 0.000000579 18 6 -0.000000739 0.000001381 0.000000819 19 6 -0.000000175 0.000000850 0.000000709 20 6 -0.000000180 0.000000526 0.000000288 21 6 -0.000000035 -0.000000137 -0.000000135 22 6 0.000000050 -0.000000119 -0.000000105 23 6 -0.000000029 -0.000000238 -0.000000214 24 6 0.000000586 -0.000000259 0.000000075 25 6 0.000001235 -0.000000313 0.000000243 26 6 0.000001227 -0.000000403 0.000000160 27 6 0.000001815 -0.000000435 0.000000368 28 6 0.000002406 -0.000000436 0.000000615 29 6 0.000002390 -0.000000348 0.000000718 30 6 0.000001817 -0.000000292 0.000000518 31 6 0.000002997 -0.000000495 0.000000812 32 1 -0.000001848 -0.000000084 -0.000000828 33 1 -0.000002113 -0.000000396 -0.000001179 34 1 -0.000001689 0.000000930 0.000000086 35 1 -0.000000784 0.000001750 0.000001109 36 1 0.000000413 -0.000000126 0.000000062 37 1 -0.000000173 -0.000000285 -0.000000287 38 1 0.000000781 -0.000000446 -0.000000050 39 1 0.000001806 -0.000000534 0.000000299 40 1 0.000002864 -0.000000317 0.000000915 41 1 0.000001815 -0.000000212 0.000000565 42 1 -0.000000238 -0.000000684 -0.000000665 43 1 -0.000000746 -0.000000885 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000014 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 DE= -4.91D-11 DEPred=-4.89D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00345 0.00541 0.00630 0.01032 Eigenvalues --- 0.01182 0.01286 0.01500 0.01613 0.01840 Eigenvalues --- 0.01876 0.01879 0.01938 0.02087 0.02117 Eigenvalues --- 0.02121 0.02167 0.02183 0.02187 0.02198 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02289 Eigenvalues --- 0.02303 0.02402 0.02480 0.02499 0.02512 Eigenvalues --- 0.02643 0.03589 0.04687 0.05287 0.05531 Eigenvalues --- 0.05907 0.06213 0.06479 0.07349 0.07513 Eigenvalues --- 0.07917 0.08239 0.09242 0.11971 0.12855 Eigenvalues --- 0.14739 0.15535 0.15889 0.15930 0.15984 Eigenvalues --- 0.16004 0.16007 0.16020 0.16030 0.16119 Eigenvalues --- 0.16162 0.16604 0.19805 0.21952 0.22044 Eigenvalues --- 0.22894 0.23082 0.23239 0.23657 0.23699 Eigenvalues --- 0.23939 0.24245 0.24764 0.24910 0.25012 Eigenvalues --- 0.25061 0.25494 0.25842 0.26118 0.26670 Eigenvalues --- 0.28235 0.29460 0.33322 0.33671 0.34839 Eigenvalues --- 0.34916 0.35442 0.35471 0.35804 0.35865 Eigenvalues --- 0.35878 0.35909 0.35954 0.36106 0.36274 Eigenvalues --- 0.36384 0.36460 0.36855 0.38581 0.40767 Eigenvalues --- 0.41166 0.41435 0.42070 0.42463 0.42972 Eigenvalues --- 0.44048 0.45206 0.45381 0.46242 0.46528 Eigenvalues --- 0.46902 0.47189 0.47398 0.48031 0.49679 Eigenvalues --- 0.50335 0.52081 0.52433 0.52590 0.53267 Eigenvalues --- 0.54160 0.54839 0.55720 0.56671 0.57217 Eigenvalues --- 0.60686 0.66980 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.34923686D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00422709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 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0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 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D82 -3.06857 0.00000 0.00000 0.00005 0.00005 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.966966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234378 5.337686 7.762971 2 9 0 -0.207796 7.359458 1.446855 3 9 0 3.021751 10.099790 4.842648 4 8 0 2.777990 5.894571 5.090832 5 1 0 1.833353 5.707146 5.031704 6 7 0 4.858084 6.236908 1.509923 7 7 0 4.811948 8.239433 2.552738 8 7 0 4.709558 7.232484 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152251 9.184175 15.913788 11 6 0 4.902507 7.589914 1.410664 12 6 0 4.726638 6.050754 2.807212 13 6 0 4.458339 7.509248 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280508 7.344787 3.255830 17 6 0 0.549342 8.051939 2.318909 18 6 0 0.526663 9.444750 2.298544 19 6 0 1.345490 10.136886 3.167224 20 6 0 2.114423 9.440422 4.052142 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246366 7.099553 7.624130 23 6 0 1.783838 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071505 6.440559 12.146428 27 6 0 0.704701 6.915509 13.391584 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737117 9.179102 12.527195 30 6 0 1.103349 8.694032 11.286648 31 6 0 0.155964 8.783329 14.871028 32 1 0 5.010966 8.109745 0.473431 33 1 0 4.644207 5.110461 3.323694 34 1 0 1.264708 6.266231 3.222197 35 1 0 -0.175268 9.935768 1.631997 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621440 4.624661 9.985578 38 1 0 1.203490 5.376450 12.014781 39 1 0 0.550277 6.231387 14.212740 40 1 0 0.605481 10.239819 12.682312 41 1 0 1.261028 9.371720 10.461033 42 1 0 4.739389 8.538929 5.022767 43 1 0 5.050554 6.842213 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726402 4.190859 4.239853 10 N 9.323481 14.581660 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649218 4.575085 5.106510 12 C 5.592796 5.283173 4.841935 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384753 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045844 4.883217 4.854749 25 C 3.983754 9.747544 7.049337 6.339125 6.286190 26 C 4.667258 10.814890 8.398728 7.279534 7.192886 27 C 6.042411 11.987756 9.412368 8.616456 8.521831 28 C 6.745810 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268446 8.069664 8.381694 8.332983 30 C 4.996058 10.016073 6.868884 7.002110 6.969844 31 C 8.168031 13.504375 10.512574 10.529585 10.444560 32 H 8.278353 5.361526 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735090 2.552499 4.517659 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075190 38 H 4.375172 10.844589 8.778127 7.119590 7.019221 39 H 6.725654 12.838031 10.434144 9.396028 9.285071 40 H 7.133311 11.627269 8.204773 9.012854 8.976893 41 H 4.949786 9.352114 5.932662 6.575013 6.575277 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132147 3.710230 3.436277 5.559806 12.870900 17 C 4.744897 4.273130 4.387958 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869568 20 C 4.924739 3.311681 3.460416 5.026437 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858942 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292249 10.453026 9.461605 3.706818 4.818507 27 C 12.604958 11.666312 10.724295 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045175 2.586923 29 C 12.125145 10.815591 10.099406 4.204246 3.501430 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980590 4.113955 3.584929 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301573 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686007 3.330747 7.686275 38 H 11.155649 10.523683 9.440547 4.061913 5.615965 39 H 13.413381 12.575760 11.583498 5.805087 3.479377 40 H 12.606752 11.149178 10.543082 4.840773 3.482956 41 H 10.143383 8.742553 8.102389 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235006 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714333 5.315849 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630359 5.692622 4.776312 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456623 10.036578 8.126087 7.271984 8.210284 27 C 12.712939 11.355735 9.360279 8.528433 9.402723 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977196 10.962705 8.704450 7.910419 8.548422 30 C 10.638972 9.592496 7.365548 6.540517 7.221706 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274035 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446809 9.881629 8.164335 7.315454 8.345312 39 H 13.589726 12.147456 10.237244 9.412687 10.330605 40 H 12.350565 11.491292 9.156514 8.403664 8.920462 41 H 9.916873 9.034392 6.731702 5.930818 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762841 6.632994 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400013 7.389380 26 C 8.938906 9.972428 10.310327 9.714114 8.695074 27 C 10.161169 11.131924 11.379117 10.738967 9.776895 28 C 10.400113 11.269754 11.346641 10.612508 9.732247 29 C 9.466689 10.272042 10.234264 9.428495 8.590214 30 C 8.145299 9.007749 9.037818 8.250182 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014337 32 H 4.716272 4.828583 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466017 9.139053 8.772156 7.657691 38 H 8.977723 10.079488 10.555303 10.047944 8.986061 39 H 11.037517 12.032358 12.339949 11.742602 10.769503 40 H 9.884100 10.591982 10.414460 9.544375 8.797486 41 H 7.484904 8.279040 8.195782 7.334320 6.465824 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001624 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077343 5.891517 7.085108 43 H 2.822327 3.551088 5.273396 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432393 13.669264 13.856632 12.833648 11.512451 33 H 9.611139 10.960854 11.502310 10.794610 9.422754 34 H 8.928024 10.205469 10.584659 9.764535 8.423516 35 H 11.150076 12.173093 12.087975 10.959486 9.817793 36 H 6.237204 7.306139 7.293622 6.204549 4.908586 37 H 2.875619 4.205862 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282697 9.431399 9.542930 8.529035 7.244380 43 H 7.790598 9.043843 9.407599 8.602468 7.276785 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969141 4.998871 3.573110 0.000000 35 H 13.293223 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968882 10.060732 38 H 4.567524 12.456746 9.351165 8.837703 11.423247 39 H 2.664813 14.566900 11.687090 11.013794 13.134838 40 H 2.667191 13.153033 11.410756 10.281913 11.082034 41 H 4.584259 10.742755 8.974733 7.876853 8.962866 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203981 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945257 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449385 10.359971 8.868531 43 H 3.377195 6.095169 7.739809 9.860234 9.135339 41 42 43 41 H 0.000000 42 H 6.509014 0.000000 43 H 6.764796 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065259784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713198781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2884 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 1367. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000612 -0.000000163 -0.000000355 2 9 -0.000001833 0.000001774 0.000000706 3 9 0.000000346 0.000000012 0.000000147 4 8 -0.000001254 0.000000056 -0.000000462 5 1 -0.000001326 0.000000412 -0.000000192 6 7 -0.000002267 -0.000000166 -0.000001084 7 7 -0.000001121 -0.000000357 -0.000000743 8 7 -0.000001254 -0.000000430 -0.000000870 9 7 0.000000628 -0.000000190 0.000000095 10 7 0.000003490 -0.000000536 0.000000984 11 6 -0.000001748 -0.000000187 -0.000000899 12 6 -0.000001873 -0.000000345 -0.000001035 13 6 -0.000000699 -0.000000556 -0.000000741 14 6 -0.000000688 0.000000011 -0.000000339 15 6 -0.000000682 0.000000393 0.000000121 16 6 -0.000001224 0.000000938 0.000000265 17 6 -0.000001285 0.000001387 0.000000605 18 6 -0.000000765 0.000001347 0.000000816 19 6 -0.000000235 0.000000982 0.000000619 20 6 -0.000000215 0.000000415 0.000000320 21 6 -0.000000041 -0.000000095 -0.000000100 22 6 0.000000031 -0.000000171 -0.000000082 23 6 -0.000000004 -0.000000258 -0.000000239 24 6 0.000000637 -0.000000248 0.000000033 25 6 0.000001214 -0.000000312 0.000000234 26 6 0.000001221 -0.000000421 0.000000165 27 6 0.000001787 -0.000000481 0.000000359 28 6 0.000002398 -0.000000431 0.000000642 29 6 0.000002425 -0.000000323 0.000000706 30 6 0.000001831 -0.000000282 0.000000501 31 6 0.000002996 -0.000000476 0.000000843 32 1 -0.000001850 -0.000000082 -0.000000826 33 1 -0.000002098 -0.000000389 -0.000001186 34 1 -0.000001688 0.000000938 0.000000076 35 1 -0.000000760 0.000001738 0.000001127 36 1 0.000000408 -0.000000142 0.000000057 37 1 -0.000000168 -0.000000274 -0.000000308 38 1 0.000000754 -0.000000431 -0.000000041 39 1 0.000001795 -0.000000535 0.000000295 40 1 0.000002873 -0.000000308 0.000000918 41 1 0.000001833 -0.000000214 0.000000577 42 1 -0.000000227 -0.000000709 -0.000000676 43 1 -0.000000751 -0.000000891 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= 3.68D-11 DEPred=-4.97D-12 R=-7.42D+00 Trust test=-7.42D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00113 0.00366 0.00528 0.00622 0.01024 Eigenvalues --- 0.01175 0.01279 0.01503 0.01612 0.01840 Eigenvalues --- 0.01875 0.01877 0.01937 0.02088 0.02117 Eigenvalues --- 0.02121 0.02166 0.02183 0.02186 0.02196 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02290 Eigenvalues --- 0.02314 0.02411 0.02480 0.02501 0.02514 Eigenvalues --- 0.02644 0.03593 0.04676 0.05278 0.05538 Eigenvalues --- 0.05845 0.06209 0.06455 0.07390 0.07507 Eigenvalues --- 0.07919 0.08238 0.09235 0.11976 0.12855 Eigenvalues --- 0.14790 0.15544 0.15862 0.15930 0.15984 Eigenvalues --- 0.16004 0.16007 0.16020 0.16030 0.16119 Eigenvalues --- 0.16156 0.16610 0.19831 0.21993 0.22070 Eigenvalues --- 0.22854 0.23067 0.23222 0.23657 0.23701 Eigenvalues --- 0.23938 0.24257 0.24750 0.24908 0.25008 Eigenvalues --- 0.25061 0.25498 0.25841 0.26127 0.26667 Eigenvalues --- 0.28246 0.29492 0.33330 0.33726 0.34836 Eigenvalues --- 0.34914 0.35435 0.35471 0.35804 0.35863 Eigenvalues --- 0.35878 0.35909 0.35953 0.36107 0.36274 Eigenvalues --- 0.36382 0.36464 0.36829 0.38431 0.40778 Eigenvalues --- 0.41203 0.41422 0.42061 0.42472 0.42973 Eigenvalues --- 0.44071 0.45196 0.45362 0.46242 0.46533 Eigenvalues --- 0.46902 0.47187 0.47404 0.48023 0.49687 Eigenvalues --- 0.50338 0.52094 0.52418 0.52585 0.53226 Eigenvalues --- 0.54096 0.54787 0.55679 0.56704 0.57178 Eigenvalues --- 0.60646 0.66740 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.22864680D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13360207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00005 -0.00005 -3.08059 D80 0.06187 -0.00000 0.00000 -0.00005 -0.00005 0.06183 D81 0.07225 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0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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 0.000031 0.000004 NO Predicted change in Energy=-6.287358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234395 5.337686 7.762974 2 9 0 -0.207802 7.359435 1.446866 3 9 0 3.021738 10.099792 4.842645 4 8 0 2.778005 5.894571 5.090835 5 1 0 1.833370 5.707140 5.031708 6 7 0 4.858087 6.236919 1.509920 7 7 0 4.811939 8.239445 2.552732 8 7 0 4.709561 7.232496 3.448183 9 7 0 1.913368 7.710854 8.767357 10 7 0 -0.152261 9.184179 15.913783 11 6 0 4.902499 7.589925 1.410659 12 6 0 4.726648 6.050765 2.807210 13 6 0 4.458343 7.509259 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280508 7.344775 3.255835 17 6 0 0.549335 8.051922 2.318917 18 6 0 0.526646 9.444733 2.298551 19 6 0 1.345471 10.136875 3.167227 20 6 0 2.114411 9.440416 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246375 7.099553 7.624132 23 6 0 1.783852 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071452 6.440555 12.146414 27 6 0 0.704645 6.915506 13.391569 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737168 9.179107 12.527205 30 6 0 1.103402 8.694037 11.286660 31 6 0 0.155957 8.783332 14.871024 32 1 0 5.010950 8.109756 0.473425 33 1 0 4.644226 5.110472 3.323692 34 1 0 1.264715 6.266219 3.222204 35 1 0 -0.175291 9.935745 1.632005 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621460 4.624660 9.985580 38 1 0 1.203393 5.376442 12.014758 39 1 0 0.550178 6.231382 14.212715 40 1 0 0.605572 10.239828 12.682331 41 1 0 1.261123 9.371727 10.461055 42 1 0 4.739387 8.538942 5.022763 43 1 0 5.050563 6.842228 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067178 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422271 4.155346 4.672534 7 N 6.496965 5.214898 3.451001 4.009649 4.629229 8 N 5.322985 5.310540 3.607583 2.866924 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239852 10 N 9.323482 14.581648 11.553472 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106508 12 C 5.592799 5.283176 4.841935 3.006086 3.665723 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164047 2.855207 2.971540 23 C 1.682465 8.384744 6.577339 4.416873 4.349662 24 C 2.556178 8.525364 6.045844 4.883217 4.854747 25 C 3.983755 9.747534 7.049336 6.339125 6.286188 26 C 4.667259 10.814858 8.398731 7.279534 7.192876 27 C 6.042412 11.987726 9.412369 8.616456 8.521822 28 C 6.745812 12.197493 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332989 30 C 4.996058 10.016085 6.868878 7.002110 6.969852 31 C 8.168032 13.504363 10.512571 10.529585 10.444559 32 H 8.278354 5.361524 5.196853 5.586910 6.053719 33 H 5.056296 5.667670 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150674 7.641180 5.187369 5.075187 38 H 4.375173 10.844541 8.778133 7.119590 7.019204 39 H 6.725655 12.837988 10.434146 9.396028 9.285058 40 H 7.133312 11.627293 8.204764 9.012854 8.976904 41 H 4.949786 9.352147 5.932653 6.575014 6.575293 42 H 4.902222 6.217150 2.327878 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016692 16 C 4.132147 3.710229 3.436278 5.559802 12.870892 17 C 4.744898 4.273129 4.387959 6.599946 13.659964 18 C 5.447329 4.458819 4.869541 6.839209 13.634638 19 C 5.504071 3.999281 4.453253 6.129399 12.869557 20 C 4.924739 3.311680 3.460417 5.026434 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834338 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292258 10.453037 9.461619 3.706819 4.818507 27 C 12.604965 11.666321 10.724307 4.845299 3.498961 28 C 12.989681 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394422 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980590 4.113954 3.584930 5.766840 13.099560 35 H 6.247488 5.347676 5.870931 7.760533 14.301557 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859631 7.686009 3.330747 7.686279 38 H 11.155664 10.523703 9.440570 4.061916 5.615964 39 H 13.413393 12.575775 11.583516 5.805088 3.479377 40 H 12.606742 11.149163 10.543067 4.840771 3.482956 41 H 10.143372 8.742535 8.102370 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956541 43 H 4.001486 3.235007 2.078149 4.640116 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219099 5.638880 4.715266 5.817287 24 C 8.978289 7.630362 5.692626 4.776313 5.735545 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036590 8.126104 7.271987 8.210274 27 C 12.712946 11.355745 9.360293 8.528435 9.402713 28 C 12.953871 11.779711 9.619588 8.810673 9.554590 29 C 11.977189 10.962700 8.704441 7.910416 8.548423 30 C 10.638965 9.592490 7.365537 6.540515 7.221709 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439708 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274033 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547646 5.658867 6.776454 38 H 11.446825 9.881649 8.164362 7.315459 8.345298 39 H 13.589737 12.147472 10.237265 9.412690 10.330592 40 H 12.350553 11.491281 9.156496 8.403660 8.920467 41 H 9.916859 9.034379 6.731679 5.930813 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272722 23 C 6.412589 7.605928 8.200545 7.762835 6.632991 24 C 6.523797 7.609641 7.973389 7.367837 6.278664 25 C 7.825338 8.822350 9.066337 8.400006 7.389376 26 C 8.938887 9.972403 10.310301 9.714096 8.695065 27 C 10.161151 11.131900 11.379092 10.738950 9.776885 28 C 10.400106 11.269744 11.346630 10.612499 9.732241 29 C 9.466694 10.272049 10.234269 9.428496 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342850 31 C 11.757834 12.579551 12.595314 11.841701 11.014330 32 H 4.716270 4.828581 5.022174 4.980112 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266687 8.466009 9.139045 8.772151 7.657688 38 H 8.977695 10.079450 10.555267 10.047921 8.986049 39 H 11.037492 12.032323 12.339914 11.742579 10.769491 40 H 9.884114 10.592000 10.414476 9.544384 8.797488 41 H 7.484925 8.279066 8.195808 7.334336 6.465831 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943981 11.274488 33 H 4.641714 5.310359 6.705440 7.293080 8.742450 34 H 3.872022 4.586400 6.223314 6.563965 7.929504 35 H 6.001623 7.057905 9.137987 8.878774 9.910481 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189524 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077347 5.891521 7.085112 43 H 2.822327 3.551091 5.273403 5.467324 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432399 13.669269 13.856631 12.833641 11.512443 33 H 9.611152 10.960866 11.502314 10.794607 9.422750 34 H 8.928005 10.205451 10.584653 9.764542 8.423525 35 H 11.150045 12.173063 12.087962 10.959492 9.817803 36 H 6.237207 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205864 5.250780 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282716 9.431416 9.542932 8.529022 7.244367 43 H 7.790623 9.043865 9.407605 8.602457 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969135 4.998869 3.573114 0.000000 35 H 13.293208 5.619043 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682492 7.331703 6.968877 10.060723 38 H 4.567524 12.456759 9.351187 8.837673 11.423203 39 H 2.664813 14.566909 11.687107 11.013769 13.134796 40 H 2.667191 13.153021 11.410747 10.281928 11.082054 41 H 4.584258 10.742742 8.974721 7.876875 8.962897 42 H 10.865348 4.577600 3.827571 4.525553 6.132076 43 H 10.783309 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449417 10.359996 8.868508 43 H 3.377195 6.095174 7.739851 9.860266 9.135316 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764765 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066708377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714647368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2905 848. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000605 -0.000000166 -0.000000388 2 9 -0.000001824 0.000001795 0.000000723 3 9 0.000000292 -0.000000023 0.000000110 4 8 -0.000001222 0.000000016 -0.000000477 5 1 -0.000001329 0.000000442 -0.000000190 6 7 -0.000002214 -0.000000197 -0.000001081 7 7 -0.000001133 -0.000000334 -0.000000746 8 7 -0.000001252 -0.000000467 -0.000000877 9 7 0.000000661 -0.000000204 0.000000085 10 7 0.000003490 -0.000000527 0.000001002 11 6 -0.000001765 -0.000000165 -0.000000869 12 6 -0.000001925 -0.000000333 -0.000001045 13 6 -0.000000694 -0.000000575 -0.000000722 14 6 -0.000000677 -0.000000036 -0.000000262 15 6 -0.000000681 0.000000520 0.000000094 16 6 -0.000001291 0.000000920 0.000000205 17 6 -0.000001288 0.000001335 0.000000578 18 6 -0.000000738 0.000001381 0.000000820 19 6 -0.000000172 0.000000843 0.000000714 20 6 -0.000000172 0.000000534 0.000000288 21 6 -0.000000035 -0.000000139 -0.000000138 22 6 0.000000050 -0.000000115 -0.000000105 23 6 -0.000000030 -0.000000236 -0.000000216 24 6 0.000000580 -0.000000260 0.000000081 25 6 0.000001237 -0.000000313 0.000000242 26 6 0.000001229 -0.000000402 0.000000157 27 6 0.000001816 -0.000000431 0.000000369 28 6 0.000002408 -0.000000437 0.000000611 29 6 0.000002388 -0.000000348 0.000000720 30 6 0.000001817 -0.000000294 0.000000518 31 6 0.000002996 -0.000000496 0.000000811 32 1 -0.000001847 -0.000000084 -0.000000829 33 1 -0.000002114 -0.000000396 -0.000001179 34 1 -0.000001689 0.000000929 0.000000089 35 1 -0.000000786 0.000001751 0.000001108 36 1 0.000000412 -0.000000125 0.000000063 37 1 -0.000000172 -0.000000285 -0.000000286 38 1 0.000000783 -0.000000446 -0.000000050 39 1 0.000001806 -0.000000535 0.000000300 40 1 0.000002863 -0.000000318 0.000000915 41 1 0.000001814 -0.000000212 0.000000565 42 1 -0.000000238 -0.000000682 -0.000000664 43 1 -0.000000745 -0.000000885 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 DE= -5.91D-12 DEPred=-6.29D-12 R= 9.40D-01 Trust test= 9.40D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00344 0.00541 0.00630 0.01032 Eigenvalues --- 0.01183 0.01284 0.01500 0.01614 0.01840 Eigenvalues --- 0.01876 0.01879 0.01942 0.02088 0.02117 Eigenvalues --- 0.02121 0.02164 0.02183 0.02187 0.02198 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02290 Eigenvalues --- 0.02304 0.02406 0.02480 0.02500 0.02513 Eigenvalues --- 0.02645 0.03590 0.04688 0.05290 0.05531 Eigenvalues --- 0.05920 0.06210 0.06481 0.07352 0.07511 Eigenvalues --- 0.07916 0.08239 0.09241 0.11977 0.12859 Eigenvalues --- 0.14723 0.15534 0.15888 0.15930 0.15983 Eigenvalues --- 0.16004 0.16007 0.16020 0.16030 0.16119 Eigenvalues --- 0.16164 0.16605 0.19801 0.21947 0.22043 Eigenvalues --- 0.22893 0.23075 0.23238 0.23656 0.23700 Eigenvalues --- 0.23938 0.24248 0.24767 0.24905 0.25008 Eigenvalues --- 0.25064 0.25489 0.25842 0.26136 0.26686 Eigenvalues --- 0.28255 0.29496 0.33324 0.33670 0.34836 Eigenvalues --- 0.34914 0.35445 0.35470 0.35805 0.35865 Eigenvalues --- 0.35879 0.35909 0.35954 0.36108 0.36278 Eigenvalues --- 0.36387 0.36459 0.36853 0.38585 0.40774 Eigenvalues --- 0.41181 0.41440 0.42074 0.42477 0.42973 Eigenvalues --- 0.44050 0.45214 0.45385 0.46244 0.46530 Eigenvalues --- 0.46897 0.47183 0.47411 0.48008 0.49694 Eigenvalues --- 0.50349 0.52084 0.52444 0.52591 0.53274 Eigenvalues --- 0.54109 0.54811 0.55717 0.56701 0.57227 Eigenvalues --- 0.60693 0.66972 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.69735853D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97503140D-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 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-6.506741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234377 5.337686 7.762970 2 9 0 -0.207795 7.359460 1.446854 3 9 0 3.021752 10.099790 4.842648 4 8 0 2.777988 5.894571 5.090832 5 1 0 1.833352 5.707146 5.031703 6 7 0 4.858083 6.236907 1.509923 7 7 0 4.811949 8.239432 2.552738 8 7 0 4.709558 7.232483 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152250 9.184175 15.913788 11 6 0 4.902507 7.589913 1.410665 12 6 0 4.726638 6.050753 2.807212 13 6 0 4.458338 7.509247 4.837491 14 6 0 2.967649 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280508 7.344787 3.255829 17 6 0 0.549343 8.051941 2.318909 18 6 0 0.526665 9.444752 2.298544 19 6 0 1.345492 10.136887 3.167224 20 6 0 2.114424 9.440422 4.052142 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783837 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071509 6.440559 12.146429 27 6 0 0.704705 6.915509 13.391585 28 6 0 0.535428 8.288952 13.586162 29 6 0 0.737113 9.179101 12.527194 30 6 0 1.103345 8.694032 11.286647 31 6 0 0.155965 8.783328 14.871028 32 1 0 5.010967 8.109744 0.473432 33 1 0 4.644205 5.110460 3.323694 34 1 0 1.264707 6.266232 3.222197 35 1 0 -0.175266 9.935770 1.631996 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621438 4.624661 9.985578 38 1 0 1.203498 5.376450 12.014783 39 1 0 0.550285 6.231388 14.212742 40 1 0 0.605473 10.239818 12.682310 41 1 0 1.261021 9.371719 10.461031 42 1 0 4.739389 8.538928 5.022768 43 1 0 5.050553 6.842212 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726402 4.190859 4.239853 10 N 9.323481 14.581661 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575085 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268502 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853886 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384753 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045844 4.883217 4.854749 25 C 3.983754 9.747545 7.049337 6.339125 6.286190 26 C 4.667258 10.814892 8.398728 7.279534 7.192887 27 C 6.042411 11.987758 9.412368 8.616456 8.521831 28 C 6.745810 12.197505 9.268764 9.106743 9.029346 29 C 6.300484 11.268446 8.069665 8.381694 8.332982 30 C 4.996058 10.016072 6.868884 7.002110 6.969844 31 C 8.168031 13.504375 10.512574 10.529585 10.444560 32 H 8.278353 5.361526 5.196856 5.586911 6.053722 33 H 5.056291 5.667666 5.461958 2.687075 3.342787 34 H 4.735090 2.552499 4.517659 2.433095 1.977434 35 H 8.033530 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150684 7.641180 5.187370 5.075190 38 H 4.375171 10.844593 8.778127 7.119590 7.019222 39 H 6.725654 12.838034 10.434144 9.396029 9.285072 40 H 7.133311 11.627267 8.204774 9.012854 8.976892 41 H 4.949786 9.352111 5.932663 6.575012 6.575276 42 H 4.902219 6.217148 2.327877 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132147 3.710230 3.436277 5.559806 12.870900 17 C 4.744897 4.273130 4.387958 6.599952 13.659976 18 C 5.447328 4.458820 4.869539 6.839216 13.634651 19 C 5.504071 3.999282 4.453252 6.129404 12.869568 20 C 4.924739 3.311681 3.460416 5.026437 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858942 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292249 10.453025 9.461604 3.706818 4.818507 27 C 12.604957 11.666312 10.724294 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045175 2.586923 29 C 12.125146 10.815592 10.099406 4.204246 3.501430 30 C 10.757317 9.499557 8.751135 2.823046 4.819460 31 C 14.391432 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980590 4.113955 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301574 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686274 38 H 11.155647 10.523682 9.440545 4.061912 5.615965 39 H 13.413380 12.575759 11.583497 5.805087 3.479377 40 H 12.606753 11.149180 10.543083 4.840774 3.482956 41 H 10.143384 8.742555 8.102390 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235006 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708314 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714333 5.315849 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817291 24 C 8.978288 7.630359 5.692622 4.776312 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456622 10.036577 8.126086 7.271984 8.210285 27 C 12.712939 11.355734 9.360278 8.528433 9.402723 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977197 10.962706 8.704450 7.910419 8.548421 30 C 10.638973 9.592497 7.365549 6.540518 7.221706 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439708 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274035 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446808 9.881627 8.164333 7.315453 8.345313 39 H 13.589725 12.147455 10.237243 9.412687 10.330606 40 H 12.350566 11.491293 9.156515 8.403664 8.920461 41 H 9.916874 9.034393 6.731704 5.930818 6.489237 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067883 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762841 6.632995 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400014 7.389380 26 C 8.938908 9.972430 10.310329 9.714115 8.695075 27 C 10.161170 11.131926 11.379118 10.738968 9.776895 28 C 10.400114 11.269754 11.346642 10.612509 9.732248 29 C 9.466688 10.272042 10.234263 9.428495 8.590214 30 C 8.145298 9.007749 9.037818 8.250182 7.342850 31 C 11.757842 12.579562 12.595327 11.841711 11.014337 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038723 5.140992 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466017 9.139053 8.772156 7.657692 38 H 8.977725 10.079491 10.555306 10.047946 8.986061 39 H 11.037519 12.032360 12.339951 11.742604 10.769504 40 H 9.884099 10.591980 10.414458 9.544374 8.797486 41 H 7.484903 8.279037 8.195780 7.334319 6.465823 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605956 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641712 5.310356 6.705435 7.293076 8.742445 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137997 8.878784 9.910493 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189518 4.830578 2.704525 2.735813 2.158879 39 H 8.136260 6.858586 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077343 5.891517 7.085108 43 H 2.822327 3.551087 5.273396 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432392 13.669264 13.856632 12.833649 11.512451 33 H 9.611138 10.960853 11.502309 10.794611 9.422755 34 H 8.928025 10.205470 10.584659 9.764534 8.423515 35 H 11.150078 12.173096 12.087977 10.959485 9.817792 36 H 6.237204 7.306139 7.293622 6.204550 4.908586 37 H 2.875619 4.205861 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282695 9.431398 9.542929 8.529036 7.244381 43 H 7.790596 9.043841 9.407599 8.602469 7.276786 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998871 3.573110 0.000000 35 H 13.293224 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508190 5.822334 37 H 6.581014 10.682492 7.331700 6.968883 10.060733 38 H 4.567524 12.456745 9.351163 8.837705 11.423250 39 H 2.664813 14.566900 11.687089 11.013796 13.134841 40 H 2.667191 13.153034 11.410757 10.281912 11.082032 41 H 4.584259 10.742757 8.974734 7.876851 8.962864 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527481 6.311461 4.945258 4.291012 0.000000 41 H 4.100976 4.784403 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449383 10.359969 8.868533 43 H 3.377195 6.095169 7.739806 9.860231 9.135340 41 42 43 41 H 0.000000 42 H 6.509017 0.000000 43 H 6.764799 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): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065171777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713110775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2202 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2492 1709. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000615 -0.000000162 -0.000000350 2 9 -0.000001833 0.000001772 0.000000703 3 9 0.000000349 0.000000013 0.000000149 4 8 -0.000001256 0.000000055 -0.000000461 5 1 -0.000001325 0.000000410 -0.000000191 6 7 -0.000002272 -0.000000160 -0.000001087 7 7 -0.000001116 -0.000000364 -0.000000745 8 7 -0.000001259 -0.000000431 -0.000000870 9 7 0.000000625 -0.000000188 0.000000092 10 7 0.000003490 -0.000000536 0.000000983 11 6 -0.000001748 -0.000000184 -0.000000907 12 6 -0.000001866 -0.000000344 -0.000001026 13 6 -0.000000701 -0.000000558 -0.000000739 14 6 -0.000000692 0.000000021 -0.000000344 15 6 -0.000000678 0.000000380 0.000000126 16 6 -0.000001220 0.000000940 0.000000266 17 6 -0.000001286 0.000001391 0.000000607 18 6 -0.000000766 0.000001343 0.000000816 19 6 -0.000000239 0.000000994 0.000000613 20 6 -0.000000218 0.000000408 0.000000323 21 6 -0.000000040 -0.000000093 -0.000000101 22 6 0.000000032 -0.000000176 -0.000000077 23 6 0.000000001 -0.000000261 -0.000000246 24 6 0.000000641 -0.000000247 0.000000035 25 6 0.000001212 -0.000000310 0.000000233 26 6 0.000001221 -0.000000423 0.000000165 27 6 0.000001785 -0.000000481 0.000000360 28 6 0.000002398 -0.000000432 0.000000643 29 6 0.000002427 -0.000000321 0.000000707 30 6 0.000001833 -0.000000283 0.000000499 31 6 0.000002996 -0.000000476 0.000000843 32 1 -0.000001850 -0.000000081 -0.000000827 33 1 -0.000002097 -0.000000388 -0.000001186 34 1 -0.000001689 0.000000939 0.000000076 35 1 -0.000000759 0.000001737 0.000001128 36 1 0.000000407 -0.000000142 0.000000057 37 1 -0.000000168 -0.000000274 -0.000000309 38 1 0.000000752 -0.000000431 -0.000000040 39 1 0.000001794 -0.000000535 0.000000294 40 1 0.000002874 -0.000000308 0.000000918 41 1 0.000001834 -0.000000214 0.000000578 42 1 -0.000000225 -0.000000710 -0.000000676 43 1 -0.000000751 -0.000000891 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= 2.23D-11 DEPred=-6.51D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00114 0.00367 0.00527 0.00622 0.01022 Eigenvalues --- 0.01175 0.01277 0.01503 0.01612 0.01840 Eigenvalues --- 0.01874 0.01878 0.01940 0.02089 0.02117 Eigenvalues --- 0.02121 0.02163 0.02183 0.02185 0.02195 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02291 Eigenvalues --- 0.02316 0.02417 0.02480 0.02502 0.02516 Eigenvalues --- 0.02645 0.03593 0.04676 0.05280 0.05539 Eigenvalues --- 0.05850 0.06205 0.06453 0.07398 0.07505 Eigenvalues --- 0.07919 0.08238 0.09234 0.11981 0.12859 Eigenvalues --- 0.14785 0.15542 0.15855 0.15929 0.15983 Eigenvalues --- 0.16004 0.16007 0.16020 0.16030 0.16118 Eigenvalues --- 0.16157 0.16612 0.19831 0.21993 0.22072 Eigenvalues --- 0.22847 0.23061 0.23218 0.23657 0.23702 Eigenvalues --- 0.23937 0.24261 0.24750 0.24904 0.25004 Eigenvalues --- 0.25065 0.25496 0.25842 0.26143 0.26681 Eigenvalues --- 0.28269 0.29528 0.33332 0.33726 0.34832 Eigenvalues --- 0.34912 0.35437 0.35470 0.35804 0.35863 Eigenvalues --- 0.35878 0.35909 0.35953 0.36109 0.36278 Eigenvalues --- 0.36385 0.36463 0.36823 0.38416 0.40783 Eigenvalues --- 0.41220 0.41423 0.42068 0.42488 0.42973 Eigenvalues --- 0.44075 0.45199 0.45366 0.46243 0.46535 Eigenvalues --- 0.46895 0.47182 0.47415 0.47999 0.49699 Eigenvalues --- 0.50354 0.52101 0.52427 0.52586 0.53228 Eigenvalues --- 0.54041 0.54766 0.55681 0.56735 0.57182 Eigenvalues --- 0.60646 0.66688 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.20496978D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14460020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00006 -0.00006 -3.08059 D80 0.06188 -0.00000 0.00000 -0.00005 -0.00005 0.06182 D81 0.07225 -0.00000 0.00000 -0.00006 -0.00006 0.07220 D82 -3.06852 -0.00000 0.00000 -0.00006 -0.00006 -3.06858 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-8.185351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234396 5.337686 7.762974 2 9 0 -0.207802 7.359433 1.446867 3 9 0 3.021737 10.099792 4.842644 4 8 0 2.778006 5.894571 5.090835 5 1 0 1.833371 5.707139 5.031708 6 7 0 4.858087 6.236919 1.509919 7 7 0 4.811939 8.239445 2.552732 8 7 0 4.709561 7.232496 3.448183 9 7 0 1.913368 7.710854 8.767357 10 7 0 -0.152261 9.184179 15.913782 11 6 0 4.902498 7.589925 1.410659 12 6 0 4.726648 6.050765 2.807209 13 6 0 4.458343 7.509260 4.837487 14 6 0 2.967657 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158666 16 6 0 1.280508 7.344774 3.255836 17 6 0 0.549334 8.051921 2.318917 18 6 0 0.526644 9.444732 2.298551 19 6 0 1.345470 10.136875 3.167228 20 6 0 2.114411 9.440416 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246375 7.099553 7.624132 23 6 0 1.783852 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071449 6.440555 12.146413 27 6 0 0.704642 6.915506 13.391568 28 6 0 0.535423 8.288954 13.586159 29 6 0 0.737171 9.179107 12.527206 30 6 0 1.103405 8.694037 11.286660 31 6 0 0.155957 8.783332 14.871023 32 1 0 5.010949 8.109756 0.473425 33 1 0 4.644227 5.110473 3.323692 34 1 0 1.264715 6.266218 3.222205 35 1 0 -0.175293 9.935743 1.632006 36 1 0 2.629786 8.888797 6.625503 37 1 0 1.621462 4.624660 9.985580 38 1 0 1.203387 5.376441 12.014756 39 1 0 0.550172 6.231381 14.212713 40 1 0 0.605577 10.239829 12.682332 41 1 0 1.261129 9.371727 10.461056 42 1 0 4.739387 8.538942 5.022762 43 1 0 5.050564 6.842229 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067178 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785163 4.443821 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422271 4.155346 4.672533 7 N 6.496965 5.214898 3.451001 4.009649 4.629229 8 N 5.322985 5.310540 3.607583 2.866924 3.620323 9 N 2.596877 7.629707 4.726402 4.190859 4.239852 10 N 9.323482 14.581647 11.553472 11.685212 11.595348 11 C 7.248672 5.115623 4.649216 4.575083 5.106508 12 C 5.592799 5.283176 4.841935 3.006086 3.665723 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312230 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164047 2.855207 2.971540 23 C 1.682465 8.384743 6.577339 4.416873 4.349662 24 C 2.556178 8.525363 6.045844 4.883217 4.854747 25 C 3.983755 9.747533 7.049336 6.339125 6.286188 26 C 4.667259 10.814856 8.398731 7.279534 7.192875 27 C 6.042412 11.987723 9.412369 8.616456 8.521822 28 C 6.745812 12.197492 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069658 8.381694 8.332989 30 C 4.996058 10.016085 6.868878 7.002110 6.969852 31 C 8.168032 13.504362 10.512571 10.529585 10.444559 32 H 8.278354 5.361524 5.196853 5.586909 6.053719 33 H 5.056296 5.667670 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033523 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150673 7.641180 5.187369 5.075187 38 H 4.375173 10.844538 8.778133 7.119590 7.019203 39 H 6.725655 12.837985 10.434147 9.396028 9.285057 40 H 7.133312 11.627293 8.204764 9.012854 8.976904 41 H 4.949786 9.352149 5.932653 6.575014 6.575294 42 H 4.902222 6.217150 2.327878 3.293076 4.057600 43 H 3.936375 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284729 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686301 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016692 16 C 4.132147 3.710229 3.436278 5.559801 12.870891 17 C 4.744898 4.273129 4.387959 6.599946 13.659963 18 C 5.447329 4.458819 4.869541 6.839209 13.634637 19 C 5.504071 3.999281 4.453253 6.129399 12.869556 20 C 4.924739 3.311680 3.460417 5.026434 12.078987 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292258 10.453037 9.461620 3.706819 4.818507 27 C 12.604966 11.666322 10.724308 4.845299 3.498961 28 C 12.989681 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815582 10.099398 4.204244 3.501431 30 C 10.757310 9.499546 8.751125 2.823044 4.819460 31 C 14.391433 13.180071 12.394422 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075218 34 H 3.980590 4.113954 3.584930 5.766840 13.099560 35 H 6.247488 5.347676 5.870931 7.760532 14.301556 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214768 8.859631 7.686009 3.330747 7.686279 38 H 11.155665 10.523704 9.440571 4.061916 5.615964 39 H 13.413394 12.575776 11.583517 5.805088 3.479377 40 H 12.606742 11.149162 10.543067 4.840771 3.482956 41 H 10.143371 8.742534 8.102369 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956541 43 H 4.001486 3.235007 2.078149 4.640116 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072295 3.708317 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219099 5.638880 4.715266 5.817287 24 C 8.978289 7.630363 5.692626 4.776313 5.735545 25 C 10.332508 9.055301 7.011594 6.142262 7.006707 26 C 11.456632 10.036591 8.126105 7.271987 8.210273 27 C 12.712947 11.355746 9.360294 8.528435 9.402712 28 C 12.953871 11.779712 9.619588 8.810673 9.554590 29 C 11.977189 10.962700 8.704440 7.910416 8.548423 30 C 10.638965 9.592490 7.365537 6.540515 7.221709 31 C 14.322544 13.186878 10.991161 10.203523 10.906534 32 H 1.077216 3.125191 4.439708 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274033 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663324 37 H 9.648175 7.950156 6.547647 5.658867 6.776454 38 H 11.446826 9.881650 8.164364 7.315459 8.345297 39 H 13.589738 12.147473 10.237267 9.412690 10.330591 40 H 12.350552 11.491281 9.156495 8.403660 8.920467 41 H 9.916858 9.034378 6.731678 5.930813 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272722 23 C 6.412588 7.605927 8.200545 7.762835 6.632991 24 C 6.523796 7.609641 7.973388 7.367836 6.278663 25 C 7.825338 8.822349 9.066336 8.400005 7.389375 26 C 8.938886 9.972401 10.310300 9.714095 8.695064 27 C 10.161149 11.131898 11.379090 10.738948 9.776884 28 C 10.400106 11.269743 11.346629 10.612498 9.732241 29 C 9.466694 10.272049 10.234268 9.428496 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342850 31 C 11.757833 12.579550 12.595313 11.841700 11.014330 32 H 4.716270 4.828581 5.022174 4.980112 4.792475 33 H 4.038727 5.140995 6.065575 6.014233 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266687 8.466008 9.139045 8.772150 7.657688 38 H 8.977693 10.079448 10.555264 10.047919 8.986048 39 H 11.037490 12.032321 12.339912 11.742577 10.769490 40 H 9.884114 10.592001 10.414477 9.544384 8.797488 41 H 7.484926 8.279068 8.195809 7.334337 6.465831 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943981 11.274488 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586400 6.223314 6.563964 7.929504 35 H 6.001623 7.057905 9.137986 8.878773 9.910480 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189524 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056707 2.659370 2.141743 42 H 2.688785 3.879958 6.077347 5.891522 7.085112 43 H 2.822328 3.551091 5.273403 5.467325 6.788730 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432399 13.669270 13.856631 12.833640 11.512443 33 H 9.611153 10.960867 11.502314 10.794607 9.422750 34 H 8.928004 10.205450 10.584653 9.764542 8.423525 35 H 11.150043 12.173061 12.087961 10.959492 9.817803 36 H 6.237207 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205864 5.250781 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282717 9.431417 9.542933 8.529022 7.244366 43 H 7.790625 9.043867 9.407606 8.602457 7.276771 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998869 3.573114 0.000000 35 H 13.293207 5.619042 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682492 7.331704 6.968876 10.060722 38 H 4.567524 12.456760 9.351188 8.837671 11.423200 39 H 2.664813 14.566910 11.687108 11.013767 13.134793 40 H 2.667191 13.153020 11.410746 10.281929 11.082055 41 H 4.584258 10.742742 8.974720 7.876876 8.962898 42 H 10.865349 4.577600 3.827571 4.525553 6.132076 43 H 10.783310 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589030 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449419 10.359998 8.868507 43 H 3.377195 6.095175 7.739853 9.860268 9.135315 41 42 43 41 H 0.000000 42 H 6.508982 0.000000 43 H 6.764763 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066881069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714820058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2636 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2838. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2479 2420. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000606 -0.000000168 -0.000000388 2 9 -0.000001823 0.000001796 0.000000723 3 9 0.000000289 -0.000000027 0.000000108 4 8 -0.000001221 0.000000008 -0.000000480 5 1 -0.000001329 0.000000444 -0.000000188 6 7 -0.000002209 -0.000000198 -0.000001084 7 7 -0.000001132 -0.000000335 -0.000000747 8 7 -0.000001253 -0.000000472 -0.000000879 9 7 0.000000665 -0.000000205 0.000000083 10 7 0.000003491 -0.000000526 0.000001003 11 6 -0.000001768 -0.000000160 -0.000000870 12 6 -0.000001929 -0.000000331 -0.000001042 13 6 -0.000000695 -0.000000577 -0.000000718 14 6 -0.000000680 -0.000000030 -0.000000258 15 6 -0.000000677 0.000000522 0.000000093 16 6 -0.000001294 0.000000922 0.000000200 17 6 -0.000001289 0.000001333 0.000000578 18 6 -0.000000737 0.000001383 0.000000821 19 6 -0.000000168 0.000000835 0.000000720 20 6 -0.000000169 0.000000542 0.000000285 21 6 -0.000000034 -0.000000143 -0.000000142 22 6 0.000000051 -0.000000110 -0.000000103 23 6 -0.000000029 -0.000000234 -0.000000218 24 6 0.000000575 -0.000000261 0.000000088 25 6 0.000001238 -0.000000313 0.000000241 26 6 0.000001230 -0.000000402 0.000000154 27 6 0.000001817 -0.000000428 0.000000371 28 6 0.000002409 -0.000000438 0.000000608 29 6 0.000002385 -0.000000348 0.000000721 30 6 0.000001815 -0.000000297 0.000000518 31 6 0.000002994 -0.000000496 0.000000811 32 1 -0.000001847 -0.000000085 -0.000000829 33 1 -0.000002116 -0.000000395 -0.000001178 34 1 -0.000001689 0.000000928 0.000000092 35 1 -0.000000787 0.000001752 0.000001107 36 1 0.000000411 -0.000000123 0.000000064 37 1 -0.000000173 -0.000000286 -0.000000285 38 1 0.000000785 -0.000000447 -0.000000051 39 1 0.000001807 -0.000000535 0.000000300 40 1 0.000002862 -0.000000318 0.000000914 41 1 0.000001813 -0.000000211 0.000000564 42 1 -0.000000239 -0.000000679 -0.000000664 43 1 -0.000000744 -0.000000884 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000018 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= -3.00D-11 DEPred=-8.19D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00342 0.00541 0.00631 0.01031 Eigenvalues --- 0.01184 0.01282 0.01500 0.01614 0.01840 Eigenvalues --- 0.01877 0.01879 0.01946 0.02089 0.02117 Eigenvalues --- 0.02121 0.02161 0.02183 0.02187 0.02198 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02290 Eigenvalues --- 0.02305 0.02411 0.02481 0.02501 0.02515 Eigenvalues --- 0.02647 0.03590 0.04689 0.05293 0.05532 Eigenvalues --- 0.05933 0.06206 0.06482 0.07355 0.07510 Eigenvalues --- 0.07915 0.08239 0.09241 0.11981 0.12862 Eigenvalues --- 0.14708 0.15530 0.15887 0.15929 0.15983 Eigenvalues --- 0.16004 0.16007 0.16020 0.16030 0.16119 Eigenvalues --- 0.16166 0.16607 0.19798 0.21942 0.22041 Eigenvalues --- 0.22892 0.23068 0.23240 0.23656 0.23701 Eigenvalues --- 0.23938 0.24250 0.24769 0.24900 0.25005 Eigenvalues --- 0.25069 0.25488 0.25842 0.26151 0.26701 Eigenvalues --- 0.28276 0.29530 0.33325 0.33667 0.34835 Eigenvalues --- 0.34913 0.35448 0.35469 0.35805 0.35865 Eigenvalues --- 0.35879 0.35909 0.35954 0.36109 0.36281 Eigenvalues --- 0.36389 0.36458 0.36851 0.38590 0.40781 Eigenvalues --- 0.41196 0.41445 0.42080 0.42494 0.42974 Eigenvalues --- 0.44052 0.45221 0.45387 0.46246 0.46531 Eigenvalues --- 0.46887 0.47177 0.47421 0.47983 0.49705 Eigenvalues --- 0.50366 0.52089 0.52458 0.52594 0.53282 Eigenvalues --- 0.54068 0.54794 0.55725 0.56727 0.57238 Eigenvalues --- 0.60700 0.66960 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.29052097D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89483681D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 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2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 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2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 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0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.400924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234375 5.337686 7.762970 2 9 0 -0.207795 7.359462 1.446854 3 9 0 3.021753 10.099790 4.842648 4 8 0 2.777987 5.894571 5.090832 5 1 0 1.833350 5.707147 5.031703 6 7 0 4.858083 6.236906 1.509923 7 7 0 4.811950 8.239431 2.552738 8 7 0 4.709558 7.232482 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152250 9.184174 15.913789 11 6 0 4.902508 7.589912 1.410665 12 6 0 4.726637 6.050751 2.807212 13 6 0 4.458338 7.509246 4.837492 14 6 0 2.967649 7.287503 5.177276 15 6 0 2.070907 8.054739 4.158663 16 6 0 1.280508 7.344789 3.255829 17 6 0 0.549344 8.051942 2.318908 18 6 0 0.526666 9.444753 2.298543 19 6 0 1.345493 10.136888 3.167224 20 6 0 2.114425 9.440423 4.052142 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783836 5.497919 9.376050 24 6 0 1.659219 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071514 6.440559 12.146430 27 6 0 0.704711 6.915510 13.391587 28 6 0 0.535428 8.288952 13.586162 29 6 0 0.737108 9.179101 12.527193 30 6 0 1.103340 8.694032 11.286646 31 6 0 0.155965 8.783328 14.871028 32 1 0 5.010968 8.109743 0.473432 33 1 0 4.644204 5.110459 3.323694 34 1 0 1.264707 6.266233 3.222196 35 1 0 -0.175264 9.935772 1.631995 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621436 4.624662 9.985577 38 1 0 1.203507 5.376451 12.014785 39 1 0 0.550295 6.231388 14.212745 40 1 0 0.605465 10.239817 12.682308 41 1 0 1.261012 9.371719 10.461029 42 1 0 4.739390 8.538927 5.022768 43 1 0 5.050552 6.842210 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443823 4.554488 0.964864 0.000000 6 N 6.840543 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607584 2.866924 3.620323 9 N 2.596878 7.629715 4.726402 4.190859 4.239854 10 N 9.323481 14.581662 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575085 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268502 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853886 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384754 6.577339 4.416873 4.349665 24 C 2.556178 8.525374 6.045844 4.883217 4.854749 25 C 3.983754 9.747546 7.049337 6.339125 6.286190 26 C 4.667258 10.814895 8.398728 7.279534 7.192888 27 C 6.042410 11.987761 9.412368 8.616456 8.521832 28 C 6.745810 12.197506 9.268764 9.106743 9.029346 29 C 6.300484 11.268444 8.069665 8.381694 8.332981 30 C 4.996058 10.016070 6.868884 7.002110 6.969843 31 C 8.168031 13.504376 10.512574 10.529585 10.444560 32 H 8.278353 5.361526 5.196856 5.586911 6.053722 33 H 5.056291 5.667665 5.461958 2.687075 3.342787 34 H 4.735090 2.552499 4.517659 2.433095 1.977434 35 H 8.033530 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150684 7.641180 5.187370 5.075190 38 H 4.375171 10.844597 8.778126 7.119590 7.019224 39 H 6.725654 12.838038 10.434143 9.396029 9.285074 40 H 7.133311 11.627264 8.204774 9.012854 8.976891 41 H 4.949786 9.352108 5.932664 6.575012 6.575275 42 H 4.902218 6.217148 2.327877 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113928 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132147 3.710230 3.436277 5.559807 12.870901 17 C 4.744897 4.273130 4.387957 6.599953 13.659977 18 C 5.447328 4.458820 4.869539 6.839216 13.634652 19 C 5.504071 3.999282 4.453252 6.129404 12.869569 20 C 4.924739 3.311681 3.460416 5.026438 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952543 6.834334 2.298776 7.751060 24 C 8.858941 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292248 10.453024 9.461603 3.706818 4.818507 27 C 12.604956 11.666311 10.724293 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045175 2.586923 29 C 12.125146 10.815593 10.099407 4.204246 3.501430 30 C 10.757317 9.499558 8.751136 2.823047 4.819460 31 C 14.391432 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980590 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760541 14.301575 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686274 38 H 11.155646 10.523680 9.440543 4.061912 5.615965 39 H 13.413379 12.575758 11.583495 5.805086 3.479377 40 H 12.606754 11.149181 10.543085 4.840774 3.482956 41 H 10.143385 8.742556 8.102392 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235006 2.078150 4.640111 11.908882 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714333 5.315849 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638875 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776312 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456622 10.036576 8.126085 7.271984 8.210286 27 C 12.712938 11.355733 9.360277 8.528433 9.402724 28 C 12.953871 11.779708 9.619584 8.810673 9.554596 29 C 11.977198 10.962706 8.704451 7.910419 8.548421 30 C 10.638974 9.592497 7.365550 6.540518 7.221706 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439708 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364208 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776459 38 H 11.446807 9.881625 8.164330 7.315453 8.345314 39 H 13.589724 12.147454 10.237241 9.412687 10.330607 40 H 12.350567 11.491294 9.156517 8.403664 8.920461 41 H 9.916875 9.034395 6.731706 5.930818 6.489236 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468180 4.272725 23 C 6.412595 7.605936 8.200554 7.762841 6.632995 24 C 6.523803 7.609650 7.973398 7.367844 6.278667 25 C 7.825346 8.822360 9.066347 8.400014 7.389381 26 C 8.938910 9.972432 10.310331 9.714117 8.695076 27 C 10.161172 11.131928 11.379121 10.738970 9.776896 28 C 10.400114 11.269755 11.346643 10.612509 9.732248 29 C 9.466688 10.272041 10.234263 9.428495 8.590214 30 C 8.145298 9.007748 9.037817 8.250181 7.342849 31 C 11.757842 12.579563 12.595328 11.841712 11.014338 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038723 5.140991 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266694 8.466018 9.139054 8.772157 7.657692 38 H 8.977728 10.079495 10.555309 10.047948 8.986062 39 H 11.037521 12.032363 12.339954 11.742606 10.769505 40 H 9.884098 10.591978 10.414457 9.544373 8.797486 41 H 7.484900 8.279035 8.195778 7.334318 6.465823 42 H 4.063484 5.010439 5.097937 4.185099 2.940280 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455079 5.535558 4.957463 3.746600 2.414207 30 C 5.092457 4.154864 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605956 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641712 5.310356 6.705434 7.293076 8.742445 34 H 3.872023 4.586403 6.223321 6.563971 7.929511 35 H 6.001625 7.057910 9.137997 8.878784 9.910494 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704525 2.735813 2.158879 39 H 8.136260 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899618 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891517 7.085108 43 H 2.822327 3.551087 5.273395 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432391 13.669263 13.856633 12.833649 11.512452 33 H 9.611137 10.960852 11.502309 10.794611 9.422755 34 H 8.928027 10.205472 10.584660 9.764534 8.423514 35 H 11.150081 12.173098 12.087978 10.959485 9.817791 36 H 6.237204 7.306138 7.293622 6.204550 4.908587 37 H 2.875619 4.205861 5.250776 5.290062 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282694 9.431397 9.542929 8.529037 7.244383 43 H 7.790594 9.043839 9.407599 8.602470 7.276788 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998871 3.573110 0.000000 35 H 13.293225 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407000 4.508190 5.822334 37 H 6.581014 10.682492 7.331699 6.968883 10.060733 38 H 4.567524 12.456744 9.351161 8.837708 11.423254 39 H 2.664813 14.566899 11.687087 11.013798 13.134845 40 H 2.667191 13.153035 11.410757 10.281911 11.082030 41 H 4.584259 10.742758 8.974735 7.876849 8.962861 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783303 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589021 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527482 6.311460 4.945258 4.291012 0.000000 41 H 4.100977 4.784403 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449380 10.359967 8.868535 43 H 3.377195 6.095168 7.739802 9.860228 9.135343 41 42 43 41 H 0.000000 42 H 6.509020 0.000000 43 H 6.764802 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065085733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713024730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000055 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2340. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3147 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2340. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.89D-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 -0.000000618 -0.000000160 -0.000000345 2 9 -0.000001833 0.000001770 0.000000700 3 9 0.000000354 0.000000015 0.000000152 4 8 -0.000001258 0.000000054 -0.000000460 5 1 -0.000001324 0.000000409 -0.000000191 6 7 -0.000002278 -0.000000154 -0.000001091 7 7 -0.000001110 -0.000000370 -0.000000746 8 7 -0.000001266 -0.000000432 -0.000000871 9 7 0.000000623 -0.000000186 0.000000088 10 7 0.000003491 -0.000000537 0.000000982 11 6 -0.000001748 -0.000000180 -0.000000915 12 6 -0.000001857 -0.000000344 -0.000001016 13 6 -0.000000705 -0.000000559 -0.000000737 14 6 -0.000000697 0.000000033 -0.000000350 15 6 -0.000000673 0.000000364 0.000000131 16 6 -0.000001216 0.000000943 0.000000267 17 6 -0.000001287 0.000001397 0.000000610 18 6 -0.000000768 0.000001338 0.000000816 19 6 -0.000000243 0.000001006 0.000000606 20 6 -0.000000221 0.000000400 0.000000324 21 6 -0.000000039 -0.000000091 -0.000000103 22 6 0.000000032 -0.000000181 -0.000000073 23 6 0.000000006 -0.000000264 -0.000000253 24 6 0.000000642 -0.000000245 0.000000038 25 6 0.000001211 -0.000000307 0.000000231 26 6 0.000001220 -0.000000426 0.000000165 27 6 0.000001782 -0.000000481 0.000000362 28 6 0.000002399 -0.000000434 0.000000644 29 6 0.000002429 -0.000000319 0.000000709 30 6 0.000001835 -0.000000284 0.000000496 31 6 0.000002995 -0.000000475 0.000000844 32 1 -0.000001850 -0.000000081 -0.000000828 33 1 -0.000002096 -0.000000388 -0.000001185 34 1 -0.000001689 0.000000940 0.000000076 35 1 -0.000000758 0.000001736 0.000001130 36 1 0.000000406 -0.000000142 0.000000058 37 1 -0.000000168 -0.000000274 -0.000000310 38 1 0.000000750 -0.000000430 -0.000000040 39 1 0.000001794 -0.000000535 0.000000293 40 1 0.000002875 -0.000000308 0.000000918 41 1 0.000001835 -0.000000213 0.000000579 42 1 -0.000000224 -0.000000711 -0.000000677 43 1 -0.000000750 -0.000000892 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000022 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 DE= 1.82D-12 DEPred=-8.40D-12 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00368 0.00525 0.00621 0.01019 Eigenvalues --- 0.01175 0.01275 0.01503 0.01612 0.01840 Eigenvalues --- 0.01873 0.01878 0.01944 0.02090 0.02117 Eigenvalues --- 0.02121 0.02159 0.02182 0.02185 0.02195 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02291 Eigenvalues --- 0.02317 0.02422 0.02480 0.02502 0.02518 Eigenvalues --- 0.02647 0.03593 0.04675 0.05282 0.05541 Eigenvalues --- 0.05855 0.06199 0.06450 0.07406 0.07503 Eigenvalues --- 0.07919 0.08238 0.09233 0.11984 0.12861 Eigenvalues --- 0.14782 0.15540 0.15848 0.15928 0.15983 Eigenvalues --- 0.16004 0.16007 0.16020 0.16030 0.16118 Eigenvalues --- 0.16158 0.16615 0.19830 0.21992 0.22074 Eigenvalues --- 0.22838 0.23055 0.23216 0.23657 0.23703 Eigenvalues --- 0.23937 0.24264 0.24751 0.24899 0.25001 Eigenvalues --- 0.25070 0.25496 0.25842 0.26157 0.26693 Eigenvalues --- 0.28291 0.29563 0.33333 0.33723 0.34827 Eigenvalues --- 0.34910 0.35439 0.35469 0.35803 0.35863 Eigenvalues --- 0.35879 0.35909 0.35954 0.36110 0.36281 Eigenvalues --- 0.36387 0.36462 0.36817 0.38400 0.40787 Eigenvalues --- 0.41236 0.41424 0.42077 0.42506 0.42974 Eigenvalues --- 0.44077 0.45200 0.45370 0.46244 0.46537 Eigenvalues --- 0.46884 0.47177 0.47425 0.47973 0.49709 Eigenvalues --- 0.50372 0.52108 0.52438 0.52589 0.53231 Eigenvalues --- 0.53995 0.54754 0.55689 0.56760 0.57186 Eigenvalues --- 0.60644 0.66625 1.28762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.07587149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15666044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00006 -0.00006 -3.08059 D80 0.06188 -0.00000 0.00000 -0.00006 -0.00006 0.06182 D81 0.07226 -0.00000 0.00000 -0.00007 -0.00007 0.07219 D82 -3.06851 -0.00000 0.00000 -0.00006 -0.00006 -3.06858 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.064270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234397 5.337686 7.762974 2 9 0 -0.207803 7.359432 1.446868 3 9 0 3.021737 10.099792 4.842644 4 8 0 2.778007 5.894571 5.090835 5 1 0 1.833372 5.707139 5.031708 6 7 0 4.858086 6.236920 1.509919 7 7 0 4.811938 8.239446 2.552731 8 7 0 4.709561 7.232497 3.448182 9 7 0 1.913368 7.710854 8.767357 10 7 0 -0.152262 9.184180 15.913782 11 6 0 4.902497 7.589926 1.410658 12 6 0 4.726649 6.050766 2.807209 13 6 0 4.458344 7.509261 4.837487 14 6 0 2.967657 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158666 16 6 0 1.280508 7.344773 3.255837 17 6 0 0.549333 8.051920 2.318918 18 6 0 0.526643 9.444731 2.298552 19 6 0 1.345469 10.136874 3.167228 20 6 0 2.114410 9.440416 4.052144 21 6 0 2.615262 7.815125 6.503891 22 6 0 2.246376 7.099553 7.624132 23 6 0 1.783853 5.497918 9.376053 24 6 0 1.659227 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071446 6.440555 12.146412 27 6 0 0.704639 6.915506 13.391567 28 6 0 0.535423 8.288954 13.586158 29 6 0 0.737174 9.179108 12.527206 30 6 0 1.103408 8.694037 11.286661 31 6 0 0.155956 8.783332 14.871023 32 1 0 5.010947 8.109757 0.473424 33 1 0 4.644228 5.110474 3.323692 34 1 0 1.264716 6.266217 3.222205 35 1 0 -0.175294 9.935742 1.632007 36 1 0 2.629786 8.888797 6.625503 37 1 0 1.621463 4.624660 9.985580 38 1 0 1.203381 5.376441 12.014755 39 1 0 0.550166 6.231381 14.212711 40 1 0 0.605582 10.239829 12.682333 41 1 0 1.261134 9.371728 10.461057 42 1 0 4.739387 8.538943 5.022762 43 1 0 5.050565 6.842230 5.460671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067177 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443821 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155345 4.672533 7 N 6.496965 5.214898 3.451001 4.009649 4.629229 8 N 5.322985 5.310540 3.607583 2.866924 3.620322 9 N 2.596877 7.629707 4.726402 4.190859 4.239852 10 N 9.323482 14.581645 11.553471 11.685212 11.595348 11 C 7.248672 5.115623 4.649216 4.575083 5.106507 12 C 5.592800 5.283176 4.841935 3.006086 3.665723 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312230 1.346576 4.083595 4.159888 3.808672 18 C 7.045860 2.369229 3.623120 5.046694 4.811161 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533267 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652001 4.164047 2.855207 2.971540 23 C 1.682465 8.384742 6.577339 4.416873 4.349662 24 C 2.556178 8.525362 6.045844 4.883217 4.854747 25 C 3.983755 9.747532 7.049336 6.339125 6.286188 26 C 4.667259 10.814854 8.398731 7.279534 7.192875 27 C 6.042412 11.987721 9.412369 8.616456 8.521821 28 C 6.745812 12.197490 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069658 8.381694 8.332989 30 C 4.996058 10.016086 6.868878 7.002110 6.969853 31 C 8.168032 13.504360 10.512571 10.529585 10.444559 32 H 8.278354 5.361523 5.196853 5.586909 6.053719 33 H 5.056297 5.667670 5.461958 2.687077 3.342789 34 H 4.735085 2.552499 4.517659 2.433095 1.977433 35 H 8.033522 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099928 2.190597 3.367873 3.646561 37 H 2.413312 9.150672 7.641180 5.187369 5.075187 38 H 4.375173 10.844535 8.778134 7.119590 7.019202 39 H 6.725655 12.837982 10.434147 9.396028 9.285056 40 H 7.133312 11.627294 8.204763 9.012854 8.976905 41 H 4.949786 9.352150 5.932652 6.575014 6.575295 42 H 4.902222 6.217150 2.327878 3.293076 4.057600 43 H 3.936375 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284729 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686301 12.113932 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016691 16 C 4.132147 3.710229 3.436279 5.559801 12.870891 17 C 4.744898 4.273129 4.387959 6.599945 13.659962 18 C 5.447329 4.458819 4.869541 6.839208 13.634635 19 C 5.504071 3.999281 4.453253 6.129398 12.869555 20 C 4.924739 3.311680 3.460417 5.026434 12.078987 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292259 10.453038 9.461621 3.706819 4.818507 27 C 12.604966 11.666323 10.724308 4.845299 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815582 10.099398 4.204244 3.501431 30 C 10.757310 9.499546 8.751125 2.823044 4.819460 31 C 14.391433 13.180071 12.394422 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622165 14.075218 34 H 3.980590 4.113953 3.584930 5.766839 13.099559 35 H 6.247488 5.347676 5.870932 7.760532 14.301554 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214768 8.859631 7.686010 3.330747 7.686280 38 H 11.155666 10.523705 9.440573 4.061916 5.615964 39 H 13.413394 12.575777 11.583518 5.805088 3.479377 40 H 12.606741 11.149161 10.543066 4.840771 3.482956 41 H 10.143370 8.742533 8.102368 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956541 43 H 4.001486 3.235007 2.078149 4.640117 11.908890 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973097 3.591001 2.541299 1.558964 0.000000 16 C 4.072295 3.708317 3.553493 2.557672 1.394227 17 C 4.470840 4.657576 4.681669 3.821365 2.387438 18 C 4.834951 5.423816 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598973 23 C 8.806245 7.219100 5.638881 4.715266 5.817286 24 C 8.978289 7.630363 5.692626 4.776313 5.735545 25 C 10.332508 9.055302 7.011594 6.142262 7.006707 26 C 11.456632 10.036591 8.126106 7.271987 8.210273 27 C 12.712947 11.355747 9.360295 8.528435 9.402711 28 C 12.953871 11.779712 9.619588 8.810673 9.554589 29 C 11.977189 10.962700 8.704440 7.910416 8.548422 30 C 10.638964 9.592490 7.365537 6.540515 7.221708 31 C 14.322544 13.186878 10.991162 10.203523 10.906534 32 H 1.077216 3.125191 4.439708 5.193973 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274033 3.493369 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663324 37 H 9.648175 7.950156 6.547647 5.658867 6.776454 38 H 11.446826 9.881651 8.164366 7.315459 8.345296 39 H 13.589738 12.147474 10.237268 9.412690 10.330590 40 H 12.350551 11.491280 9.156494 8.403659 8.920467 41 H 9.916857 9.034377 6.731677 5.930813 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650862 6.067878 5.468176 4.272722 23 C 6.412588 7.605926 8.200544 7.762834 6.632991 24 C 6.523796 7.609640 7.973387 7.367836 6.278663 25 C 7.825337 8.822348 9.066335 8.400005 7.389375 26 C 8.938885 9.972399 10.310298 9.714094 8.695063 27 C 10.161148 11.131896 11.379088 10.738947 9.776884 28 C 10.400105 11.269742 11.346627 10.612497 9.732240 29 C 9.466694 10.272049 10.234268 9.428496 8.590212 30 C 8.145307 9.007759 9.037826 8.250186 7.342850 31 C 11.757832 12.579548 12.595312 11.841699 11.014329 32 H 4.716269 4.828581 5.022173 4.980112 4.792474 33 H 4.038727 5.140996 6.065575 6.014233 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266686 8.466007 9.139044 8.772150 7.657688 38 H 8.977691 10.079445 10.555262 10.047917 8.986047 39 H 11.037488 12.032318 12.339909 11.742576 10.769489 40 H 9.884114 10.592001 10.414477 9.544384 8.797488 41 H 7.484926 8.279069 8.195810 7.334337 6.465831 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943980 11.274488 33 H 4.641714 5.310359 6.705440 7.293081 8.742451 34 H 3.872022 4.586400 6.223313 6.563964 7.929503 35 H 6.001622 7.057904 9.137986 8.878772 9.910479 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931844 38 H 6.189524 4.830582 2.704525 2.735815 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462716 3.765850 4.056707 2.659370 2.141743 42 H 2.688785 3.879958 6.077348 5.891522 7.085113 43 H 2.822328 3.551092 5.273404 5.467325 6.788730 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432400 13.669270 13.856631 12.833640 11.512442 33 H 9.611154 10.960868 11.502314 10.794607 9.422750 34 H 8.928002 10.205449 10.584652 9.764542 8.423525 35 H 11.150041 12.173058 12.087959 10.959492 9.817803 36 H 6.237208 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205864 5.250781 5.290069 4.303606 38 H 1.080314 2.124400 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282718 9.431418 9.542933 8.529022 7.244365 43 H 7.790627 9.043868 9.407607 8.602457 7.276771 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969134 4.998868 3.573115 0.000000 35 H 13.293205 5.619042 7.026579 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682492 7.331704 6.968876 10.060722 38 H 4.567524 12.456761 9.351189 8.837669 11.423197 39 H 2.664813 14.566910 11.687109 11.013765 13.134790 40 H 2.667191 13.153019 11.410746 10.281930 11.082055 41 H 4.584258 10.742741 8.974720 7.876877 8.962899 42 H 10.865349 4.577600 3.827571 4.525553 6.132076 43 H 10.783311 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589030 2.203977 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100964 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047882 8.449422 10.359999 8.868506 43 H 3.377195 6.095175 7.739856 9.860270 9.135314 41 42 43 41 H 0.000000 42 H 6.508981 0.000000 43 H 6.764762 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6067076539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5715015527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000058 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2326. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2930 1298. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2326. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2653 588. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.92D-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 -0.000000608 -0.000000170 -0.000000388 2 9 -0.000001822 0.000001797 0.000000723 3 9 0.000000287 -0.000000030 0.000000107 4 8 -0.000001220 0.000000000 -0.000000485 5 1 -0.000001329 0.000000445 -0.000000186 6 7 -0.000002202 -0.000000199 -0.000001085 7 7 -0.000001132 -0.000000336 -0.000000749 8 7 -0.000001254 -0.000000477 -0.000000880 9 7 0.000000669 -0.000000206 0.000000080 10 7 0.000003492 -0.000000525 0.000001004 11 6 -0.000001771 -0.000000155 -0.000000871 12 6 -0.000001934 -0.000000329 -0.000001038 13 6 -0.000000694 -0.000000580 -0.000000713 14 6 -0.000000683 -0.000000023 -0.000000253 15 6 -0.000000673 0.000000524 0.000000092 16 6 -0.000001297 0.000000923 0.000000194 17 6 -0.000001291 0.000001331 0.000000577 18 6 -0.000000736 0.000001385 0.000000822 19 6 -0.000000162 0.000000825 0.000000726 20 6 -0.000000168 0.000000551 0.000000282 21 6 -0.000000034 -0.000000147 -0.000000146 22 6 0.000000053 -0.000000104 -0.000000100 23 6 -0.000000028 -0.000000233 -0.000000221 24 6 0.000000570 -0.000000261 0.000000095 25 6 0.000001238 -0.000000312 0.000000241 26 6 0.000001233 -0.000000402 0.000000152 27 6 0.000001817 -0.000000425 0.000000373 28 6 0.000002411 -0.000000440 0.000000605 29 6 0.000002383 -0.000000347 0.000000722 30 6 0.000001814 -0.000000299 0.000000518 31 6 0.000002993 -0.000000497 0.000000810 32 1 -0.000001846 -0.000000085 -0.000000830 33 1 -0.000002118 -0.000000395 -0.000001177 34 1 -0.000001689 0.000000927 0.000000096 35 1 -0.000000789 0.000001752 0.000001105 36 1 0.000000409 -0.000000122 0.000000065 37 1 -0.000000174 -0.000000287 -0.000000283 38 1 0.000000786 -0.000000448 -0.000000051 39 1 0.000001808 -0.000000535 0.000000300 40 1 0.000002862 -0.000000319 0.000000914 41 1 0.000001812 -0.000000211 0.000000564 42 1 -0.000000239 -0.000000677 -0.000000663 43 1 -0.000000743 -0.000000883 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003492 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 DE= 1.82D-12 DEPred=-1.06D-11 R=-1.71D-01 Trust test=-1.71D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00341 0.00542 0.00631 0.01031 Eigenvalues --- 0.01184 0.01280 0.01499 0.01615 0.01840 Eigenvalues --- 0.01877 0.01879 0.01950 0.02090 0.02116 Eigenvalues --- 0.02120 0.02159 0.02183 0.02187 0.02198 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02291 Eigenvalues --- 0.02306 0.02416 0.02481 0.02502 0.02516 Eigenvalues --- 0.02648 0.03590 0.04689 0.05296 0.05533 Eigenvalues --- 0.05948 0.06203 0.06484 0.07359 0.07508 Eigenvalues --- 0.07915 0.08239 0.09241 0.11984 0.12865 Eigenvalues --- 0.14695 0.15526 0.15885 0.15929 0.15983 Eigenvalues --- 0.16004 0.16007 0.16020 0.16031 0.16119 Eigenvalues --- 0.16167 0.16609 0.19796 0.21937 0.22040 Eigenvalues --- 0.22890 0.23060 0.23244 0.23656 0.23702 Eigenvalues --- 0.23938 0.24252 0.24772 0.24896 0.25002 Eigenvalues --- 0.25073 0.25488 0.25842 0.26163 0.26715 Eigenvalues --- 0.28297 0.29563 0.33326 0.33664 0.34834 Eigenvalues --- 0.34911 0.35451 0.35468 0.35805 0.35866 Eigenvalues --- 0.35879 0.35909 0.35954 0.36110 0.36285 Eigenvalues --- 0.36392 0.36457 0.36850 0.38596 0.40786 Eigenvalues --- 0.41210 0.41449 0.42089 0.42511 0.42975 Eigenvalues --- 0.44054 0.45227 0.45391 0.46247 0.46534 Eigenvalues --- 0.46875 0.47173 0.47431 0.47957 0.49713 Eigenvalues --- 0.50385 0.52095 0.52473 0.52598 0.53290 Eigenvalues --- 0.54034 0.54782 0.55736 0.56748 0.57248 Eigenvalues --- 0.60709 0.66946 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.19997167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.80675280D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 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2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 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2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35489 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83832 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 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0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00001 0.00001 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00001 0.00001 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 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-3.06858 0.00000 0.00000 0.00007 0.00007 -3.06851 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.072964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234373 5.337686 7.762970 2 9 0 -0.207794 7.359465 1.446853 3 9 0 3.021754 10.099790 4.842649 4 8 0 2.777986 5.894571 5.090832 5 1 0 1.833349 5.707148 5.031703 6 7 0 4.858082 6.236905 1.509924 7 7 0 4.811951 8.239430 2.552739 8 7 0 4.709558 7.232480 3.448187 9 7 0 1.913362 7.710855 8.767357 10 7 0 -0.152249 9.184174 15.913789 11 6 0 4.902508 7.589910 1.410665 12 6 0 4.726636 6.050750 2.807213 13 6 0 4.458338 7.509245 4.837492 14 6 0 2.967648 7.287503 5.177276 15 6 0 2.070907 8.054740 4.158662 16 6 0 1.280508 7.344790 3.255828 17 6 0 0.549345 8.051944 2.318907 18 6 0 0.526668 9.444755 2.298543 19 6 0 1.345495 10.136890 3.167224 20 6 0 2.114426 9.440423 4.052142 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246364 7.099553 7.624130 23 6 0 1.783835 5.497919 9.376050 24 6 0 1.659219 6.840550 9.749081 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071520 6.440560 12.146432 27 6 0 0.704717 6.915510 13.391588 28 6 0 0.535428 8.288951 13.586162 29 6 0 0.737103 9.179100 12.527192 30 6 0 1.103334 8.694031 11.286645 31 6 0 0.155966 8.783328 14.871029 32 1 0 5.010969 8.109742 0.473432 33 1 0 4.644202 5.110458 3.323694 34 1 0 1.264706 6.266234 3.222196 35 1 0 -0.175261 9.935774 1.631995 36 1 0 2.629786 8.888796 6.625503 37 1 0 1.621434 4.624662 9.985577 38 1 0 1.203518 5.376452 12.014788 39 1 0 0.550305 6.231389 14.212747 40 1 0 0.605455 10.239816 12.682306 41 1 0 1.261002 9.371718 10.461027 42 1 0 4.739390 8.538925 5.022768 43 1 0 5.050551 6.842209 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443823 4.554488 0.964864 0.000000 6 N 6.840543 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322981 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629715 4.726402 4.190859 4.239854 10 N 9.323481 14.581663 11.553476 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575084 5.106510 12 C 5.592795 5.283173 4.841936 3.006085 3.665723 13 C 4.268502 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356730 2.456670 2.515914 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083596 4.159888 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873353 4.830828 20 C 5.533271 4.063328 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853886 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384755 6.577339 4.416873 4.349665 24 C 2.556178 8.525374 6.045844 4.883217 4.854749 25 C 3.983754 9.747546 7.049337 6.339125 6.286190 26 C 4.667258 10.814898 8.398728 7.279534 7.192889 27 C 6.042410 11.987764 9.412368 8.616456 8.521833 28 C 6.745810 12.197506 9.268764 9.106743 9.029346 29 C 6.300484 11.268443 8.069666 8.381694 8.332981 30 C 4.996057 10.016069 6.868885 7.002110 6.969842 31 C 8.168031 13.504377 10.512575 10.529585 10.444560 32 H 8.278353 5.361525 5.196857 5.586911 6.053722 33 H 5.056291 5.667665 5.461958 2.687075 3.342787 34 H 4.735091 2.552499 4.517659 2.433095 1.977434 35 H 8.033531 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150685 7.641180 5.187371 5.075190 38 H 4.375171 10.844602 8.778125 7.119590 7.019226 39 H 6.725654 12.838043 10.434143 9.396029 9.285075 40 H 7.133311 11.627261 8.204775 9.012854 8.976889 41 H 4.949785 9.352104 5.932665 6.575012 6.575273 42 H 4.902218 6.217148 2.327877 3.293076 4.057600 43 H 3.936368 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113928 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853657 4.624191 12.016699 16 C 4.132146 3.710230 3.436277 5.559807 12.870901 17 C 4.744897 4.273130 4.387957 6.599953 13.659978 18 C 5.447327 4.458820 4.869539 6.839217 13.634653 19 C 5.504071 3.999282 4.453251 6.129405 12.869570 20 C 4.924739 3.311682 3.460416 5.026438 12.078996 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877919 23 C 8.477797 7.952543 6.834334 2.298776 7.751060 24 C 8.858941 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292247 10.453023 9.461602 3.706818 4.818507 27 C 12.604956 11.666310 10.724292 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045175 2.586923 29 C 12.125147 10.815594 10.099408 4.204246 3.501430 30 C 10.757318 9.499559 8.751137 2.823047 4.819460 31 C 14.391432 13.180072 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126676 6.622161 14.075212 34 H 3.980589 4.113954 3.584928 5.766844 13.099568 35 H 6.247487 5.347676 5.870930 7.760541 14.301576 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686274 38 H 11.155644 10.523678 9.440540 4.061912 5.615965 39 H 13.413378 12.575757 11.583493 5.805086 3.479377 40 H 12.606755 11.149183 10.543087 4.840774 3.482956 41 H 10.143386 8.742559 8.102394 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235006 2.078150 4.640111 11.908882 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714333 5.315849 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638875 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776312 5.735549 25 C 10.332506 9.055297 7.011589 6.142262 7.006713 26 C 11.456621 10.036575 8.126083 7.271984 8.210287 27 C 12.712938 11.355732 9.360276 8.528433 9.402725 28 C 12.953871 11.779708 9.619584 8.810673 9.554596 29 C 11.977199 10.962707 8.704452 7.910419 8.548421 30 C 10.638974 9.592498 7.365551 6.540518 7.221705 31 C 14.322545 13.186875 10.991158 10.203523 10.906541 32 H 1.077216 3.125191 4.439708 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364208 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950152 6.547643 5.658867 6.776459 38 H 11.446805 9.881623 8.164327 7.315452 8.345316 39 H 13.589723 12.147452 10.237239 9.412687 10.330608 40 H 12.350569 11.491296 9.156519 8.403665 8.920460 41 H 9.916877 9.034396 6.731709 5.930819 6.489235 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468180 4.272725 23 C 6.412596 7.605937 8.200555 7.762842 6.632995 24 C 6.523804 7.609651 7.973399 7.367844 6.278668 25 C 7.825346 8.822361 9.066348 8.400015 7.389381 26 C 8.938911 9.972435 10.310333 9.714118 8.695077 27 C 10.161173 11.131931 11.379123 10.738972 9.776897 28 C 10.400115 11.269756 11.346644 10.612510 9.732249 29 C 9.466687 10.272040 10.234262 9.428494 8.590214 30 C 8.145297 9.007746 9.037816 8.250181 7.342849 31 C 11.757843 12.579564 12.595329 11.841713 11.014338 32 H 4.716272 4.828583 5.022175 4.980114 4.792477 33 H 4.038723 5.140991 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266694 8.466018 9.139054 8.772157 7.657692 38 H 8.977731 10.079499 10.555313 10.047951 8.986064 39 H 11.037524 12.032367 12.339958 11.742609 10.769507 40 H 9.884096 10.591976 10.414455 9.544372 8.797485 41 H 7.484898 8.279031 8.195775 7.334316 6.465822 42 H 4.063484 5.010439 5.097937 4.185099 2.940280 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455079 5.535558 4.957462 3.746600 2.414207 30 C 5.092458 4.154864 3.785312 2.471538 1.397963 31 C 8.774653 7.728027 6.605956 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641712 5.310355 6.705434 7.293075 8.742445 34 H 3.872023 4.586404 6.223321 6.563971 7.929511 35 H 6.001625 7.057911 9.137998 8.878785 9.910495 36 H 1.080635 2.084624 4.447380 3.859281 4.914084 37 H 4.825855 3.477364 1.077254 2.228793 2.931840 38 H 6.189517 4.830578 2.704526 2.735813 2.158879 39 H 8.136259 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899618 4.611858 3.394842 41 H 4.462725 3.765854 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891517 7.085108 43 H 2.822327 3.551087 5.273395 5.467316 6.788721 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432391 13.669263 13.856633 12.833650 11.512453 33 H 9.611136 10.960851 11.502308 10.794612 9.422756 34 H 8.928029 10.205473 10.584660 9.764533 8.423513 35 H 11.150084 12.173101 12.087979 10.959484 9.817790 36 H 6.237203 7.306138 7.293622 6.204551 4.908587 37 H 2.875619 4.205861 5.250775 5.290062 4.303600 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282692 9.431395 9.542929 8.529038 7.244385 43 H 7.790592 9.043837 9.407598 8.602472 7.276789 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921887 4.153819 0.000000 34 H 11.969143 4.998871 3.573110 0.000000 35 H 13.293226 5.619044 7.026574 4.250620 0.000000 36 H 8.609274 6.642660 5.407000 4.508190 5.822335 37 H 6.581013 10.682492 7.331699 6.968884 10.060734 38 H 4.567524 12.456743 9.351159 8.837711 11.423259 39 H 2.664813 14.566898 11.687085 11.013801 13.134849 40 H 2.667191 13.153036 11.410759 10.281909 11.082028 41 H 4.584259 10.742759 8.974736 7.876847 8.962858 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783303 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589020 2.203983 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527483 6.311460 4.945258 4.291012 0.000000 41 H 4.100978 4.784402 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449377 10.359965 8.868538 43 H 3.377195 6.095168 7.739798 9.860225 9.135345 41 42 43 41 H 0.000000 42 H 6.509023 0.000000 43 H 6.764805 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064992471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712931467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000063 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 3373 2676. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 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 -0.000000621 -0.000000158 -0.000000339 2 9 -0.000001834 0.000001767 0.000000697 3 9 0.000000360 0.000000017 0.000000157 4 8 -0.000001258 0.000000052 -0.000000458 5 1 -0.000001324 0.000000407 -0.000000190 6 7 -0.000002284 -0.000000148 -0.000001095 7 7 -0.000001103 -0.000000376 -0.000000747 8 7 -0.000001275 -0.000000434 -0.000000873 9 7 0.000000622 -0.000000184 0.000000084 10 7 0.000003492 -0.000000538 0.000000981 11 6 -0.000001748 -0.000000177 -0.000000923 12 6 -0.000001845 -0.000000343 -0.000001005 13 6 -0.000000710 -0.000000560 -0.000000733 14 6 -0.000000703 0.000000046 -0.000000356 15 6 -0.000000666 0.000000346 0.000000138 16 6 -0.000001212 0.000000947 0.000000268 17 6 -0.000001288 0.000001403 0.000000613 18 6 -0.000000770 0.000001333 0.000000816 19 6 -0.000000249 0.000001019 0.000000599 20 6 -0.000000224 0.000000392 0.000000323 21 6 -0.000000038 -0.000000091 -0.000000106 22 6 0.000000032 -0.000000186 -0.000000068 23 6 0.000000011 -0.000000268 -0.000000261 24 6 0.000000643 -0.000000244 0.000000041 25 6 0.000001210 -0.000000305 0.000000230 26 6 0.000001219 -0.000000428 0.000000163 27 6 0.000001779 -0.000000480 0.000000364 28 6 0.000002400 -0.000000436 0.000000645 29 6 0.000002431 -0.000000317 0.000000711 30 6 0.000001838 -0.000000285 0.000000494 31 6 0.000002993 -0.000000473 0.000000845 32 1 -0.000001850 -0.000000081 -0.000000829 33 1 -0.000002096 -0.000000388 -0.000001185 34 1 -0.000001690 0.000000941 0.000000077 35 1 -0.000000758 0.000001735 0.000001131 36 1 0.000000405 -0.000000142 0.000000059 37 1 -0.000000167 -0.000000274 -0.000000311 38 1 0.000000747 -0.000000430 -0.000000040 39 1 0.000001793 -0.000000535 0.000000292 40 1 0.000002876 -0.000000307 0.000000918 41 1 0.000001836 -0.000000213 0.000000580 42 1 -0.000000222 -0.000000711 -0.000000677 43 1 -0.000000749 -0.000000892 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003492 RMS 0.000001013 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 0.000000025 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= 1.82D-12 DEPred=-1.07D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00368 0.00524 0.00621 0.01016 Eigenvalues --- 0.01174 0.01274 0.01503 0.01612 0.01840 Eigenvalues --- 0.01872 0.01879 0.01948 0.02091 0.02116 Eigenvalues --- 0.02121 0.02156 0.02182 0.02185 0.02194 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02291 Eigenvalues --- 0.02319 0.02428 0.02480 0.02502 0.02522 Eigenvalues --- 0.02648 0.03593 0.04674 0.05283 0.05543 Eigenvalues --- 0.05861 0.06193 0.06447 0.07415 0.07502 Eigenvalues --- 0.07919 0.08238 0.09232 0.11986 0.12864 Eigenvalues --- 0.14782 0.15537 0.15839 0.15927 0.15983 Eigenvalues --- 0.16004 0.16007 0.16019 0.16031 0.16118 Eigenvalues --- 0.16159 0.16619 0.19831 0.21991 0.22076 Eigenvalues --- 0.22828 0.23049 0.23216 0.23658 0.23705 Eigenvalues --- 0.23937 0.24267 0.24752 0.24895 0.24998 Eigenvalues --- 0.25076 0.25499 0.25842 0.26168 0.26704 Eigenvalues --- 0.28312 0.29596 0.33335 0.33717 0.34822 Eigenvalues --- 0.34908 0.35441 0.35469 0.35803 0.35863 Eigenvalues --- 0.35879 0.35909 0.35954 0.36111 0.36284 Eigenvalues --- 0.36390 0.36461 0.36810 0.38384 0.40788 Eigenvalues --- 0.41252 0.41423 0.42089 0.42525 0.42975 Eigenvalues --- 0.44077 0.45201 0.45377 0.46245 0.46540 Eigenvalues --- 0.46871 0.47173 0.47434 0.47948 0.49717 Eigenvalues --- 0.50392 0.52115 0.52451 0.52594 0.53235 Eigenvalues --- 0.53955 0.54746 0.55698 0.56783 0.57189 Eigenvalues --- 0.60642 0.66554 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.39958311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16985995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13513 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35489 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00001 -0.00001 0.00093 D79 -3.08052 -0.00000 0.00000 -0.00007 -0.00007 -3.08060 D80 0.06189 -0.00000 0.00000 -0.00007 -0.00007 0.06182 D81 0.07227 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-0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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 0.000045 0.000004 NO Predicted change in Energy=-1.373940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234398 5.337686 7.762974 2 9 0 -0.207804 7.359431 1.446869 3 9 0 3.021736 10.099792 4.842644 4 8 0 2.778008 5.894571 5.090836 5 1 0 1.833373 5.707138 5.031708 6 7 0 4.858086 6.236921 1.509918 7 7 0 4.811937 8.239447 2.552731 8 7 0 4.709561 7.232497 3.448182 9 7 0 1.913369 7.710854 8.767357 10 7 0 -0.152263 9.184180 15.913781 11 6 0 4.902496 7.589927 1.410658 12 6 0 4.726650 6.050766 2.807209 13 6 0 4.458344 7.509261 4.837487 14 6 0 2.967658 7.287505 5.177277 15 6 0 2.070905 8.054731 4.158666 16 6 0 1.280508 7.344773 3.255837 17 6 0 0.549333 8.051919 2.318919 18 6 0 0.526642 9.444730 2.298553 19 6 0 1.345467 10.136873 3.167228 20 6 0 2.114410 9.440415 4.052144 21 6 0 2.615263 7.815125 6.503891 22 6 0 2.246377 7.099553 7.624132 23 6 0 1.783854 5.497918 9.376053 24 6 0 1.659227 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071443 6.440555 12.146412 27 6 0 0.704635 6.915506 13.391566 28 6 0 0.535423 8.288954 13.586158 29 6 0 0.737177 9.179108 12.527207 30 6 0 1.103411 8.694038 11.286662 31 6 0 0.155955 8.783332 14.871022 32 1 0 5.010946 8.109758 0.473424 33 1 0 4.644230 5.110474 3.323692 34 1 0 1.264716 6.266217 3.222206 35 1 0 -0.175296 9.935741 1.632008 36 1 0 2.629787 8.888797 6.625503 37 1 0 1.621464 4.624659 9.985581 38 1 0 1.203376 5.376441 12.014754 39 1 0 0.550160 6.231381 14.212710 40 1 0 0.605588 10.239830 12.682335 41 1 0 1.261140 9.371728 10.461058 42 1 0 4.739388 8.538944 5.022761 43 1 0 5.050566 6.842230 5.460671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067176 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443821 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155345 4.672533 7 N 6.496965 5.214898 3.451001 4.009649 4.629228 8 N 5.322985 5.310541 3.607583 2.866924 3.620322 9 N 2.596877 7.629706 4.726402 4.190859 4.239852 10 N 9.323482 14.581644 11.553471 11.685212 11.595348 11 C 7.248672 5.115623 4.649216 4.575083 5.106507 12 C 5.592800 5.283176 4.841935 3.006086 3.665723 13 C 4.268507 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515913 16 C 5.025195 2.342573 3.624909 2.777195 2.478149 17 C 6.312229 1.346576 4.083595 4.159888 3.808671 18 C 7.045859 2.369229 3.623120 5.046694 4.811161 19 C 6.703974 3.617523 2.370289 4.873353 4.830827 20 C 5.533267 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652001 4.164047 2.855207 2.971540 23 C 1.682465 8.384741 6.577339 4.416873 4.349662 24 C 2.556178 8.525361 6.045844 4.883217 4.854747 25 C 3.983755 9.747531 7.049336 6.339125 6.286188 26 C 4.667259 10.814851 8.398731 7.279534 7.192874 27 C 6.042412 11.987719 9.412370 8.616456 8.521821 28 C 6.745812 12.197489 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069658 8.381694 8.332990 30 C 4.996059 10.016086 6.868877 7.002110 6.969853 31 C 8.168033 13.504359 10.512571 10.529585 10.444559 32 H 8.278354 5.361523 5.196852 5.586909 6.053718 33 H 5.056297 5.667671 5.461958 2.687078 3.342789 34 H 4.735085 2.552499 4.517659 2.433095 1.977432 35 H 8.033522 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150671 7.641180 5.187369 5.075186 38 H 4.375173 10.844531 8.778134 7.119590 7.019201 39 H 6.725655 12.837979 10.434147 9.396028 9.285056 40 H 7.133312 11.627295 8.204763 9.012854 8.976906 41 H 4.949786 9.352152 5.932652 6.575014 6.575296 42 H 4.902223 6.217150 2.327878 3.293076 4.057600 43 H 3.936376 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284729 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796603 14.331933 13 C 3.584879 2.424522 1.438707 4.686301 12.113932 14 C 4.257577 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182201 2.853658 4.624186 12.016691 16 C 4.132147 3.710229 3.436279 5.559800 12.870890 17 C 4.744898 4.273129 4.387959 6.599945 13.659961 18 C 5.447329 4.458819 4.869541 6.839208 13.634634 19 C 5.504071 3.999281 4.453253 6.129398 12.869554 20 C 4.924739 3.311679 3.460417 5.026433 12.078986 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834339 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839416 25 C 10.277905 9.278869 8.371228 2.431994 5.371732 26 C 11.292259 10.453039 9.461621 3.706820 4.818507 27 C 12.604967 11.666323 10.724309 4.845299 3.498961 28 C 12.989682 11.833324 11.014450 5.045174 2.586923 29 C 12.125139 10.815582 10.099397 4.204244 3.501431 30 C 10.757310 9.499545 8.751125 2.823044 4.819460 31 C 14.391433 13.180071 12.394422 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862473 16.316181 33 H 2.145784 3.226914 2.126675 6.622165 14.075218 34 H 3.980590 4.113953 3.584930 5.766839 13.099558 35 H 6.247489 5.347676 5.870932 7.760531 14.301553 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686010 3.330747 7.686280 38 H 11.155667 10.523706 9.440574 4.061916 5.615964 39 H 13.413395 12.575777 11.583519 5.805088 3.479377 40 H 12.606741 11.149161 10.543065 4.840770 3.482956 41 H 10.143370 8.742532 8.102367 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956542 43 H 4.001486 3.235007 2.078149 4.640117 11.908891 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973097 3.591001 2.541299 1.558964 0.000000 16 C 4.072295 3.708317 3.553494 2.557672 1.394227 17 C 4.470839 4.657576 4.681669 3.821365 2.387438 18 C 4.834951 5.423816 5.064633 4.347324 2.788703 19 C 4.714332 5.315851 4.402739 3.845867 2.417545 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503479 1.470534 2.419466 22 C 6.775153 5.518555 3.581348 2.557865 3.598973 23 C 8.806245 7.219100 5.638881 4.715266 5.817286 24 C 8.978289 7.630363 5.692627 4.776313 5.735544 25 C 10.332508 9.055302 7.011594 6.142262 7.006706 26 C 11.456633 10.036592 8.126107 7.271987 8.210272 27 C 12.712948 11.355747 9.360296 8.528435 9.402711 28 C 12.953871 11.779712 9.619589 8.810673 9.554589 29 C 11.977188 10.962699 8.704440 7.910416 8.548422 30 C 10.638964 9.592490 7.365536 6.540514 7.221708 31 C 14.322544 13.186878 10.991162 10.203523 10.906533 32 H 1.077216 3.125191 4.439708 5.193973 4.714645 33 H 3.142306 1.075963 2.842588 3.314534 3.998479 34 H 4.274033 3.493369 3.788608 2.786637 2.173864 35 H 5.597840 6.364212 6.134616 5.427729 3.868800 36 H 5.834970 5.199098 2.905812 2.185326 2.663324 37 H 9.648175 7.950156 6.547647 5.658867 6.776453 38 H 11.446827 9.881653 8.164368 7.315460 8.345295 39 H 13.589739 12.147475 10.237269 9.412691 10.330589 40 H 12.350551 11.491280 9.156494 8.403659 8.920467 41 H 9.916856 9.034377 6.731676 5.930812 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673128 4.970193 4.258663 2.983871 22 C 4.480517 5.650862 6.067877 5.468175 4.272722 23 C 6.412587 7.605925 8.200543 7.762834 6.632990 24 C 6.523795 7.609639 7.973386 7.367835 6.278662 25 C 7.825336 8.822347 9.066334 8.400004 7.389374 26 C 8.938883 9.972397 10.310296 9.714092 8.695063 27 C 10.161147 11.131894 11.379086 10.738946 9.776883 28 C 10.400104 11.269741 11.346626 10.612496 9.732240 29 C 9.466694 10.272048 10.234268 9.428495 8.590212 30 C 8.145307 9.007759 9.037826 8.250185 7.342850 31 C 11.757831 12.579547 12.595310 11.841698 11.014329 32 H 4.716269 4.828580 5.022173 4.980112 4.792474 33 H 4.038727 5.140996 6.065575 6.014233 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894461 2.681804 37 H 7.266685 8.466007 9.139043 8.772149 7.657687 38 H 8.977689 10.079442 10.555259 10.047916 8.986046 39 H 11.037486 12.032315 12.339907 11.742574 10.769488 40 H 9.884115 10.592002 10.414477 9.544384 8.797488 41 H 7.484927 8.279070 8.195811 7.334338 6.465831 42 H 4.063486 5.010441 5.097939 4.185102 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785315 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495586 7.732786 9.823066 9.943980 11.274488 33 H 4.641714 5.310359 6.705441 7.293082 8.742451 34 H 3.872022 4.586400 6.223313 6.563963 7.929502 35 H 6.001622 7.057904 9.137985 8.878771 9.910478 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228795 2.931844 38 H 6.189524 4.830583 2.704525 2.735815 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934778 6.175673 5.899622 4.611858 3.394842 41 H 4.462716 3.765850 4.056707 2.659370 2.141743 42 H 2.688785 3.879958 6.077348 5.891523 7.085113 43 H 2.822328 3.551092 5.273405 5.467326 6.788731 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432400 13.669270 13.856631 12.833639 11.512442 33 H 9.611155 10.960868 11.502315 10.794607 9.422749 34 H 8.928001 10.205447 10.584651 9.764542 8.423525 35 H 11.150038 12.173056 12.087958 10.959491 9.817803 36 H 6.237208 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205864 5.250781 5.290069 4.303606 38 H 1.080314 2.124400 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282720 9.431419 9.542933 8.529021 7.244365 43 H 7.790629 9.043870 9.407607 8.602456 7.276770 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921894 4.153819 0.000000 34 H 11.969133 4.998868 3.573115 0.000000 35 H 13.293204 5.619042 7.026579 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581020 10.682492 7.331705 6.968875 10.060720 38 H 4.567524 12.456762 9.351191 8.837667 11.423193 39 H 2.664813 14.566911 11.687110 11.013763 13.134787 40 H 2.667191 13.153018 11.410745 10.281930 11.082056 41 H 4.584258 10.742740 8.974719 7.876878 8.962900 42 H 10.865349 4.577600 3.827570 4.525553 6.132077 43 H 10.783311 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589030 2.203977 0.000000 39 H 8.303759 4.647351 2.447167 0.000000 40 H 6.527471 6.311468 4.945257 4.291012 0.000000 41 H 4.100964 4.784410 4.287147 4.943902 2.473341 42 H 2.672376 7.047882 8.449424 10.360001 8.868505 43 H 3.377195 6.095176 7.739859 9.860273 9.135313 41 42 43 41 H 0.000000 42 H 6.508979 0.000000 43 H 6.764761 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6067297378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5715236363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000065 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2406 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3199 1000. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 -0.000000615 -0.000000176 -0.000000361 2 9 -0.000001819 0.000001796 0.000000725 3 9 0.000000341 0.000000016 0.000000154 4 8 -0.000001214 0.000000002 -0.000000487 5 1 -0.000001339 0.000000438 -0.000000186 6 7 -0.000002194 -0.000000192 -0.000001085 7 7 -0.000001133 -0.000000346 -0.000000748 8 7 -0.000001255 -0.000000479 -0.000000880 9 7 0.000000670 -0.000000213 0.000000079 10 7 0.000003500 -0.000000536 0.000000976 11 6 -0.000001774 -0.000000157 -0.000000875 12 6 -0.000001938 -0.000000323 -0.000001039 13 6 -0.000000703 -0.000000587 -0.000000712 14 6 -0.000000684 0.000000017 -0.000000269 15 6 -0.000000662 0.000000442 0.000000105 16 6 -0.000001286 0.000000937 0.000000198 17 6 -0.000001285 0.000001365 0.000000582 18 6 -0.000000745 0.000001357 0.000000821 19 6 -0.000000207 0.000000883 0.000000673 20 6 -0.000000201 0.000000490 0.000000261 21 6 -0.000000032 -0.000000163 -0.000000157 22 6 0.000000048 -0.000000101 -0.000000070 23 6 -0.000000022 -0.000000234 -0.000000240 24 6 0.000000572 -0.000000262 0.000000080 25 6 0.000001236 -0.000000311 0.000000246 26 6 0.000001234 -0.000000405 0.000000130 27 6 0.000001818 -0.000000478 0.000000363 28 6 0.000002419 -0.000000458 0.000000582 29 6 0.000002398 -0.000000309 0.000000680 30 6 0.000001826 -0.000000314 0.000000495 31 6 0.000002959 -0.000000454 0.000000921 32 1 -0.000001846 -0.000000085 -0.000000831 33 1 -0.000002118 -0.000000398 -0.000001175 34 1 -0.000001689 0.000000934 0.000000100 35 1 -0.000000777 0.000001746 0.000001117 36 1 0.000000406 -0.000000115 0.000000068 37 1 -0.000000172 -0.000000275 -0.000000290 38 1 0.000000782 -0.000000442 -0.000000049 39 1 0.000001801 -0.000000536 0.000000310 40 1 0.000002863 -0.000000307 0.000000924 41 1 0.000001815 -0.000000212 0.000000571 42 1 -0.000000238 -0.000000674 -0.000000662 43 1 -0.000000738 -0.000000883 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001012 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 0.000000016 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= 1.46D-11 DEPred=-1.37D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00353 0.00539 0.00633 0.01032 Eigenvalues --- 0.01184 0.01276 0.01499 0.01615 0.01840 Eigenvalues --- 0.01877 0.01879 0.01952 0.02091 0.02116 Eigenvalues --- 0.02120 0.02160 0.02183 0.02187 0.02199 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02292 Eigenvalues --- 0.02313 0.02425 0.02481 0.02503 0.02520 Eigenvalues --- 0.02650 0.03595 0.04687 0.05293 0.05534 Eigenvalues --- 0.05903 0.06204 0.06477 0.07372 0.07519 Eigenvalues --- 0.07916 0.08239 0.09238 0.11989 0.12864 Eigenvalues --- 0.14692 0.15531 0.15875 0.15929 0.15984 Eigenvalues --- 0.16004 0.16007 0.16020 0.16032 0.16121 Eigenvalues --- 0.16170 0.16616 0.19810 0.21960 0.22049 Eigenvalues --- 0.22879 0.23053 0.23228 0.23661 0.23705 Eigenvalues --- 0.23939 0.24260 0.24768 0.24892 0.24999 Eigenvalues --- 0.25075 0.25491 0.25843 0.26174 0.26723 Eigenvalues --- 0.28312 0.29604 0.33335 0.33679 0.34846 Eigenvalues --- 0.34913 0.35451 0.35467 0.35806 0.35863 Eigenvalues --- 0.35879 0.35909 0.35955 0.36110 0.36289 Eigenvalues --- 0.36392 0.36457 0.36841 0.38580 0.40785 Eigenvalues --- 0.41231 0.41482 0.42083 0.42535 0.42975 Eigenvalues --- 0.44082 0.45208 0.45383 0.46246 0.46539 Eigenvalues --- 0.46863 0.47170 0.47436 0.47939 0.49723 Eigenvalues --- 0.50409 0.52106 0.52487 0.52582 0.53296 Eigenvalues --- 0.53990 0.54782 0.55714 0.56772 0.57208 Eigenvalues --- 0.60699 0.66829 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.29159024D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04260705D-03 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 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.186715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234383 5.337686 7.762971 2 9 0 -0.207797 7.359450 1.446858 3 9 0 3.021745 10.099791 4.842646 4 8 0 2.777994 5.894571 5.090833 5 1 0 1.833358 5.707144 5.031705 6 7 0 4.858086 6.236912 1.509922 7 7 0 4.811946 8.239437 2.552737 8 7 0 4.709559 7.232488 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589918 1.410663 12 6 0 4.726642 6.050757 2.807212 13 6 0 4.458339 7.509252 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344782 3.255831 17 6 0 0.549340 8.051933 2.318911 18 6 0 0.526657 9.444744 2.298545 19 6 0 1.345483 10.136882 3.167225 20 6 0 2.114418 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071487 6.440558 12.146423 27 6 0 0.704683 6.915508 13.391579 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737135 9.179104 12.527199 30 6 0 1.103367 8.694034 11.286652 31 6 0 0.155963 8.783330 14.871027 32 1 0 5.010963 8.109749 0.473430 33 1 0 4.644213 5.110465 3.323694 34 1 0 1.264710 6.266226 3.222199 35 1 0 -0.175276 9.935759 1.631999 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203457 5.376447 12.014773 39 1 0 0.550244 6.231385 14.212732 40 1 0 0.605512 10.239822 12.682319 41 1 0 1.261061 9.371722 10.461040 42 1 0 4.739388 8.538933 5.022766 43 1 0 5.050556 6.842218 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067182 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214899 3.451003 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323482 14.581658 11.553474 11.685212 11.595349 11 C 7.248672 5.115625 4.649218 4.575085 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516649 3.609681 2.356730 2.456670 2.515913 16 C 5.025199 2.342573 3.624909 2.777195 2.478151 17 C 6.312234 1.346576 4.083596 4.159888 3.808673 18 C 7.045864 2.369229 3.623121 5.046694 4.811162 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652005 4.164047 2.855207 2.971541 23 C 1.682465 8.384750 6.577339 4.416873 4.349664 24 C 2.556178 8.525370 6.045844 4.883217 4.854748 25 C 3.983754 9.747542 7.049337 6.339125 6.286190 26 C 4.667258 10.814880 8.398729 7.279534 7.192883 27 C 6.042411 11.987747 9.412369 8.616456 8.521828 28 C 6.745811 12.197501 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332985 30 C 4.996058 10.016078 6.868882 7.002110 6.969847 31 C 8.168032 13.504372 10.512573 10.529585 10.444560 32 H 8.278354 5.361526 5.196855 5.586911 6.053722 33 H 5.056293 5.667667 5.461958 2.687076 3.342788 34 H 4.735089 2.552499 4.517659 2.433095 1.977434 35 H 8.033527 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150680 7.641180 5.187370 5.075189 38 H 4.375172 10.844573 8.778129 7.119590 7.019215 39 H 6.725654 12.838017 10.434145 9.396028 9.285067 40 H 7.133312 11.627278 8.204770 9.012854 8.976897 41 H 4.949786 9.352127 5.932659 6.575013 6.575283 42 H 4.902220 6.217149 2.327878 3.293076 4.057600 43 H 3.936371 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853657 4.624189 12.016697 16 C 4.132147 3.710230 3.436278 5.559805 12.870898 17 C 4.744898 4.273130 4.387958 6.599951 13.659973 18 C 5.447329 4.458820 4.869540 6.839214 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869565 20 C 4.924739 3.311681 3.460416 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877919 23 C 8.477799 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292252 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724299 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815588 10.099403 4.204245 3.501431 30 C 10.757314 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980591 4.113955 3.584929 5.766843 13.099565 35 H 6.247488 5.347677 5.870931 7.760538 14.301569 36 H 6.177943 4.665932 4.142966 2.547223 9.700474 37 H 9.214768 8.859630 7.686007 3.330747 7.686276 38 H 11.155653 10.523690 9.440554 4.061914 5.615965 39 H 13.413385 12.575765 11.583503 5.805087 3.479377 40 H 12.606749 11.149173 10.543077 4.840773 3.482956 41 H 10.143379 8.742547 8.102382 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001486 3.235006 2.078149 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657574 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598975 23 C 8.806244 7.219097 5.638877 4.715266 5.817289 24 C 8.978288 7.630360 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456626 10.036582 8.126092 7.271985 8.210281 27 C 12.712942 11.355738 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704446 7.910418 8.548423 30 C 10.638970 9.592494 7.365544 6.540517 7.221708 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274035 3.493367 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950154 6.547644 5.658867 6.776457 38 H 11.446814 9.881635 8.164343 7.315455 8.345308 39 H 13.589729 12.147461 10.237251 9.412688 10.330601 40 H 12.350561 11.491289 9.156507 8.403663 8.920464 41 H 9.916868 9.034387 6.731694 5.930816 6.489242 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650866 6.067881 5.468178 4.272724 23 C 6.412593 7.605933 8.200551 7.762839 6.632994 24 C 6.523801 7.609647 7.973395 7.367841 6.278666 25 C 7.825343 8.822356 9.066343 8.400011 7.389379 26 C 8.938901 9.972420 10.310319 9.714108 8.695071 27 C 10.161163 11.131917 11.379109 10.738962 9.776892 28 C 10.400112 11.269752 11.346638 10.612506 9.732246 29 C 9.466692 10.272046 10.234267 9.428496 8.590214 30 C 8.145302 9.007754 9.037822 8.250184 7.342851 31 C 11.757840 12.579559 12.595323 11.841708 11.014335 32 H 4.716272 4.828584 5.022176 4.980114 4.792477 33 H 4.038724 5.140993 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843013 3.894462 2.681804 37 H 7.266691 8.466014 9.139050 8.772154 7.657691 38 H 8.977714 10.079476 10.555291 10.047937 8.986057 39 H 11.037509 12.032347 12.339938 11.742595 10.769500 40 H 9.884106 10.591989 10.414467 9.544379 8.797488 41 H 7.484912 8.279050 8.195792 7.334327 6.465827 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705436 7.293077 8.742447 34 H 3.872022 4.586402 6.223318 6.563969 7.929508 35 H 6.001624 7.057908 9.137993 8.878780 9.910489 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273398 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432395 13.669266 13.856632 12.833646 11.512448 33 H 9.611143 10.960857 11.502310 10.794609 9.422753 34 H 8.928018 10.205463 10.584658 9.764538 8.423520 35 H 11.150066 12.173084 12.087972 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282703 9.431404 9.542930 8.529030 7.244375 43 H 7.790606 9.043850 9.407600 8.602464 7.276780 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969140 4.998871 3.573111 0.000000 35 H 13.293219 5.619045 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331701 6.968881 10.060729 38 H 4.567524 12.456751 9.351172 8.837693 11.423232 39 H 2.664813 14.566903 11.687095 11.013786 13.134824 40 H 2.667191 13.153029 11.410752 10.281920 11.082042 41 H 4.584259 10.742751 8.974729 7.876861 8.962878 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672376 7.047879 8.449395 10.359979 8.868523 43 H 3.377195 6.095170 7.739822 9.860244 9.135330 41 42 43 41 H 0.000000 42 H 6.509003 0.000000 43 H 6.764785 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065378147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713317152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2526. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3116 2960. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 Conv=0.88D-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 -0.000000640 -0.000000118 -0.000000252 2 9 -0.000001848 0.000001749 0.000000675 3 9 0.000000333 0.000000036 0.000000151 4 8 -0.000001313 0.000000045 -0.000000464 5 1 -0.000001272 0.000000419 -0.000000203 6 7 -0.000002262 -0.000000186 -0.000001068 7 7 -0.000001124 -0.000000360 -0.000000726 8 7 -0.000001249 -0.000000446 -0.000000857 9 7 0.000000657 -0.000000383 -0.000000003 10 7 0.000003478 -0.000000524 0.000001012 11 6 -0.000001749 -0.000000183 -0.000000911 12 6 -0.000001885 -0.000000334 -0.000001038 13 6 -0.000000670 -0.000000541 -0.000000737 14 6 -0.000000747 0.000000025 -0.000000129 15 6 -0.000000606 0.000000286 0.000000190 16 6 -0.000001206 0.000000953 0.000000266 17 6 -0.000001355 0.000001200 0.000000581 18 6 -0.000000960 0.000000990 0.000000604 19 6 -0.000000163 0.000001921 0.000000675 20 6 -0.000000036 0.000000049 0.000000498 21 6 -0.000000114 -0.000000167 0.000000059 22 6 0.000000072 -0.000000001 -0.000000149 23 6 0.000000025 -0.000000263 -0.000000345 24 6 0.000000665 -0.000000119 -0.000000097 25 6 0.000001218 -0.000000326 0.000000230 26 6 0.000001201 -0.000000430 0.000000223 27 6 0.000001759 -0.000000306 0.000000394 28 6 0.000002378 -0.000000404 0.000000702 29 6 0.000002404 -0.000000435 0.000000836 30 6 0.000001819 -0.000000229 0.000000550 31 6 0.000003080 -0.000000584 0.000000571 32 1 -0.000001849 -0.000000076 -0.000000834 33 1 -0.000002096 -0.000000380 -0.000001192 34 1 -0.000001691 0.000000948 0.000000069 35 1 -0.000000792 0.000001800 0.000001081 36 1 0.000000417 -0.000000254 0.000000032 37 1 -0.000000163 -0.000000244 -0.000000322 38 1 0.000000749 -0.000000432 -0.000000048 39 1 0.000001795 -0.000000527 0.000000255 40 1 0.000002890 -0.000000342 0.000000898 41 1 0.000001842 -0.000000225 0.000000577 42 1 -0.000000227 -0.000000734 -0.000000689 43 1 -0.000000765 -0.000000870 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003478 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000081 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= -3.87D-11 DEPred=-4.19D-12 R= 9.23D+00 Trust test= 9.23D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00127 0.00381 0.00511 0.00626 0.01015 Eigenvalues --- 0.01176 0.01266 0.01501 0.01614 0.01840 Eigenvalues --- 0.01860 0.01879 0.01948 0.02091 0.02115 Eigenvalues --- 0.02120 0.02158 0.02182 0.02184 0.02197 Eigenvalues --- 0.02227 0.02231 0.02254 0.02258 0.02292 Eigenvalues --- 0.02327 0.02442 0.02482 0.02504 0.02532 Eigenvalues --- 0.02651 0.03609 0.04672 0.05277 0.05541 Eigenvalues --- 0.05761 0.06187 0.06442 0.07425 0.07561 Eigenvalues --- 0.07920 0.08238 0.09228 0.12171 0.12868 Eigenvalues --- 0.14772 0.15554 0.15808 0.15933 0.15983 Eigenvalues --- 0.16005 0.16007 0.16019 0.16037 0.16121 Eigenvalues --- 0.16210 0.16616 0.19868 0.21988 0.22074 Eigenvalues --- 0.22812 0.23049 0.23185 0.23670 0.23709 Eigenvalues --- 0.23941 0.24282 0.24743 0.24872 0.24993 Eigenvalues --- 0.25080 0.25497 0.25842 0.26182 0.26721 Eigenvalues --- 0.28322 0.29639 0.33413 0.33691 0.34879 Eigenvalues --- 0.34905 0.35457 0.35474 0.35800 0.35868 Eigenvalues --- 0.35881 0.35910 0.35953 0.36109 0.36292 Eigenvalues --- 0.36381 0.36460 0.36760 0.38227 0.40720 Eigenvalues --- 0.41317 0.41363 0.42078 0.42586 0.42975 Eigenvalues --- 0.44291 0.45160 0.45447 0.46247 0.46566 Eigenvalues --- 0.46858 0.47186 0.47442 0.47990 0.49737 Eigenvalues --- 0.50691 0.52123 0.52470 0.52566 0.53219 Eigenvalues --- 0.53965 0.54813 0.55777 0.56964 0.57174 Eigenvalues --- 0.60605 0.66369 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.08487227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26899557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13513 D5 -2.85087 0.00000 0.00000 0.00001 0.00001 -2.85086 D6 -0.77290 0.00000 0.00000 0.00001 0.00001 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 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0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00001 0.00001 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00001 -0.00001 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00007 -0.00007 -3.08062 D80 0.06186 -0.00000 0.00000 -0.00007 -0.00007 0.06179 D81 0.07223 -0.00000 0.00000 -0.00007 -0.00007 0.07216 D82 -3.06854 -0.00000 0.00000 -0.00007 -0.00007 -3.06861 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.650177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234408 5.337687 7.762975 2 9 0 -0.207810 7.359416 1.446881 3 9 0 3.021730 10.099793 4.842643 4 8 0 2.778021 5.894571 5.090838 5 1 0 1.833386 5.707135 5.031709 6 7 0 4.858086 6.236925 1.509916 7 7 0 4.811930 8.239453 2.552726 8 7 0 4.709563 7.232504 3.448178 9 7 0 1.913374 7.710855 8.767357 10 7 0 -0.152272 9.184181 15.913777 11 6 0 4.902488 7.589932 1.410653 12 6 0 4.726655 6.050772 2.807207 13 6 0 4.458349 7.509268 4.837483 14 6 0 2.967665 7.287506 5.177278 15 6 0 2.070905 8.054728 4.158670 16 6 0 1.280508 7.344765 3.255844 17 6 0 0.549327 8.051908 2.318928 18 6 0 0.526631 9.444719 2.298560 19 6 0 1.345456 10.136868 3.167233 20 6 0 2.114404 9.440412 4.052146 21 6 0 2.615270 7.815126 6.503892 22 6 0 2.246384 7.099554 7.624132 23 6 0 1.783860 5.497919 9.376053 24 6 0 1.659231 6.840550 9.749082 25 6 0 1.273359 7.321749 11.081135 26 6 0 1.071411 6.440553 12.146402 27 6 0 0.704601 6.915504 13.391556 28 6 0 0.535419 8.288955 13.586156 29 6 0 0.737206 9.179111 12.527213 30 6 0 1.103442 8.694041 11.286668 31 6 0 0.155949 8.783333 14.871019 32 1 0 5.010931 8.109762 0.473418 33 1 0 4.644243 5.110480 3.323691 34 1 0 1.264720 6.266209 3.222213 35 1 0 -0.175311 9.935726 1.632017 36 1 0 2.629792 8.888798 6.625503 37 1 0 1.621472 4.624660 9.985580 38 1 0 1.203318 5.376436 12.014738 39 1 0 0.550100 6.231377 14.212693 40 1 0 0.605640 10.239835 12.682346 41 1 0 1.261195 9.371733 10.461071 42 1 0 4.739388 8.538952 5.022757 43 1 0 5.050575 6.842240 5.460666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067168 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933495 4.219583 0.000000 5 H 2.785161 4.443817 4.554487 0.964864 0.000000 6 N 6.840546 5.189148 5.422270 4.155344 4.672528 7 N 6.496966 5.214896 3.451000 4.009647 4.629224 8 N 5.322988 5.310542 3.607583 2.866924 3.620320 9 N 2.596877 7.629698 4.726400 4.190858 4.239853 10 N 9.323482 14.581630 11.553469 11.685211 11.595348 11 C 7.248672 5.115622 4.649215 4.575081 5.106501 12 C 5.592802 5.283179 4.841935 3.006085 3.665720 13 C 4.268510 5.769894 2.962215 2.344128 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516643 3.609681 2.356730 2.456670 2.515911 16 C 5.025189 2.342573 3.624909 2.777195 2.478146 17 C 6.312222 1.346576 4.083595 4.159887 3.808668 18 C 7.045853 2.369229 3.623120 5.046694 4.811158 19 C 6.703971 3.617525 2.370289 4.873354 4.830827 20 C 5.533264 4.063327 1.372192 3.753966 3.869868 21 C 2.805004 5.809545 2.853885 2.389925 2.687432 22 C 1.767369 6.651995 4.164046 2.855206 2.971541 23 C 1.682465 8.384730 6.577337 4.416872 4.349661 24 C 2.556178 8.525350 6.045842 4.883216 4.854746 25 C 3.983755 9.747519 7.049334 6.339125 6.286188 26 C 4.667259 10.814827 8.398731 7.279533 7.192869 27 C 6.042412 11.987694 9.412369 8.616455 8.521816 28 C 6.745812 12.197476 9.268759 9.106743 9.029345 29 C 6.300485 11.268456 8.069654 8.381694 8.332995 30 C 4.996059 10.016088 6.868874 7.002111 6.969859 31 C 8.168032 13.504345 10.512568 10.529584 10.444559 32 H 8.278353 5.361520 5.196852 5.586907 6.053712 33 H 5.056300 5.667675 5.461959 2.687079 3.342788 34 H 4.735079 2.552498 4.517659 2.433096 1.977428 35 H 8.033515 2.583158 4.533885 6.084122 5.785651 36 H 3.749742 6.099928 2.190597 3.367872 3.646563 37 H 2.413311 9.150659 7.641178 5.187368 5.075185 38 H 4.375173 10.844496 8.778136 7.119589 7.019191 39 H 6.725655 12.837946 10.434147 9.396026 9.285048 40 H 7.133313 11.627304 8.204758 9.012855 8.976914 41 H 4.949787 9.352167 5.932646 6.575015 6.575307 42 H 4.902226 6.217151 2.327877 3.293076 4.057600 43 H 3.936382 6.635402 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028363 0.000000 10 N 15.532586 14.284730 13.521747 7.583462 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317152 2.205075 1.344480 6.796604 14.331935 13 C 3.584878 2.424522 1.438706 4.686304 12.113936 14 C 4.257577 3.346011 2.454999 3.765557 11.340361 15 C 4.253079 3.182200 2.853658 4.624182 12.016685 16 C 4.132147 3.710227 3.436280 5.559795 12.870881 17 C 4.744899 4.273127 4.387960 6.599938 13.659949 18 C 5.447329 4.458817 4.869542 6.839201 13.634622 19 C 5.504073 3.999280 4.453255 6.129393 12.869545 20 C 4.924739 3.311678 3.460417 5.026430 12.078981 21 C 5.697433 4.540604 3.750053 2.372088 9.903511 22 C 6.704384 5.796599 4.850105 1.338487 8.877918 23 C 8.477801 7.952547 6.834341 2.298776 7.751062 24 C 8.858944 7.980224 7.011386 1.336339 6.839416 25 C 10.277906 9.278870 8.371230 2.431993 5.371732 26 C 11.292264 10.453045 9.461630 3.706820 4.818507 27 C 12.604971 11.666329 10.724317 4.845300 3.498960 28 C 12.989682 11.833325 11.014452 5.045174 2.586923 29 C 12.125137 10.815578 10.099395 4.204244 3.501430 30 C 10.757307 9.499541 8.751121 2.823043 4.819460 31 C 14.391434 13.180073 12.394425 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862472 16.316180 33 H 2.145784 3.226914 2.126676 6.622166 14.075221 34 H 3.980590 4.113952 3.584931 5.766834 13.099551 35 H 6.247489 5.347674 5.870932 7.760524 14.301539 36 H 6.177941 4.665929 4.142964 2.547223 9.700472 37 H 9.214769 8.859632 7.686012 3.330747 7.686281 38 H 11.155674 10.523717 9.440588 4.061918 5.615963 39 H 13.413401 12.575786 11.583530 5.805089 3.479377 40 H 12.606736 11.149153 10.543059 4.840770 3.482956 41 H 10.143364 8.742523 8.102358 2.460187 5.636051 42 H 4.201603 2.489179 2.046214 4.763836 11.956546 43 H 4.001486 3.235007 2.078149 4.640121 11.908897 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456433 2.514204 0.000000 14 C 4.245287 3.200125 1.544920 0.000000 15 C 3.973096 3.591002 2.541299 1.558964 0.000000 16 C 4.072294 3.708319 3.553494 2.557672 1.394227 17 C 4.470838 4.657578 4.681670 3.821365 2.387438 18 C 4.834949 5.423817 5.064633 4.347324 2.788703 19 C 4.714333 5.315854 4.402740 3.845869 2.417547 20 C 4.263235 4.456836 3.136901 2.574681 1.390453 21 C 5.587769 4.608294 2.503479 1.470534 2.419465 22 C 6.775152 5.518556 3.581350 2.557864 3.598970 23 C 8.806245 7.219102 5.638885 4.715265 5.817281 24 C 8.978289 7.630365 5.692630 4.776312 5.735539 25 C 10.332508 9.055304 7.011598 6.142261 7.006701 26 C 11.456637 10.036599 8.126118 7.271988 8.210263 27 C 12.712951 11.355753 9.360306 8.528435 9.402702 28 C 12.953871 11.779714 9.619592 8.810672 9.554584 29 C 11.977185 10.962697 8.704437 7.910415 8.548421 30 C 10.638960 9.592487 7.365532 6.540513 7.221708 31 C 14.322545 13.186880 10.991165 10.203522 10.906528 32 H 1.077216 3.125191 4.439708 5.193971 4.714643 33 H 3.142305 1.075963 2.842588 3.314535 3.998481 34 H 4.274031 3.493371 3.788609 2.786637 2.173864 35 H 5.597839 6.364213 6.134616 5.427729 3.868800 36 H 5.834969 5.199097 2.905811 2.185326 2.663324 37 H 9.648175 7.950158 6.547651 5.658866 6.776448 38 H 11.446835 9.881664 8.164385 7.315461 8.345284 39 H 13.589745 12.147483 10.237283 9.412691 10.330578 40 H 12.350545 11.491275 9.156486 8.403657 8.920468 41 H 9.916849 9.034370 6.731664 5.930810 6.489252 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794264 2.387573 1.379905 0.000000 20 C 2.391906 2.716883 2.365608 1.363599 0.000000 21 C 3.542972 4.673127 4.970191 4.258663 2.983870 22 C 4.480513 5.650857 6.067872 5.468172 4.272719 23 C 6.412579 7.605915 8.200534 7.762828 6.632986 24 C 6.523787 7.609630 7.973377 7.367829 6.278658 25 C 7.825328 8.822337 9.066324 8.399997 7.389370 26 C 8.938867 9.972376 10.310276 9.714079 8.695055 27 C 10.161132 11.131874 11.379066 10.738932 9.776875 28 C 10.400096 11.269730 11.346615 10.612488 9.732235 29 C 9.466693 10.272048 10.234267 9.428494 8.590210 30 C 8.145308 9.007760 9.037827 8.250185 7.342849 31 C 11.757823 12.579536 12.595299 11.841689 11.014323 32 H 4.716267 4.828578 5.022171 4.980111 4.792472 33 H 4.038731 5.141000 6.065578 6.014237 5.067449 34 H 1.079196 2.125189 3.391288 3.871891 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266677 8.465996 9.139033 8.772143 7.657683 38 H 8.977667 10.079414 10.555233 10.047899 8.986037 39 H 11.037467 12.032289 12.339882 11.742557 10.769479 40 H 9.884120 10.592008 10.414484 9.544387 8.797489 41 H 7.484937 8.279082 8.195822 7.334345 6.465834 42 H 4.063486 5.010441 5.097939 4.185102 2.940282 43 H 4.396269 5.620948 6.102285 5.462812 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009232 4.718662 3.011806 2.500535 1.397170 27 C 7.204158 5.972783 4.393019 3.766239 2.413828 28 C 7.396536 6.315679 5.203216 4.252525 2.784811 29 C 6.455073 5.535555 4.957466 3.746600 2.414207 30 C 5.092451 4.154861 3.785316 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495585 7.732785 9.823066 9.943980 11.274488 33 H 4.641715 5.310361 6.705444 7.293084 8.742454 34 H 3.872021 4.586396 6.223305 6.563957 7.929496 35 H 6.001621 7.057898 9.137974 8.878761 9.910467 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825853 3.477363 1.077254 2.228795 2.931844 38 H 6.189527 4.830584 2.704524 2.735815 2.158879 39 H 8.136264 6.858589 5.045118 4.639514 3.393916 40 H 6.934776 6.175673 5.899623 4.611858 3.394842 41 H 4.462713 3.765849 4.056708 2.659370 2.141743 42 H 2.688785 3.879961 6.077353 5.891527 7.085118 43 H 2.822329 3.551096 5.273412 5.467332 6.788738 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784388 2.402996 1.381439 0.000000 31 C 3.708130 2.445120 1.428034 2.447024 3.708542 32 H 12.432403 13.669273 13.856631 12.833636 11.512438 33 H 9.611163 10.960875 11.502318 10.794605 9.422748 34 H 8.927985 10.205433 10.584644 9.764543 8.423528 35 H 11.150016 12.173033 12.087945 10.959491 9.817804 36 H 6.237210 7.306143 7.293620 6.204542 4.908577 37 H 2.875619 4.205864 5.250782 5.290071 4.303608 38 H 1.080314 2.124400 3.376123 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282733 9.431431 9.542938 8.529017 7.244360 43 H 7.790646 9.043886 9.407614 8.602453 7.276766 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921896 4.153819 0.000000 34 H 11.969126 4.998865 3.573119 0.000000 35 H 13.293190 5.619039 7.026582 4.250619 0.000000 36 H 8.609271 6.642656 5.407001 4.508191 5.822334 37 H 6.581021 10.682491 7.331707 6.968867 10.060710 38 H 4.567523 12.456768 9.351203 8.837645 11.423162 39 H 2.664813 14.566915 11.687120 11.013744 13.134757 40 H 2.667191 13.153012 11.410741 10.281937 11.082064 41 H 4.584258 10.742733 8.974713 7.876888 8.962914 42 H 10.865354 4.577600 3.827570 4.525554 6.132077 43 H 10.783318 5.145953 2.780425 4.435672 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589034 2.203974 0.000000 39 H 8.303762 4.647350 2.447166 0.000000 40 H 6.527468 6.311470 4.945257 4.291012 0.000000 41 H 4.100959 4.784412 4.287147 4.943901 2.473341 42 H 2.672374 7.047887 8.449444 10.360018 8.868494 43 H 3.377193 6.095183 7.739885 9.860294 9.135303 41 42 43 41 H 0.000000 42 H 6.508964 0.000000 43 H 6.764745 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): 0.3355174 0.0584718 0.0557015 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6070170672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5718109627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000064 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2598 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3033 2936. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000621 -0.000000229 -0.000000428 2 9 -0.000001800 0.000001813 0.000000726 3 9 0.000000178 -0.000000138 -0.000000004 4 8 -0.000001185 -0.000000123 -0.000000493 5 1 -0.000001362 0.000000454 -0.000000165 6 7 -0.000002181 -0.000000155 -0.000001150 7 7 -0.000001075 -0.000000384 -0.000000813 8 7 -0.000001308 -0.000000538 -0.000000885 9 7 0.000000659 -0.000000084 0.000000113 10 7 0.000003509 -0.000000520 0.000001020 11 6 -0.000001798 -0.000000069 -0.000000923 12 6 -0.000001910 -0.000000335 -0.000000934 13 6 -0.000000728 -0.000000601 -0.000000646 14 6 -0.000000722 0.000000122 -0.000000280 15 6 -0.000000696 0.000000610 -0.000000008 16 6 -0.000001306 0.000000960 0.000000164 17 6 -0.000001287 0.000001447 0.000000583 18 6 -0.000000610 0.000001588 0.000000967 19 6 -0.000000178 0.000000197 0.000000730 20 6 -0.000000150 0.000000865 0.000000267 21 6 0.000000057 -0.000000163 -0.000000401 22 6 0.000000047 -0.000000182 0.000000005 23 6 -0.000000014 -0.000000218 -0.000000217 24 6 0.000000505 -0.000000358 0.000000329 25 6 0.000001244 -0.000000282 0.000000212 26 6 0.000001252 -0.000000404 0.000000071 27 6 0.000001842 -0.000000554 0.000000362 28 6 0.000002444 -0.000000467 0.000000554 29 6 0.000002394 -0.000000237 0.000000623 30 6 0.000001828 -0.000000382 0.000000470 31 6 0.000002902 -0.000000424 0.000000980 32 1 -0.000001841 -0.000000099 -0.000000835 33 1 -0.000002133 -0.000000401 -0.000001161 34 1 -0.000001693 0.000000903 0.000000118 35 1 -0.000000773 0.000001729 0.000001129 36 1 0.000000390 -0.000000025 0.000000096 37 1 -0.000000184 -0.000000308 -0.000000275 38 1 0.000000792 -0.000000440 -0.000000040 39 1 0.000001811 -0.000000547 0.000000329 40 1 0.000002850 -0.000000293 0.000000924 41 1 0.000001801 -0.000000193 0.000000568 42 1 -0.000000234 -0.000000645 -0.000000653 43 1 -0.000000716 -0.000000889 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000070 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= 2.14D-11 DEPred=-1.65D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00335 0.00543 0.00637 0.01034 Eigenvalues --- 0.01187 0.01275 0.01498 0.01616 0.01840 Eigenvalues --- 0.01878 0.01880 0.01964 0.02093 0.02115 Eigenvalues --- 0.02120 0.02155 0.02183 0.02187 0.02199 Eigenvalues --- 0.02228 0.02231 0.02254 0.02259 0.02291 Eigenvalues --- 0.02318 0.02431 0.02482 0.02504 0.02527 Eigenvalues --- 0.02653 0.03588 0.04697 0.05299 0.05530 Eigenvalues --- 0.06001 0.06207 0.06485 0.07369 0.07505 Eigenvalues --- 0.07919 0.08240 0.09243 0.12017 0.12876 Eigenvalues --- 0.14663 0.15520 0.15866 0.15927 0.15983 Eigenvalues --- 0.16004 0.16007 0.16021 0.16034 0.16120 Eigenvalues --- 0.16176 0.16597 0.19770 0.21912 0.22031 Eigenvalues --- 0.22918 0.23068 0.23205 0.23638 0.23706 Eigenvalues --- 0.23930 0.24255 0.24763 0.24891 0.24995 Eigenvalues --- 0.25088 0.25475 0.25845 0.26187 0.26741 Eigenvalues --- 0.28332 0.29622 0.33386 0.33696 0.34843 Eigenvalues --- 0.34911 0.35464 0.35504 0.35809 0.35867 Eigenvalues --- 0.35881 0.35916 0.35956 0.36110 0.36295 Eigenvalues --- 0.36394 0.36456 0.36862 0.38569 0.40805 Eigenvalues --- 0.41224 0.41541 0.42089 0.42595 0.42976 Eigenvalues --- 0.44098 0.45218 0.45360 0.46246 0.46616 Eigenvalues --- 0.46840 0.47172 0.47440 0.47937 0.49715 Eigenvalues --- 0.50567 0.52113 0.52508 0.52604 0.53201 Eigenvalues --- 0.54151 0.54951 0.55819 0.56875 0.57221 Eigenvalues --- 0.60734 0.66955 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.09897813D-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: 0.45198 0.54802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 0.00000 -0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 0.00000 2.05626 R21 2.94601 0.00000 -0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 -0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.828013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337687 7.762973 2 9 0 -0.207799 7.359434 1.446861 3 9 0 3.021735 10.099792 4.842645 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031706 6 7 0 4.858089 6.236918 1.509922 7 7 0 4.811941 8.239444 2.552734 8 7 0 4.709560 7.232495 3.448185 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913785 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726648 6.050764 2.807212 13 6 0 4.458340 7.509260 4.837489 14 6 0 2.967653 7.287506 5.177277 15 6 0 2.070904 8.054732 4.158664 16 6 0 1.280508 7.344775 3.255833 17 6 0 0.549336 8.051922 2.318913 18 6 0 0.526647 9.444733 2.298547 19 6 0 1.345471 10.136876 3.167225 20 6 0 2.114410 9.440417 4.052142 21 6 0 2.615258 7.815126 6.503891 22 6 0 2.246373 7.099554 7.624131 23 6 0 1.783850 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071455 6.440555 12.146415 27 6 0 0.704649 6.915506 13.391570 28 6 0 0.535426 8.288953 13.586160 29 6 0 0.737168 9.179107 12.527206 30 6 0 1.103401 8.694037 11.286660 31 6 0 0.155961 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644224 5.110472 3.323694 34 1 0 1.264715 6.266219 3.222202 35 1 0 -0.175288 9.935744 1.632000 36 1 0 2.629782 8.888798 6.625502 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203396 5.376442 12.014758 39 1 0 0.550183 6.231381 14.212716 40 1 0 0.605571 10.239828 12.682333 41 1 0 1.261121 9.371727 10.461055 42 1 0 4.739385 8.538942 5.022764 43 1 0 5.050561 6.842229 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785164 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422272 4.155346 4.672534 7 N 6.496964 5.214898 3.451003 4.009650 4.629230 8 N 5.322983 5.310539 3.607584 2.866924 3.620322 9 N 2.596877 7.629711 4.726400 4.190859 4.239854 10 N 9.323482 14.581654 11.553471 11.685211 11.595349 11 C 7.248672 5.115624 4.649218 4.575084 5.106508 12 C 5.592798 5.283174 4.841936 3.006085 3.665723 13 C 4.268504 5.769893 2.962215 2.344129 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609682 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617524 2.370289 4.873354 4.830828 20 C 5.533268 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809548 2.853885 2.389925 2.687431 22 C 1.767370 6.652004 4.164046 2.855206 2.971541 23 C 1.682465 8.384747 6.577338 4.416872 4.349663 24 C 2.556178 8.525367 6.045842 4.883217 4.854748 25 C 3.983754 9.747539 7.049335 6.339125 6.286190 26 C 4.667259 10.814863 8.398729 7.279533 7.192877 27 C 6.042411 11.987731 9.412368 8.616455 8.521823 28 C 6.745811 12.197498 9.268760 9.106743 9.029346 29 C 6.300485 11.268461 8.069658 8.381694 8.332990 30 C 4.996058 10.016090 6.868878 7.002110 6.969853 31 C 8.168032 13.504369 10.512570 10.529585 10.444560 32 H 8.278354 5.361525 5.196855 5.586910 6.053720 33 H 5.056294 5.667668 5.461959 2.687076 3.342788 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190596 3.367873 3.646561 37 H 2.413312 9.150677 7.641179 5.187369 5.075188 38 H 4.375172 10.844546 8.778131 7.119589 7.019205 39 H 6.725654 12.837993 10.434145 9.396027 9.285059 40 H 7.133312 11.627298 8.204764 9.012855 8.976905 41 H 4.949787 9.352151 5.932653 6.575014 6.575294 42 H 4.902221 6.217149 2.327878 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441269 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113929 14 C 4.257578 3.346013 2.455000 3.765557 11.340362 15 C 4.253079 3.182202 2.853657 4.624188 12.016694 16 C 4.132147 3.710229 3.436278 5.559804 12.870896 17 C 4.744898 4.273130 4.387958 6.599949 13.659969 18 C 5.447328 4.458820 4.869540 6.839212 13.634643 19 C 5.504072 3.999283 4.453253 6.129401 12.869561 20 C 4.924739 3.311681 3.460417 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372088 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952544 6.834336 2.298776 7.751062 24 C 8.858943 7.980222 7.011382 1.336339 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724304 4.845299 3.498960 28 C 12.989680 11.833322 11.014447 5.045174 2.586923 29 C 12.125140 10.815583 10.099397 4.204245 3.501430 30 C 10.757310 9.499547 8.751125 2.823044 4.819460 31 C 14.391432 13.180070 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622162 14.075215 34 H 3.980590 4.113954 3.584929 5.766842 13.099564 35 H 6.247488 5.347676 5.870930 7.760536 14.301565 36 H 6.177943 4.665932 4.142965 2.547222 9.700473 37 H 9.214767 8.859629 7.686007 3.330747 7.686278 38 H 11.155661 10.523700 9.440567 4.061915 5.615964 39 H 13.413391 12.575773 11.583513 5.805088 3.479377 40 H 12.606742 11.149163 10.543067 4.840771 3.482956 41 H 10.143372 8.742536 8.102370 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956538 43 H 4.001486 3.235007 2.078149 4.640113 11.908885 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315852 4.402739 3.845868 2.417546 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557864 3.598975 23 C 8.806243 7.219097 5.638878 4.715265 5.817287 24 C 8.978288 7.630361 5.692624 4.776312 5.735546 25 C 10.332507 9.055300 7.011591 6.142261 7.006709 26 C 11.456630 10.036587 8.126101 7.271986 8.210276 27 C 12.712945 11.355743 9.360291 8.528434 9.402714 28 C 12.953870 11.779710 9.619585 8.810672 9.554592 29 C 11.977190 10.962699 8.704439 7.910416 8.548425 30 C 10.638965 9.592489 7.365536 6.540515 7.221710 31 C 14.322544 13.186876 10.991159 10.203522 10.906537 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788608 2.786637 2.173864 35 H 5.597840 6.364210 6.134615 5.427729 3.868801 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658866 6.776455 38 H 11.446823 9.881646 8.164359 7.315458 8.345299 39 H 13.589735 12.147469 10.237262 9.412689 10.330593 40 H 12.350553 11.491281 9.156495 8.403660 8.920469 41 H 9.916859 9.034378 6.731678 5.930814 6.489249 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387572 1.379905 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258665 2.983872 22 C 4.480520 5.650865 6.067880 5.468178 4.272723 23 C 6.412590 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973392 7.367839 6.278664 25 C 7.825341 8.822353 9.066340 8.400009 7.389377 26 C 8.938890 9.972406 10.310305 9.714099 8.695066 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400110 11.269748 11.346634 10.612502 9.732243 29 C 9.466697 10.272053 10.234273 9.428500 8.590215 30 C 8.145309 9.007762 9.037830 8.250189 7.342852 31 C 11.757837 12.579555 12.595319 11.841704 11.014332 32 H 4.716271 4.828582 5.022175 4.980114 4.792476 33 H 4.038725 5.140994 6.065573 6.014233 5.067446 34 H 1.079196 2.125190 3.391288 3.871890 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772153 7.657689 38 H 8.977697 10.079454 10.555270 10.047923 8.986050 39 H 11.037495 12.032327 12.339919 11.742582 10.769493 40 H 9.884117 10.592004 10.414481 9.544387 8.797491 41 H 7.484927 8.279070 8.195811 7.334339 6.465832 42 H 4.063485 5.010439 5.097938 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011806 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252524 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310357 6.705437 7.293078 8.742448 34 H 3.872023 4.586402 6.223316 6.563967 7.929507 35 H 6.001624 7.057907 9.137990 8.878777 9.910486 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704524 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765851 4.056707 2.659370 2.141743 42 H 2.688784 3.879956 6.077345 5.891519 7.085110 43 H 2.822327 3.551089 5.273400 5.467321 6.788726 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611149 10.960863 11.502311 10.794605 9.422748 34 H 8.928007 10.205454 10.584656 9.764545 8.423527 35 H 11.150051 12.173069 12.087968 10.959498 9.817808 36 H 6.237207 7.306140 7.293620 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542930 8.529021 7.244365 43 H 7.790619 9.043861 9.407602 8.602455 7.276769 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921890 4.153819 0.000000 34 H 11.969138 4.998870 3.573112 0.000000 35 H 13.293215 5.619043 7.026576 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331701 6.968878 10.060726 38 H 4.567524 12.456758 9.351183 8.837675 11.423208 39 H 2.664813 14.566908 11.687104 11.013772 13.134802 40 H 2.667191 13.153022 11.410745 10.281931 11.082060 41 H 4.584258 10.742743 8.974720 7.876877 8.962901 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783306 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589028 2.203977 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047879 8.449414 10.359993 8.868507 43 H 3.377194 6.095171 7.739846 9.860261 9.135314 41 42 43 41 H 0.000000 42 H 6.508983 0.000000 43 H 6.764764 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066558831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714497821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000580 -0.000000201 -0.000000458 2 9 -0.000001808 0.000001820 0.000000755 3 9 0.000000287 -0.000000039 0.000000086 4 8 -0.000001204 0.000000044 -0.000000460 5 1 -0.000001362 0.000000425 -0.000000192 6 7 -0.000002249 -0.000000183 -0.000001060 7 7 -0.000001139 -0.000000334 -0.000000754 8 7 -0.000001244 -0.000000431 -0.000000862 9 7 0.000000627 -0.000000069 0.000000129 10 7 0.000003490 -0.000000535 0.000000979 11 6 -0.000001750 -0.000000188 -0.000000860 12 6 -0.000001900 -0.000000351 -0.000001083 13 6 -0.000000699 -0.000000567 -0.000000764 14 6 -0.000000612 -0.000000038 -0.000000399 15 6 -0.000000774 0.000000564 0.000000033 16 6 -0.000001269 0.000000914 0.000000256 17 6 -0.000001255 0.000001423 0.000000579 18 6 -0.000000625 0.000001591 0.000000946 19 6 -0.000000251 0.000000355 0.000000629 20 6 -0.000000250 0.000000700 0.000000250 21 6 0.000000006 -0.000000075 -0.000000236 22 6 0.000000009 -0.000000228 -0.000000052 23 6 -0.000000045 -0.000000248 -0.000000136 24 6 0.000000591 -0.000000353 0.000000135 25 6 0.000001225 -0.000000306 0.000000243 26 6 0.000001223 -0.000000410 0.000000157 27 6 0.000001813 -0.000000525 0.000000340 28 6 0.000002402 -0.000000429 0.000000619 29 6 0.000002416 -0.000000304 0.000000665 30 6 0.000001831 -0.000000292 0.000000499 31 6 0.000002974 -0.000000449 0.000000922 32 1 -0.000001849 -0.000000086 -0.000000820 33 1 -0.000002105 -0.000000398 -0.000001180 34 1 -0.000001685 0.000000933 0.000000075 35 1 -0.000000750 0.000001714 0.000001149 36 1 0.000000413 -0.000000066 0.000000073 37 1 -0.000000177 -0.000000302 -0.000000284 38 1 0.000000769 -0.000000442 -0.000000045 39 1 0.000001797 -0.000000539 0.000000313 40 1 0.000002864 -0.000000296 0.000000924 41 1 0.000001823 -0.000000205 0.000000565 42 1 -0.000000234 -0.000000689 -0.000000661 43 1 -0.000000741 -0.000000903 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000045 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 DE= -1.23D-11 DEPred=-1.83D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00365 0.00526 0.00621 0.01024 Eigenvalues --- 0.01180 0.01268 0.01506 0.01615 0.01840 Eigenvalues --- 0.01878 0.01880 0.01955 0.02093 0.02115 Eigenvalues --- 0.02120 0.02158 0.02183 0.02186 0.02200 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02292 Eigenvalues --- 0.02330 0.02441 0.02481 0.02505 0.02531 Eigenvalues --- 0.02652 0.03602 0.04667 0.05284 0.05541 Eigenvalues --- 0.05850 0.06197 0.06467 0.07389 0.07519 Eigenvalues --- 0.07912 0.08239 0.09235 0.11972 0.12866 Eigenvalues --- 0.14751 0.15535 0.15854 0.15929 0.15983 Eigenvalues --- 0.16004 0.16007 0.16020 0.16035 0.16119 Eigenvalues --- 0.16170 0.16624 0.19803 0.21989 0.22077 Eigenvalues --- 0.22868 0.23051 0.23146 0.23658 0.23707 Eigenvalues --- 0.23940 0.24274 0.24753 0.24889 0.24990 Eigenvalues --- 0.25090 0.25477 0.25844 0.26192 0.26727 Eigenvalues --- 0.28339 0.29653 0.33390 0.33717 0.34835 Eigenvalues --- 0.34910 0.35462 0.35491 0.35805 0.35863 Eigenvalues --- 0.35880 0.35914 0.35955 0.36116 0.36294 Eigenvalues --- 0.36394 0.36459 0.36844 0.38441 0.40820 Eigenvalues --- 0.41283 0.41491 0.42083 0.42602 0.42977 Eigenvalues --- 0.44121 0.45202 0.45393 0.46250 0.46590 Eigenvalues --- 0.46840 0.47173 0.47431 0.47915 0.49717 Eigenvalues --- 0.50554 0.52146 0.52438 0.52601 0.53219 Eigenvalues --- 0.54045 0.54819 0.55814 0.56863 0.57195 Eigenvalues --- 0.60732 0.66793 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.29459064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09889931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 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0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 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0.00000 -3.10126 D64 0.09437 -0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08059 -0.00000 0.00000 0.00000 0.00000 -3.08059 D80 0.06183 -0.00000 0.00000 0.00000 0.00000 0.06183 D81 0.07220 0.00000 0.00000 0.00000 0.00000 0.07220 D82 -3.06857 0.00000 0.00000 0.00000 0.00000 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.066093D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337686 7.762973 2 9 0 -0.207802 7.359435 1.446866 3 9 0 3.021738 10.099791 4.842644 4 8 0 2.778005 5.894571 5.090835 5 1 0 1.833369 5.707139 5.031708 6 7 0 4.858087 6.236919 1.509919 7 7 0 4.811940 8.239445 2.552733 8 7 0 4.709561 7.232495 3.448183 9 7 0 1.913368 7.710854 8.767357 10 7 0 -0.152260 9.184179 15.913783 11 6 0 4.902500 7.589925 1.410660 12 6 0 4.726648 6.050765 2.807209 13 6 0 4.458343 7.509259 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280507 7.344775 3.255835 17 6 0 0.549334 8.051922 2.318917 18 6 0 0.526646 9.444733 2.298551 19 6 0 1.345471 10.136875 3.167227 20 6 0 2.114412 9.440416 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246374 7.099553 7.624132 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071454 6.440555 12.146415 27 6 0 0.704647 6.915507 13.391569 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737167 9.179107 12.527205 30 6 0 1.103401 8.694037 11.286660 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010952 8.109757 0.473426 33 1 0 4.644225 5.110472 3.323692 34 1 0 1.264714 6.266219 3.222204 35 1 0 -0.175291 9.935745 1.632006 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203395 5.376442 12.014758 39 1 0 0.550181 6.231382 14.212715 40 1 0 0.605570 10.239828 12.682331 41 1 0 1.261121 9.371727 10.461054 42 1 0 4.739387 8.538941 5.022763 43 1 0 5.050563 6.842227 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067178 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443822 4.554488 0.964864 0.000000 6 N 6.840546 5.189148 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629230 8 N 5.322985 5.310541 3.607583 2.866925 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239852 10 N 9.323482 14.581648 11.553472 11.685212 11.595348 11 C 7.248673 5.115626 4.649216 4.575084 5.106509 12 C 5.592800 5.283176 4.841934 3.006086 3.665724 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384743 6.577339 4.416873 4.349662 24 C 2.556178 8.525364 6.045844 4.883217 4.854747 25 C 3.983755 9.747534 7.049337 6.339126 6.286188 26 C 4.667259 10.814859 8.398731 7.279534 7.192876 27 C 6.042411 11.987726 9.412370 8.616456 8.521822 28 C 6.745812 12.197493 9.268762 9.106743 9.029345 29 C 6.300485 11.268455 8.069659 8.381694 8.332989 30 C 4.996058 10.016085 6.868879 7.002111 6.969852 31 C 8.168032 13.504363 10.512572 10.529585 10.444559 32 H 8.278355 5.361527 5.196853 5.586910 6.053721 33 H 5.056296 5.667669 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033523 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150674 7.641181 5.187370 5.075187 38 H 4.375173 10.844542 8.778133 7.119591 7.019204 39 H 6.725655 12.837989 10.434147 9.396028 9.285058 40 H 7.133312 11.627292 8.204765 9.012855 8.976903 41 H 4.949786 9.352146 5.932654 6.575014 6.575293 42 H 4.902222 6.217150 2.327877 3.293076 4.057600 43 H 3.936375 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132148 3.710230 3.436279 5.559802 12.870892 17 C 4.744899 4.273131 4.387959 6.599947 13.659964 18 C 5.447329 4.458820 4.869541 6.839210 13.634638 19 C 5.504071 3.999282 4.453252 6.129399 12.869558 20 C 4.924739 3.311680 3.460416 5.026435 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796600 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292258 10.453036 9.461618 3.706819 4.818507 27 C 12.604966 11.666321 10.724306 4.845299 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125141 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980592 4.113955 3.584930 5.766840 13.099560 35 H 6.247489 5.347678 5.870932 7.760533 14.301557 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686010 3.330747 7.686279 38 H 11.155664 10.523702 9.440569 4.061915 5.615964 39 H 13.413393 12.575774 11.583515 5.805088 3.479377 40 H 12.606743 11.149163 10.543068 4.840771 3.482956 41 H 10.143372 8.742535 8.102371 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640116 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681670 3.821365 2.387438 18 C 4.834952 5.423815 5.064633 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219100 5.638880 4.715266 5.817287 24 C 8.978289 7.630363 5.692626 4.776313 5.735546 25 C 10.332508 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036590 8.126103 7.271987 8.210275 27 C 12.712946 11.355745 9.360293 8.528435 9.402713 28 C 12.953871 11.779712 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638965 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648176 7.950156 6.547647 5.658867 6.776455 38 H 11.446824 9.881649 8.164362 7.315458 8.345299 39 H 13.589737 12.147472 10.237265 9.412690 10.330592 40 H 12.350553 11.491282 9.156496 8.403660 8.920467 41 H 9.916859 9.034379 6.731680 5.930813 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272723 23 C 6.412589 7.605927 8.200545 7.762835 6.632991 24 C 6.523797 7.609641 7.973389 7.367837 6.278664 25 C 7.825338 8.822350 9.066337 8.400006 7.389376 26 C 8.938888 9.972403 10.310302 9.714097 8.695065 27 C 10.161151 11.131900 11.379092 10.738950 9.776886 28 C 10.400106 11.269744 11.346630 10.612499 9.732242 29 C 9.466694 10.272048 10.234268 9.428496 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757834 12.579551 12.595314 11.841701 11.014331 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266687 8.466009 9.139045 8.772151 7.657688 38 H 8.977695 10.079451 10.555267 10.047921 8.986049 39 H 11.037492 12.032324 12.339915 11.742580 10.769492 40 H 9.884113 10.592000 10.414476 9.544384 8.797489 41 H 7.484924 8.279066 8.195807 7.334336 6.465831 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620948 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586400 6.223314 6.563965 7.929504 35 H 6.001623 7.057905 9.137987 8.878774 9.910481 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704524 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077347 5.891521 7.085112 43 H 2.822328 3.551091 5.273403 5.467324 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432399 13.669270 13.856631 12.833641 11.512444 33 H 9.611152 10.960866 11.502314 10.794607 9.422750 34 H 8.928005 10.205451 10.584653 9.764541 8.423524 35 H 11.150046 12.173063 12.087962 10.959491 9.817802 36 H 6.237207 7.306141 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282715 9.431415 9.542932 8.529022 7.244367 43 H 7.790623 9.043865 9.407605 8.602458 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998871 3.573114 0.000000 35 H 13.293208 5.619045 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682493 7.331704 6.968876 10.060723 38 H 4.567524 12.456759 9.351186 8.837673 11.423203 39 H 2.664813 14.566909 11.687107 11.013769 13.134796 40 H 2.667191 13.153021 11.410747 10.281928 11.082053 41 H 4.584258 10.742743 8.974721 7.876874 8.962895 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783309 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449416 10.359995 8.868508 43 H 3.377195 6.095175 7.739850 9.860265 9.135316 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764766 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066223450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714162453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2020 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3373 2676. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 1 cycles NFock= 1 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 -0.000000598 -0.000000191 -0.000000417 2 9 -0.000001778 0.000001791 0.000000694 3 9 0.000000299 0.000000009 0.000000220 4 8 -0.000001224 0.000000064 -0.000000432 5 1 -0.000001325 0.000000436 -0.000000217 6 7 -0.000002187 -0.000000214 -0.000001056 7 7 -0.000001145 -0.000000323 -0.000000763 8 7 -0.000001291 -0.000000441 -0.000000873 9 7 0.000000591 -0.000000248 0.000000143 10 7 0.000003544 -0.000000560 0.000001010 11 6 -0.000001701 -0.000000186 -0.000000866 12 6 -0.000001936 -0.000000346 -0.000001055 13 6 -0.000000706 -0.000000550 -0.000000728 14 6 -0.000000720 -0.000000085 -0.000000396 15 6 -0.000000707 0.000000511 0.000000117 16 6 -0.000001274 0.000000927 0.000000196 17 6 -0.000001273 0.000001402 0.000000646 18 6 -0.000000699 0.000001347 0.000000795 19 6 -0.000000180 0.000000812 0.000000715 20 6 -0.000000275 0.000000490 0.000000214 21 6 -0.000000075 -0.000000131 -0.000000021 22 6 0.000000050 -0.000000083 -0.000000133 23 6 0.000000004 -0.000000280 -0.000000203 24 6 0.000000636 -0.000000120 -0.000000000 25 6 0.000001213 -0.000000327 0.000000249 26 6 0.000001234 -0.000000392 0.000000126 27 6 0.000001831 -0.000000530 0.000000360 28 6 0.000002426 -0.000000449 0.000000555 29 6 0.000002411 -0.000000293 0.000000653 30 6 0.000001805 -0.000000307 0.000000497 31 6 0.000002925 -0.000000414 0.000000950 32 1 -0.000001834 -0.000000088 -0.000000823 33 1 -0.000002114 -0.000000386 -0.000001183 34 1 -0.000001681 0.000000936 0.000000081 35 1 -0.000000745 0.000001732 0.000001091 36 1 0.000000401 -0.000000121 0.000000055 37 1 -0.000000160 -0.000000307 -0.000000278 38 1 0.000000772 -0.000000447 -0.000000044 39 1 0.000001807 -0.000000537 0.000000322 40 1 0.000002862 -0.000000307 0.000000932 41 1 0.000001811 -0.000000212 0.000000573 42 1 -0.000000241 -0.000000693 -0.000000675 43 1 -0.000000753 -0.000000890 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000082 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 Trust test= 0.00D+00 RLast= 6.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00349 0.00513 0.00649 0.01032 Eigenvalues --- 0.01173 0.01270 0.01494 0.01652 0.01824 Eigenvalues --- 0.01847 0.01883 0.01979 0.02093 0.02117 Eigenvalues --- 0.02124 0.02147 0.02181 0.02188 0.02196 Eigenvalues --- 0.02230 0.02234 0.02255 0.02265 0.02289 Eigenvalues --- 0.02411 0.02451 0.02487 0.02509 0.02523 Eigenvalues --- 0.02666 0.03624 0.04684 0.05260 0.05535 Eigenvalues --- 0.05944 0.06268 0.06594 0.07321 0.07590 Eigenvalues --- 0.07912 0.08257 0.09237 0.11978 0.12872 Eigenvalues --- 0.14732 0.15503 0.15865 0.15935 0.15985 Eigenvalues --- 0.16004 0.16007 0.16021 0.16036 0.16126 Eigenvalues --- 0.16159 0.16653 0.19756 0.21834 0.22028 Eigenvalues --- 0.22939 0.23039 0.23359 0.23647 0.23701 Eigenvalues --- 0.23918 0.24234 0.24769 0.24879 0.24990 Eigenvalues --- 0.25119 0.25466 0.25839 0.26186 0.26743 Eigenvalues --- 0.28338 0.29618 0.33279 0.33593 0.34811 Eigenvalues --- 0.34904 0.35463 0.35487 0.35805 0.35865 Eigenvalues --- 0.35881 0.35914 0.35955 0.36110 0.36292 Eigenvalues --- 0.36400 0.36453 0.36820 0.38606 0.40793 Eigenvalues --- 0.41247 0.41502 0.42087 0.42631 0.42977 Eigenvalues --- 0.44070 0.45209 0.45427 0.46251 0.46579 Eigenvalues --- 0.46821 0.47165 0.47435 0.47888 0.49730 Eigenvalues --- 0.50508 0.52126 0.52454 0.52620 0.53264 Eigenvalues --- 0.54060 0.54827 0.55862 0.56846 0.57269 Eigenvalues --- 0.60726 0.66790 1.28766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.79735660D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03766352D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52531 R15 2.18998 -0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00001 -0.00001 1.91843 A25 1.95858 -0.00000 0.00000 -0.00001 -0.00001 1.95857 A26 1.84941 0.00000 0.00000 0.00002 0.00002 1.84943 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 -0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00001 -0.00001 3.08270 D3 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00001 -0.00001 -2.85088 D6 -0.77290 -0.00000 0.00000 -0.00002 -0.00002 -0.77293 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30058 D8 0.00357 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0.00001 0.00793 D27 -3.08213 0.00000 0.00000 0.00002 0.00002 -3.08211 D28 -0.00764 -0.00000 0.00000 -0.00001 -0.00001 -0.00764 D29 -3.13922 -0.00000 0.00000 -0.00001 -0.00001 -3.13923 D30 1.21208 -0.00000 0.00000 -0.00002 -0.00002 1.21207 D31 -0.88622 -0.00000 0.00000 -0.00001 -0.00001 -0.88623 D32 -2.93951 -0.00000 0.00000 -0.00002 -0.00002 -2.93954 D33 -2.99282 0.00000 0.00000 -0.00002 -0.00002 -2.99284 D34 1.19207 0.00000 0.00000 -0.00001 -0.00001 1.19206 D35 -0.86123 -0.00000 0.00000 -0.00003 -0.00003 -0.86125 D36 -0.88946 -0.00000 0.00000 -0.00002 -0.00002 -0.88947 D37 -2.98775 0.00000 0.00000 -0.00001 -0.00001 -2.98776 D38 1.24214 -0.00000 0.00000 -0.00003 -0.00003 1.24211 D39 -0.06790 -0.00000 0.00000 -0.00003 -0.00003 -0.06793 D40 -3.11972 0.00000 0.00000 -0.00001 -0.00001 -3.11974 D41 1.95810 -0.00000 0.00000 -0.00003 -0.00003 1.95807 D42 -1.09372 0.00000 0.00000 -0.00002 -0.00002 -1.09374 D43 -2.20511 -0.00000 0.00000 -0.00004 -0.00004 -2.20515 D44 1.02625 -0.00000 0.00000 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D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 0.00000 0.00000 -0.00001 -0.00001 0.09437 D65 0.09657 -0.00000 0.00000 -0.00001 -0.00001 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00002 -0.00002 -2.99099 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00001 0.00001 3.04291 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04785 D71 0.09124 -0.00000 0.00000 -0.00002 -0.00002 0.09122 D72 -3.10885 -0.00000 0.00000 -0.00003 -0.00003 -3.10889 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06620 D74 0.01690 -0.00000 0.00000 -0.00001 -0.00001 0.01688 D75 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00001 0.00001 3.13487 D77 -3.13005 -0.00000 0.00000 0.00001 0.00001 -3.13004 D78 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D79 -3.08059 0.00000 0.00000 0.00008 0.00008 -3.08051 D80 0.06183 0.00000 0.00000 0.00007 0.00007 0.06190 D81 0.07220 0.00000 0.00000 0.00008 0.00008 0.07228 D82 -3.06857 -0.00000 0.00000 0.00007 0.00007 -3.06850 D83 -3.13836 -0.00000 0.00000 -0.00001 -0.00001 -3.13836 D84 0.00846 -0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 0.00000 0.00000 0.00001 0.00001 3.13857 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000479 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-6.362879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234330 5.337696 7.762965 2 9 0 -0.207673 7.359468 1.446688 3 9 0 3.021660 10.099816 4.842672 4 8 0 2.777912 5.894591 5.090826 5 1 0 1.833275 5.707170 5.031683 6 7 0 4.858120 6.236873 1.509989 7 7 0 4.811959 8.239413 2.552776 8 7 0 4.709537 7.232476 3.448235 9 7 0 1.913298 7.710861 8.767358 10 7 0 -0.152124 9.184146 15.913852 11 6 0 4.902552 7.589877 1.410714 12 6 0 4.726630 6.050737 2.807276 13 6 0 4.458275 7.509262 4.837527 14 6 0 2.967574 7.287524 5.177273 15 6 0 2.070871 8.054757 4.158625 16 6 0 1.280529 7.344803 3.255746 17 6 0 0.549411 8.051953 2.318785 18 6 0 0.526729 9.444763 2.298417 19 6 0 1.345500 10.136902 3.167148 20 6 0 2.114383 9.440441 4.052112 21 6 0 2.615159 7.815142 6.503883 22 6 0 2.246290 7.099564 7.624125 23 6 0 1.783819 5.497922 9.376054 24 6 0 1.659190 6.840551 9.749088 25 6 0 1.273352 7.321743 11.081154 26 6 0 1.071574 6.440552 12.146457 27 6 0 0.704801 6.915496 13.391625 28 6 0 0.535487 8.288934 13.586202 29 6 0 0.737105 9.179085 12.527222 30 6 0 1.103305 8.694022 11.286664 31 6 0 0.156061 8.783305 14.871081 32 1 0 5.011045 8.109695 0.473478 33 1 0 4.644179 5.110452 3.323768 34 1 0 1.264741 6.266247 3.222112 35 1 0 -0.175158 9.935778 1.631822 36 1 0 2.629670 8.888814 6.625496 37 1 0 1.621444 4.624662 9.985585 38 1 0 1.203594 5.376447 12.014812 39 1 0 0.550434 6.231374 14.212791 40 1 0 0.605439 10.239799 12.682338 41 1 0 1.260931 9.371710 10.461039 42 1 0 4.739318 8.538946 5.022795 43 1 0 5.050472 6.842238 5.460742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067270 0.000000 3 F 5.641435 5.428702 0.000000 4 O 2.783153 4.933491 4.219587 0.000000 5 H 2.785185 4.443845 4.554484 0.964864 0.000000 6 N 6.840504 5.189074 5.422332 4.155335 4.672537 7 N 6.496938 5.214829 3.451072 4.009643 4.629233 8 N 5.322944 5.310487 3.607634 2.866918 3.620324 9 N 2.596879 7.629824 4.726387 4.190857 4.239864 10 N 9.323481 14.581885 11.553458 11.685212 11.595377 11 C 7.248643 5.115544 4.649288 4.575075 5.106512 12 C 5.592748 5.283117 4.841983 3.006074 3.665723 13 C 4.268468 5.769862 2.962239 2.344130 3.189962 14 C 3.320434 4.899453 2.832643 1.408442 1.950731 15 C 4.516681 3.609681 2.356732 2.456669 2.515920 16 C 5.025260 2.342574 3.624910 2.777191 2.478170 17 C 6.312308 1.346576 4.083597 4.159884 3.808691 18 C 7.045934 2.369229 3.623122 5.046691 4.811176 19 C 6.704024 3.617523 2.370289 4.873351 4.830833 20 C 5.533294 4.063328 1.372192 3.753965 3.869871 21 C 2.805005 5.809582 2.853875 2.389924 2.687426 22 C 1.767371 6.652084 4.164035 2.855204 2.971548 23 C 1.682465 8.384882 6.577327 4.416870 4.349688 24 C 2.556178 8.525509 6.045829 4.883215 4.854767 25 C 3.983754 9.747707 7.049321 6.339124 6.286211 26 C 4.667258 10.815080 8.398710 7.279533 7.192916 27 C 6.042411 11.987962 9.412349 8.616455 8.521862 28 C 6.745811 12.197705 9.268746 9.106743 9.029372 29 C 6.300484 11.268622 8.069649 8.381693 8.333000 30 C 4.996058 10.016228 6.868870 7.002109 6.969858 31 C 8.168032 13.504590 10.512557 10.529585 10.444587 32 H 8.278330 5.361436 5.196931 5.586902 6.053725 33 H 5.056232 5.667625 5.461995 2.687066 3.342787 34 H 4.735151 2.552502 4.517658 2.433086 1.977460 35 H 8.033611 2.583158 4.533885 6.084121 5.785671 36 H 3.749742 6.099956 2.190580 3.367871 3.646552 37 H 2.413314 9.150825 7.641169 5.187369 5.075217 38 H 4.375171 10.844782 8.778107 7.119588 7.019257 39 H 6.725654 12.838252 10.434124 9.396027 9.285107 40 H 7.133312 11.627438 8.204760 9.012854 8.976906 41 H 4.949786 9.352243 5.932651 6.575012 6.575282 42 H 4.902193 6.217108 2.327897 3.293077 4.057600 43 H 3.936309 6.635379 3.887146 2.489860 3.438434 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184056 1.351392 0.000000 9 N 7.969568 6.877692 6.028339 0.000000 10 N 15.532554 14.284713 13.521700 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941693 15.441258 12 C 1.317152 2.205075 1.344481 6.796575 14.331881 13 C 3.584879 2.424521 1.438706 4.686270 12.113876 14 C 4.257581 3.346017 2.455002 3.765558 11.340363 15 C 4.253085 3.182203 2.853657 4.624231 12.016763 16 C 4.132110 3.710188 3.436243 5.559880 12.871027 17 C 4.744854 4.273079 4.387920 6.600047 13.660156 18 C 5.447305 4.458786 4.869516 6.839312 13.634839 19 C 5.504081 3.999283 4.453252 6.129472 12.869697 20 C 4.924767 3.311706 3.460434 5.026473 12.079057 21 C 5.697436 4.540615 3.750054 2.372088 9.903512 22 C 6.704368 5.796594 4.850083 1.338488 8.877919 23 C 8.477756 7.952517 6.834291 2.298776 7.751060 24 C 8.858912 7.980205 7.011346 1.336339 6.839416 25 C 10.277874 9.278852 8.371188 2.431994 5.371732 26 C 11.292204 10.452995 9.461553 3.706817 4.818507 27 C 12.604914 11.666283 10.724243 4.845298 3.498960 28 C 12.989650 11.833307 11.014407 5.045174 2.586923 29 C 12.125130 10.815591 10.099381 4.204246 3.501431 30 C 10.757303 9.499557 8.751114 2.823047 4.819460 31 C 14.391402 13.180055 12.394379 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862480 16.316186 33 H 2.145783 3.226914 2.126676 6.622123 14.075146 34 H 3.980527 4.113897 3.584878 5.766914 13.099692 35 H 6.247450 5.347630 5.870898 7.760656 14.301814 36 H 6.177959 4.665957 4.142980 2.547222 9.700473 37 H 9.214717 8.859597 7.685958 3.330746 7.686273 38 H 11.155590 10.523640 9.440483 4.061911 5.615965 39 H 13.413328 12.575722 11.583437 5.805086 3.479376 40 H 12.606748 11.149189 10.543068 4.840774 3.482956 41 H 10.143385 8.742570 8.102384 2.460195 5.636052 42 H 4.201602 2.489175 2.046214 4.763808 11.956488 43 H 4.001489 3.235005 2.078150 4.640051 11.908780 11 12 13 14 15 11 C 0.000000 12 C 2.085734 0.000000 13 C 3.456433 2.514205 0.000000 14 C 4.245294 3.200125 1.544922 0.000000 15 C 3.973103 3.591002 2.541293 1.558963 0.000000 16 C 4.072254 3.708281 3.553470 2.557669 1.394227 17 C 4.470788 4.657536 4.681644 3.821363 2.387438 18 C 4.834920 5.423792 5.064613 4.347323 2.788703 19 C 4.714342 5.315854 4.402730 3.845866 2.417544 20 C 4.263268 4.456854 3.136903 2.574680 1.390453 21 C 5.587780 4.608290 2.503474 1.470535 2.419483 22 C 6.775146 5.518529 3.581321 2.557864 3.599008 23 C 8.806214 7.219043 5.638832 4.715264 5.817333 24 C 8.978272 7.630317 5.692581 4.776311 5.735595 25 C 10.332492 9.055254 7.011546 6.142261 7.006765 26 C 11.456593 10.036518 8.126029 7.271981 8.210342 27 C 12.712912 11.355675 9.360220 8.528431 9.402784 28 C 12.953858 11.779662 9.619535 8.810673 9.554656 29 C 11.977198 10.962674 8.704414 7.910420 8.548477 30 C 10.638975 9.592468 7.365517 6.540520 7.221757 31 C 14.322532 13.186827 10.991107 10.203523 10.906603 32 H 1.077216 3.125191 4.439708 5.193980 4.714653 33 H 3.142305 1.075963 2.842590 3.314533 3.998479 34 H 4.273971 3.493309 3.788576 2.786629 2.173861 35 H 5.597792 6.364178 6.134593 5.427729 3.868801 36 H 5.834995 5.199107 2.905820 2.185328 2.663335 37 H 9.648138 7.950093 6.547596 5.658866 6.776503 38 H 11.446766 9.881557 8.164267 7.315448 8.345369 39 H 13.589689 12.147387 10.237177 9.412684 10.330669 40 H 12.350578 11.491271 9.156486 8.403667 8.920515 41 H 9.916890 9.034380 6.731687 5.930822 6.489282 42 H 3.738249 3.331647 1.083309 2.174625 2.846372 43 H 4.121113 2.787872 1.088125 2.148743 3.470408 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393144 0.000000 19 C 2.794260 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365610 1.363598 0.000000 21 C 3.543001 4.673161 4.970226 4.258686 2.983883 22 C 4.480578 5.650935 6.067949 5.468226 4.272749 23 C 6.412678 7.606042 8.200656 7.762910 6.633030 24 C 6.523890 7.609763 7.973511 7.367921 6.278707 25 C 7.825445 8.822494 9.066483 8.400108 7.389428 26 C 8.939020 9.972582 10.310481 9.714218 8.695126 27 C 10.161290 11.132091 11.379286 10.739082 9.776951 28 C 10.400231 11.269917 11.346810 10.612624 9.732305 29 C 9.466793 10.272187 10.234417 9.428602 8.590267 30 C 8.145394 9.007880 9.037955 8.250279 7.342899 31 C 11.757965 12.579735 12.595507 11.841834 11.014397 32 H 4.716230 4.828526 5.022141 4.980125 4.792510 33 H 4.038699 5.140966 6.065558 6.014235 5.067461 34 H 1.079196 2.125192 3.391289 3.871888 3.389145 35 H 3.386636 2.132069 1.085399 2.170271 3.368258 36 H 3.944536 4.855468 4.843041 3.894482 2.681812 37 H 7.266782 8.466131 9.139164 8.772230 7.657729 38 H 8.977839 10.079644 10.555457 10.048046 8.986111 39 H 11.037645 12.032534 12.340127 11.742722 10.769562 40 H 9.884199 10.592122 10.414610 9.544482 8.797539 41 H 7.484984 8.279149 8.195900 7.334406 6.465868 42 H 4.063454 5.010404 5.097906 4.185079 2.940272 43 H 4.396255 5.620930 6.102269 5.462802 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379513 0.000000 23 C 3.782856 2.418345 0.000000 24 C 3.520661 2.219739 1.399050 0.000000 25 C 4.795341 3.598197 2.548385 1.467929 0.000000 26 C 6.009226 4.718659 3.011807 2.500534 1.397170 27 C 7.204153 5.972782 4.393018 3.766238 2.413827 28 C 7.396536 6.315679 5.203213 4.252524 2.784811 29 C 6.455079 5.535558 4.957462 3.746600 2.414207 30 C 5.092457 4.154865 3.785312 2.471538 1.397963 31 C 8.774651 7.728028 6.605957 5.680537 4.212844 32 H 6.495600 7.732787 9.823044 9.943973 11.274485 33 H 4.641703 5.310322 6.705368 7.293020 8.742387 34 H 3.872044 4.586456 6.223405 6.564056 7.929608 35 H 6.001662 7.057990 9.138123 8.878923 9.910663 36 H 1.080635 2.084623 4.447379 3.859280 4.914082 37 H 4.825854 3.477364 1.077254 2.228793 2.931839 38 H 6.189514 4.830578 2.704526 2.735814 2.158879 39 H 8.136257 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175677 5.899618 4.611858 3.394842 41 H 4.462726 3.765854 4.056703 2.659370 2.141743 42 H 2.688785 3.879939 6.077307 5.891483 7.085070 43 H 2.822310 3.551039 5.273317 5.467239 6.788637 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397448 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432374 13.669249 13.856633 12.833663 11.512465 33 H 9.611063 10.960777 11.502246 10.794562 9.422711 34 H 8.928138 10.205589 10.584774 9.764635 8.423607 35 H 11.150269 12.173307 12.088189 10.959678 9.817963 36 H 6.237200 7.306135 7.293620 6.204550 4.908587 37 H 2.875619 4.205861 5.250775 5.290061 4.303599 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282642 9.431343 9.542884 8.529004 7.244355 43 H 7.790492 9.043734 9.407503 8.602391 7.276716 31 32 33 34 35 31 C 0.000000 32 H 15.209063 0.000000 33 H 12.921823 4.153818 0.000000 34 H 11.969262 4.998808 3.573065 0.000000 35 H 13.293453 5.618989 7.026554 4.250622 0.000000 36 H 8.609272 6.642687 5.407002 4.508205 5.822368 37 H 6.581013 10.682463 7.331625 6.968974 10.060869 38 H 4.567524 12.456714 9.351076 8.837820 11.423438 39 H 2.664813 14.566876 11.687003 11.013923 13.135063 40 H 2.667191 13.153060 11.410718 10.282008 11.082224 41 H 4.584259 10.742784 8.974705 7.876927 8.963013 42 H 10.865297 4.577596 3.827574 4.525517 6.132040 43 H 10.783203 5.145951 2.780435 4.435650 7.178986 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589017 2.203983 0.000000 39 H 8.303750 4.647350 2.447168 0.000000 40 H 6.527482 6.311458 4.945258 4.291012 0.000000 41 H 4.100979 4.784401 4.287147 4.943902 2.473342 42 H 2.672390 7.047839 8.449322 10.359907 8.868509 43 H 3.377189 6.095086 7.739693 9.860114 9.135272 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764748 1.779729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355222 0.0584714 0.0557009 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6049032740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5696971593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000104 0.000059 -0.000037 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2476 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3237 1780. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.29D-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 -0.000000727 0.000000023 -0.000000385 2 9 -0.000001892 0.000001683 0.000000564 3 9 0.000000242 -0.000000169 -0.000000014 4 8 -0.000001277 0.000000036 -0.000000315 5 1 -0.000001297 0.000000446 -0.000000201 6 7 -0.000002537 0.000000068 -0.000001346 7 7 -0.000000765 -0.000000431 -0.000000715 8 7 -0.000001812 -0.000000584 -0.000001166 9 7 0.000000596 -0.000000017 -0.000000074 10 7 0.000003499 -0.000000523 0.000000979 11 6 -0.000001830 -0.000000082 -0.000001119 12 6 -0.000001253 -0.000000347 -0.000000393 13 6 -0.000000908 -0.000000548 -0.000000463 14 6 -0.000000825 -0.000000075 -0.000000288 15 6 -0.000000422 0.000000376 0.000000231 16 6 -0.000001291 0.000000933 0.000000126 17 6 -0.000001283 0.000001395 0.000000751 18 6 -0.000000770 0.000001436 0.000000855 19 6 -0.000000289 0.000000907 0.000000624 20 6 0.000000092 0.000000607 0.000000402 21 6 0.000000145 -0.000000063 -0.000000410 22 6 0.000000167 -0.000000496 0.000000112 23 6 0.000000191 -0.000000249 -0.000000332 24 6 0.000000522 -0.000000384 0.000000324 25 6 0.000001266 -0.000000177 0.000000152 26 6 0.000001211 -0.000000454 0.000000135 27 6 0.000001805 -0.000000376 0.000000427 28 6 0.000002480 -0.000000501 0.000000520 29 6 0.000002385 -0.000000312 0.000000836 30 6 0.000001921 -0.000000409 0.000000472 31 6 0.000002903 -0.000000473 0.000000810 32 1 -0.000001871 -0.000000068 -0.000000874 33 1 -0.000002153 -0.000000407 -0.000001171 34 1 -0.000001745 0.000000916 0.000000104 35 1 -0.000000865 0.000001757 0.000001134 36 1 0.000000357 -0.000000091 0.000000096 37 1 -0.000000234 -0.000000292 -0.000000342 38 1 0.000000708 -0.000000445 -0.000000061 39 1 0.000001787 -0.000000542 0.000000281 40 1 0.000002849 -0.000000324 0.000000893 41 1 0.000001787 -0.000000186 0.000000580 42 1 -0.000000161 -0.000000640 -0.000000650 43 1 -0.000000706 -0.000000916 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000104 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 DE= 2.66D-10 DEPred=-6.36D-11 R=-4.18D+00 Trust test=-4.18D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00358 0.00521 0.00632 0.01019 Eigenvalues --- 0.01196 0.01280 0.01480 0.01638 0.01845 Eigenvalues --- 0.01873 0.01901 0.02004 0.02095 0.02117 Eigenvalues --- 0.02121 0.02157 0.02179 0.02189 0.02198 Eigenvalues --- 0.02230 0.02240 0.02254 0.02267 0.02290 Eigenvalues --- 0.02402 0.02424 0.02482 0.02507 0.02530 Eigenvalues --- 0.02654 0.03581 0.04702 0.05276 0.05540 Eigenvalues --- 0.05871 0.06107 0.06439 0.07321 0.07628 Eigenvalues --- 0.07919 0.08244 0.09241 0.11952 0.12870 Eigenvalues --- 0.14916 0.15510 0.15773 0.15928 0.15983 Eigenvalues --- 0.16005 0.16007 0.16022 0.16034 0.16112 Eigenvalues --- 0.16138 0.16648 0.19957 0.21981 0.22053 Eigenvalues --- 0.22867 0.23030 0.23269 0.23686 0.23706 Eigenvalues --- 0.23979 0.24263 0.24754 0.24888 0.25006 Eigenvalues --- 0.25164 0.25474 0.25844 0.26198 0.26758 Eigenvalues --- 0.28358 0.29725 0.33178 0.33483 0.34720 Eigenvalues --- 0.34909 0.35456 0.35485 0.35805 0.35865 Eigenvalues --- 0.35881 0.35922 0.35955 0.36125 0.36301 Eigenvalues --- 0.36403 0.36444 0.36826 0.38316 0.40716 Eigenvalues --- 0.41439 0.41519 0.42108 0.42671 0.42978 Eigenvalues --- 0.43954 0.45224 0.45525 0.46255 0.46595 Eigenvalues --- 0.46823 0.47172 0.47439 0.47899 0.49769 Eigenvalues --- 0.50512 0.52116 0.52448 0.52622 0.53364 Eigenvalues --- 0.54207 0.54870 0.55776 0.56900 0.57217 Eigenvalues --- 0.60687 0.66491 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.24668563D-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: 0.45327 0.54673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 -0.00000 -0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 -0.00000 0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 -0.00000 0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 -0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 -0.00000 0.00000 -0.00000 2.52937 R14 2.52531 0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 -0.00000 0.00000 -0.00000 2.91948 R19 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 0.00000 2.63471 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 -0.00000 0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 0.00000 2.63266 R28 2.60764 0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 -0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 -0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 -0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 -0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 -0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 -0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 0.00000 -0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 -0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 -0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 -0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 -0.00000 0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 0.00000 1.87832 A17 1.91781 0.00000 -0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 -0.00000 0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 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3.13723 0.00000 -0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 -0.00000 0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 -0.00000 -0.00000 -0.00000 0.05963 D62 -3.13740 -0.00000 -0.00000 -0.00000 -0.00001 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00001 0.00000 0.00001 0.09437 D65 0.09657 0.00000 0.00000 -0.00000 0.00000 0.09657 D66 -2.99099 0.00000 0.00001 -0.00000 0.00001 -2.99098 D67 -0.04192 -0.00000 -0.00000 0.00000 -0.00000 -0.04192 D68 3.04291 -0.00000 -0.00001 0.00000 -0.00000 3.04291 D69 3.04109 0.00000 -0.00000 0.00000 0.00000 3.04109 D70 -0.04785 -0.00000 -0.00000 -0.00000 -0.00000 -0.04786 D71 0.09122 0.00000 0.00001 -0.00000 0.00001 0.09123 D72 -3.10889 0.00000 0.00002 -0.00000 0.00001 -3.10887 D73 -3.06620 -0.00000 0.00000 -0.00000 -0.00000 -3.06620 D74 0.01688 0.00000 0.00001 -0.00000 0.00001 0.01689 D75 0.00389 -0.00000 -0.00000 -0.00000 -0.00000 0.00389 D76 3.13487 -0.00000 -0.00000 0.00000 -0.00000 3.13486 D77 -3.13004 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-0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 -0.00000 -0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.346309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234363 5.337692 7.762969 2 9 0 -0.207732 7.359444 1.446766 3 9 0 3.021689 10.099804 4.842657 4 8 0 2.777955 5.894581 5.090831 5 1 0 1.833320 5.707154 5.031694 6 7 0 4.858111 6.236900 1.509959 7 7 0 4.811951 8.239432 2.552758 8 7 0 4.709548 7.232489 3.448213 9 7 0 1.913328 7.710858 8.767357 10 7 0 -0.152182 9.184162 15.913821 11 6 0 4.902532 7.589905 1.410692 12 6 0 4.726643 6.050754 2.807248 13 6 0 4.458304 7.509264 4.837511 14 6 0 2.967609 7.287516 5.177274 15 6 0 2.070884 8.054743 4.158641 16 6 0 1.280519 7.344785 3.255784 17 6 0 0.549374 8.051932 2.318843 18 6 0 0.526685 9.444742 2.298476 19 6 0 1.345479 10.136885 3.167182 20 6 0 2.114391 9.440427 4.052123 21 6 0 2.615201 7.815135 6.503886 22 6 0 2.246328 7.099559 7.624128 23 6 0 1.783839 5.497920 9.376054 24 6 0 1.659207 6.840550 9.749086 25 6 0 1.273356 7.321745 11.081146 26 6 0 1.071501 6.440552 12.146433 27 6 0 0.704713 6.915500 13.391595 28 6 0 0.535461 8.288944 13.586183 29 6 0 0.737154 9.179097 12.527219 30 6 0 1.103369 8.694030 11.286667 31 6 0 0.156016 8.783318 14.871055 32 1 0 5.011006 8.109729 0.473456 33 1 0 4.644205 5.110466 3.323734 34 1 0 1.264730 6.266229 3.222152 35 1 0 -0.175227 9.935754 1.631904 36 1 0 2.629715 8.888807 6.625497 37 1 0 1.621460 4.624661 9.985584 38 1 0 1.203468 5.376442 12.014779 39 1 0 0.550286 6.231375 14.212748 40 1 0 0.605534 10.239815 12.682344 41 1 0 1.261051 9.371721 10.461054 42 1 0 4.739345 8.538948 5.022783 43 1 0 5.050512 6.842237 5.460712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067230 0.000000 3 F 5.641438 5.428702 0.000000 4 O 2.783153 4.933494 4.219585 0.000000 5 H 2.785176 4.443834 4.554485 0.964864 0.000000 6 N 6.840523 5.189109 5.422301 4.155343 4.672537 7 N 6.496950 5.214864 3.451037 4.009648 4.629233 8 N 5.322961 5.310513 3.607608 2.866922 3.620324 9 N 2.596878 7.629773 4.726394 4.190857 4.239860 10 N 9.323482 14.581782 11.553464 11.685211 11.595366 11 C 7.248656 5.115584 4.649253 4.575082 5.106513 12 C 5.592772 5.283146 4.841959 3.006082 3.665725 13 C 4.268483 5.769877 2.962227 2.344129 3.189961 14 C 3.320434 4.899455 2.832642 1.408442 1.950731 15 C 4.516666 3.609681 2.356731 2.456670 2.515916 16 C 5.025232 2.342574 3.624909 2.777194 2.478161 17 C 6.312274 1.346576 4.083596 4.159886 3.808682 18 C 7.045901 2.369229 3.623121 5.046693 4.811169 19 C 6.704002 3.617523 2.370289 4.873352 4.830830 20 C 5.533282 4.063327 1.372192 3.753965 3.869870 21 C 2.805005 5.809567 2.853880 2.389924 2.687428 22 C 1.767370 6.652049 4.164041 2.855204 2.971546 23 C 1.682465 8.384822 6.577332 4.416870 4.349677 24 C 2.556178 8.525446 6.045836 4.883215 4.854759 25 C 3.983755 9.747632 7.049328 6.339124 6.286202 26 C 4.667259 10.814975 8.398721 7.279532 7.192896 27 C 6.042411 11.987852 9.412360 8.616455 8.521843 28 C 6.745811 12.197612 9.268753 9.106742 9.029361 29 C 6.300485 11.268558 8.069653 8.381693 8.332999 30 C 4.996059 10.016175 6.868873 7.002109 6.969860 31 C 8.168032 13.504491 10.512563 10.529584 10.444576 32 H 8.278341 5.361481 5.196893 5.586908 6.053725 33 H 5.056261 5.667645 5.461976 2.687072 3.342789 34 H 4.735123 2.552501 4.517658 2.433091 1.977448 35 H 8.033571 2.583158 4.533885 6.084122 5.785663 36 H 3.749742 6.099943 2.190588 3.367872 3.646556 37 H 2.413313 9.150759 7.641174 5.187368 5.075205 38 H 4.375172 10.844661 8.778121 7.119588 7.019228 39 H 6.725655 12.838124 10.434136 9.396026 9.285082 40 H 7.133312 11.627388 8.204761 9.012854 8.976911 41 H 4.949787 9.352218 5.932650 6.575013 6.575295 42 H 4.902203 6.217129 2.327888 3.293077 4.057600 43 H 3.936336 6.635389 3.887140 2.489855 3.438429 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969575 6.877692 6.028348 0.000000 10 N 15.532567 14.284717 13.521717 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941694 15.441262 12 C 1.317153 2.205075 1.344480 6.796587 14.331903 13 C 3.584879 2.424522 1.438706 4.686281 12.113898 14 C 4.257580 3.346016 2.455001 3.765558 11.340362 15 C 4.253081 3.182203 2.853656 4.624213 12.016733 16 C 4.132128 3.710209 3.436260 5.559846 12.870969 17 C 4.744876 4.273106 4.387939 6.600003 13.660072 18 C 5.447317 4.458805 4.869528 6.839266 13.634749 19 C 5.504076 3.999284 4.453252 6.129439 12.869634 20 C 4.924752 3.311694 3.460424 5.026457 12.079027 21 C 5.697435 4.540611 3.750053 2.372088 9.903511 22 C 6.704375 5.796596 4.850091 1.338487 8.877919 23 C 8.477776 7.952529 6.834311 2.298776 7.751062 24 C 8.858927 7.980212 7.011361 1.336339 6.839416 25 C 10.277888 9.278858 8.371204 2.431993 5.371732 26 C 11.292230 10.453015 9.461584 3.706818 4.818507 27 C 12.604939 11.666301 10.724273 4.845299 3.498960 28 C 12.989664 11.833312 11.014424 5.045174 2.586923 29 C 12.125132 10.815582 10.099383 4.204245 3.501431 30 C 10.757304 9.499547 8.751113 2.823045 4.819460 31 C 14.391415 13.180060 12.394395 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862477 16.316182 33 H 2.145784 3.226914 2.126676 6.622141 14.075177 34 H 3.980559 4.113927 3.584903 5.766882 13.099635 35 H 6.247470 5.347656 5.870915 7.760600 14.301699 36 H 6.177952 4.665945 4.142973 2.547222 9.700472 37 H 9.214740 8.859611 7.685979 3.330747 7.686277 38 H 11.155628 10.523673 9.440527 4.061914 5.615964 39 H 13.413360 12.575748 11.583475 5.805087 3.479377 40 H 12.606741 11.149169 10.543060 4.840772 3.482956 41 H 10.143374 8.742546 8.102369 2.460191 5.636051 42 H 4.201602 2.489177 2.046214 4.763816 11.956507 43 H 4.001487 3.235006 2.078150 4.640078 11.908826 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245292 3.200125 1.544921 0.000000 15 C 3.973101 3.591001 2.541295 1.558963 0.000000 16 C 4.072276 3.708298 3.553481 2.557670 1.394227 17 C 4.470815 4.657556 4.681656 3.821364 2.387438 18 C 4.834937 5.423804 5.064623 4.347323 2.788703 19 C 4.714339 5.315852 4.402734 3.845866 2.417544 20 C 4.263253 4.456844 3.136902 2.574679 1.390453 21 C 5.587775 4.608292 2.503475 1.470534 2.419476 22 C 6.775149 5.518540 3.581330 2.557864 3.598993 23 C 8.806228 7.219068 5.638851 4.715264 5.817313 24 C 8.978279 7.630338 5.692599 4.776312 5.735574 25 C 10.332498 9.055275 7.011564 6.142261 7.006740 26 C 11.456612 10.036553 8.126064 7.271984 8.210310 27 C 12.712928 11.355708 9.360254 8.528433 9.402751 28 C 12.953862 11.779683 9.619556 8.810672 9.554628 29 C 11.977190 10.962682 8.704419 7.910417 8.548456 30 C 10.638967 9.592475 7.365519 6.540516 7.221739 31 C 14.322536 13.186849 10.991128 10.203523 10.906574 32 H 1.077216 3.125191 4.439708 5.193978 4.714650 33 H 3.142306 1.075963 2.842589 3.314533 3.998477 34 H 4.274003 3.493338 3.788592 2.786633 2.173862 35 H 5.597818 6.364195 6.134605 5.427728 3.868801 36 H 5.834984 5.199104 2.905817 2.185327 2.663331 37 H 9.648154 7.950120 6.547616 5.658865 6.776482 38 H 11.446797 9.881604 8.164316 7.315454 8.345334 39 H 13.589713 12.147429 10.237220 9.412687 10.330632 40 H 12.350561 11.491270 9.156481 8.403662 8.920498 41 H 9.916870 9.034373 6.731672 5.930816 6.489273 42 H 3.738251 3.331646 1.083309 2.174626 2.846380 43 H 4.121113 2.787869 1.088125 2.148742 3.470409 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393144 0.000000 19 C 2.794261 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365610 1.363598 0.000000 21 C 3.542989 4.673146 4.970211 4.258675 2.983878 22 C 4.480552 5.650904 6.067918 5.468203 4.272738 23 C 6.412639 7.605991 8.200607 7.762876 6.633013 24 C 6.523850 7.609710 7.973456 7.367883 6.278689 25 C 7.825399 8.822430 9.066418 8.400062 7.389406 26 C 8.938957 9.972497 10.310395 9.714160 8.695098 27 C 10.161225 11.132001 11.379194 10.739019 9.776921 28 C 10.400177 11.269841 11.346729 10.612568 9.732277 29 C 9.466755 10.272133 10.234356 9.428559 8.590246 30 C 8.145362 9.007833 9.037904 8.250241 7.342880 31 C 11.757908 12.579654 12.595421 11.841774 11.014368 32 H 4.716251 4.828556 5.022160 4.980121 4.792494 33 H 4.038711 5.140979 6.065565 6.014233 5.067453 34 H 1.079196 2.125191 3.391288 3.871888 3.389146 35 H 3.386636 2.132069 1.085399 2.170271 3.368258 36 H 3.944527 4.855455 4.843027 3.894471 2.681808 37 H 7.266741 8.466078 9.139111 8.772194 7.657711 38 H 8.977767 10.079547 10.555361 10.047983 8.986080 39 H 11.037571 12.032432 12.340023 11.742652 10.769528 40 H 9.884170 10.592079 10.414560 9.544444 8.797521 41 H 7.484969 8.279126 8.195872 7.334384 6.465857 42 H 4.063470 5.010422 5.097923 4.185091 2.940277 43 H 4.396261 5.620938 6.102277 5.462807 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972783 4.393019 3.766238 2.413828 28 C 7.396536 6.315679 5.203215 4.252524 2.784811 29 C 6.455076 5.535557 4.957465 3.746600 2.414207 30 C 5.092454 4.154863 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495594 7.732787 9.823054 9.943976 11.274486 33 H 4.641708 5.310338 6.705400 7.293047 8.742415 34 H 3.872035 4.586432 6.223365 6.564017 7.929563 35 H 6.001643 7.057951 9.138062 8.878855 9.910581 36 H 1.080635 2.084624 4.447379 3.859280 4.914082 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934781 6.175675 5.899621 4.611858 3.394842 41 H 4.462720 3.765852 4.056706 2.659370 2.141743 42 H 2.688784 3.879944 6.077321 5.891497 7.085085 43 H 2.822318 3.551060 5.273352 5.467275 6.788676 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432387 13.669259 13.856631 12.833649 11.512452 33 H 9.611106 10.960819 11.502276 10.794579 9.422725 34 H 8.928074 10.205525 10.584722 9.764600 8.423577 35 H 11.150161 12.173191 12.088087 10.959601 9.817899 36 H 6.237204 7.306138 7.293619 6.204545 4.908582 37 H 2.875619 4.205863 5.250779 5.290066 4.303604 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282677 9.431376 9.542901 8.529003 7.244350 43 H 7.790555 9.043795 9.407546 8.602412 7.276732 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921854 4.153819 0.000000 34 H 11.969207 4.998840 3.573088 0.000000 35 H 13.293343 5.619019 7.026565 4.250621 0.000000 36 H 8.609271 6.642674 5.407002 4.508198 5.822351 37 H 6.581017 10.682476 7.331659 6.968932 10.060804 38 H 4.567524 12.456738 9.351132 8.837746 11.423319 39 H 2.664813 14.566893 11.687054 11.013848 13.134932 40 H 2.667191 13.153037 11.410726 10.281982 11.082159 41 H 4.584259 10.742760 8.974707 7.876915 8.962975 42 H 10.865316 4.577598 3.827572 4.525535 6.132059 43 H 10.783248 5.145952 2.780430 4.435660 7.178995 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589025 2.203979 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527474 6.311464 4.945257 4.291012 0.000000 41 H 4.100969 4.784406 4.287147 4.943902 2.473341 42 H 2.672383 7.047854 8.449371 10.359950 8.868496 43 H 3.377193 6.095121 7.739773 9.860189 9.135279 41 42 43 41 H 0.000000 42 H 6.508981 0.000000 43 H 6.764741 1.779729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355199 0.0584715 0.0557012 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6056748048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5704686979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000063 -0.000036 0.000022 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2598 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000609 -0.000000133 -0.000000360 2 9 -0.000001869 0.000001772 0.000000712 3 9 0.000000322 -0.000000008 0.000000091 4 8 -0.000001230 0.000000144 -0.000000457 5 1 -0.000001332 0.000000417 -0.000000188 6 7 -0.000002284 -0.000000166 -0.000001102 7 7 -0.000001128 -0.000000354 -0.000000681 8 7 -0.000001288 -0.000000407 -0.000000907 9 7 0.000000647 -0.000000171 0.000000132 10 7 0.000003462 -0.000000520 0.000000990 11 6 -0.000001763 -0.000000217 -0.000000902 12 6 -0.000001815 -0.000000325 -0.000001016 13 6 -0.000000692 -0.000000539 -0.000000757 14 6 -0.000000620 -0.000000195 -0.000000270 15 6 -0.000000680 0.000000570 0.000000079 16 6 -0.000001253 0.000000894 0.000000249 17 6 -0.000001292 0.000001342 0.000000590 18 6 -0.000000800 0.000001352 0.000000807 19 6 -0.000000213 0.000001002 0.000000632 20 6 -0.000000126 0.000000404 0.000000388 21 6 -0.000000024 -0.000000064 -0.000000076 22 6 0.000000040 -0.000000231 -0.000000111 23 6 -0.000000020 -0.000000196 -0.000000184 24 6 0.000000611 -0.000000339 -0.000000001 25 6 0.000001236 -0.000000316 0.000000229 26 6 0.000001231 -0.000000403 0.000000196 27 6 0.000001806 -0.000000429 0.000000353 28 6 0.000002380 -0.000000407 0.000000654 29 6 0.000002390 -0.000000374 0.000000750 30 6 0.000001824 -0.000000282 0.000000524 31 6 0.000003041 -0.000000527 0.000000748 32 1 -0.000001855 -0.000000072 -0.000000829 33 1 -0.000002111 -0.000000397 -0.000001188 34 1 -0.000001696 0.000000926 0.000000065 35 1 -0.000000782 0.000001750 0.000001114 36 1 0.000000410 -0.000000146 0.000000049 37 1 -0.000000179 -0.000000249 -0.000000327 38 1 0.000000766 -0.000000433 -0.000000049 39 1 0.000001806 -0.000000528 0.000000290 40 1 0.000002854 -0.000000322 0.000000905 41 1 0.000001811 -0.000000216 0.000000567 42 1 -0.000000224 -0.000000708 -0.000000661 43 1 -0.000000752 -0.000000899 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 61 DE= -3.12D-10 DEPred=-5.35D-11 R= 5.83D+00 Trust test= 5.83D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00100 0.00342 0.00534 0.00628 0.01047 Eigenvalues --- 0.01197 0.01290 0.01469 0.01641 0.01845 Eigenvalues --- 0.01874 0.01895 0.02004 0.02107 0.02114 Eigenvalues --- 0.02126 0.02148 0.02181 0.02190 0.02204 Eigenvalues --- 0.02231 0.02236 0.02255 0.02265 0.02290 Eigenvalues --- 0.02405 0.02421 0.02482 0.02506 0.02521 Eigenvalues --- 0.02656 0.03585 0.04700 0.05295 0.05540 Eigenvalues --- 0.05902 0.06144 0.06489 0.07328 0.07540 Eigenvalues --- 0.07922 0.08247 0.09242 0.11980 0.12872 Eigenvalues --- 0.14812 0.15484 0.15847 0.15931 0.15983 Eigenvalues --- 0.16005 0.16007 0.16020 0.16035 0.16120 Eigenvalues --- 0.16157 0.16648 0.19859 0.21906 0.22027 Eigenvalues --- 0.22901 0.23027 0.23278 0.23649 0.23703 Eigenvalues --- 0.23984 0.24251 0.24757 0.24896 0.24997 Eigenvalues --- 0.25113 0.25487 0.25844 0.26233 0.26770 Eigenvalues --- 0.28343 0.29629 0.33270 0.33751 0.34882 Eigenvalues --- 0.34904 0.35441 0.35476 0.35807 0.35867 Eigenvalues --- 0.35881 0.35919 0.35956 0.36113 0.36305 Eigenvalues --- 0.36407 0.36469 0.36852 0.38428 0.40807 Eigenvalues --- 0.41323 0.41458 0.42177 0.42667 0.42980 Eigenvalues --- 0.44015 0.45228 0.45549 0.46255 0.46574 Eigenvalues --- 0.46815 0.47164 0.47455 0.47881 0.49792 Eigenvalues --- 0.50559 0.52144 0.52449 0.52607 0.53268 Eigenvalues --- 0.53936 0.54819 0.55788 0.56897 0.57270 Eigenvalues --- 0.60749 0.66990 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.43438226D-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= 9.95536123D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33985 R2 3.17940 -0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84942 -0.00000 0.00000 -0.00001 -0.00001 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02688 -0.00000 0.00000 0.00000 0.00000 3.02688 D19 -0.11741 -0.00000 0.00000 0.00000 0.00000 -0.11740 D20 1.75285 -0.00000 0.00000 -0.00000 -0.00000 1.75285 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93056 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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0.09514 -0.00000 0.00000 -0.00002 -0.00002 0.09513 D46 -3.03038 0.00000 0.00000 -0.00001 -0.00001 -3.03039 D47 -1.96292 -0.00000 0.00000 -0.00002 -0.00002 -1.96294 D48 1.19474 0.00000 0.00000 -0.00001 -0.00001 1.19473 D49 2.22632 -0.00000 0.00000 -0.00002 -0.00002 2.22630 D50 -0.89920 0.00000 0.00000 -0.00001 -0.00001 -0.89921 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00850 -0.00000 0.00000 -0.00001 -0.00001 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04679 0.00000 0.00000 0.00001 0.00001 0.04680 D56 3.13722 0.00000 0.00000 0.00001 0.00001 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 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0.00004 0.07226 D82 -3.06855 0.00000 0.00000 0.00004 0.00004 -3.06852 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00845 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 -0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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 0.000035 0.000004 NO Predicted change in Energy=-1.215455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234372 5.337687 7.762969 2 9 0 -0.207786 7.359462 1.446840 3 9 0 3.021744 10.099792 4.842650 4 8 0 2.777981 5.894572 5.090832 5 1 0 1.833344 5.707149 5.031700 6 7 0 4.858091 6.236903 1.509930 7 7 0 4.811951 8.239430 2.552742 8 7 0 4.709556 7.232482 3.448191 9 7 0 1.913356 7.710856 8.767356 10 7 0 -0.152236 9.184172 15.913795 11 6 0 4.902514 7.589909 1.410670 12 6 0 4.726640 6.050751 2.807219 13 6 0 4.458332 7.509248 4.837495 14 6 0 2.967642 7.287505 5.177276 15 6 0 2.070904 8.054740 4.158659 16 6 0 1.280508 7.344789 3.255822 17 6 0 0.549348 8.051943 2.318899 18 6 0 0.526669 9.444754 2.298534 19 6 0 1.345492 10.136889 3.167218 20 6 0 2.114420 9.440424 4.052140 21 6 0 2.615246 7.815126 6.503889 22 6 0 2.246358 7.099554 7.624129 23 6 0 1.783835 5.497919 9.376050 24 6 0 1.659216 6.840550 9.749082 25 6 0 1.273354 7.321748 11.081138 26 6 0 1.071517 6.440559 12.146431 27 6 0 0.704716 6.915508 13.391589 28 6 0 0.535434 8.288950 13.586165 29 6 0 0.737110 9.179100 12.527195 30 6 0 1.103339 8.694031 11.286648 31 6 0 0.155975 8.783327 14.871033 32 1 0 5.010978 8.109739 0.473436 33 1 0 4.644205 5.110459 3.323701 34 1 0 1.264709 6.266233 3.222189 35 1 0 -0.175258 9.935772 1.631983 36 1 0 2.629774 8.888798 6.625502 37 1 0 1.621437 4.624661 9.985577 38 1 0 1.203509 5.376450 12.014786 39 1 0 0.550303 6.231387 14.212747 40 1 0 0.605467 10.239816 12.682311 41 1 0 1.261008 9.371718 10.461030 42 1 0 4.739383 8.538929 5.022771 43 1 0 5.050545 6.842213 5.460683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067191 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219584 0.000000 5 H 2.785167 4.443824 4.554487 0.964864 0.000000 6 N 6.840540 5.189145 5.422278 4.155346 4.672536 7 N 6.496961 5.214894 3.451010 4.009650 4.629231 8 N 5.322978 5.310536 3.607588 2.866924 3.620323 9 N 2.596878 7.629723 4.726400 4.190858 4.239855 10 N 9.323481 14.581681 11.553473 11.685211 11.595353 11 C 7.248669 5.115622 4.649226 4.575085 5.106511 12 C 5.592792 5.283173 4.841940 3.006085 3.665724 13 C 4.268499 5.769890 2.962217 2.344129 3.189959 14 C 3.320435 4.899456 2.832642 1.408441 1.950731 15 C 4.516653 3.609682 2.356730 2.456670 2.515913 16 C 5.025206 2.342573 3.624909 2.777195 2.478152 17 C 6.312242 1.346576 4.083596 4.159888 3.808674 18 C 7.045871 2.369229 3.623121 5.046694 4.811163 19 C 6.703983 3.617523 2.370289 4.873353 4.830828 20 C 5.533272 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809551 2.853885 2.389925 2.687430 22 C 1.767370 6.652013 4.164046 2.855206 2.971542 23 C 1.682465 8.384764 6.577338 4.416872 4.349668 24 C 2.556178 8.525384 6.045842 4.883216 4.854751 25 C 3.983754 9.747558 7.049335 6.339125 6.286193 26 C 4.667258 10.814909 8.398726 7.279534 7.192891 27 C 6.042411 11.987776 9.412366 8.616456 8.521835 28 C 6.745810 12.197521 9.268762 9.106742 9.029349 29 C 6.300484 11.268459 8.069663 8.381693 8.332984 30 C 4.996058 10.016083 6.868883 7.002109 6.969845 31 C 8.168031 13.504394 10.512572 10.529584 10.444564 32 H 8.278352 5.361523 5.196864 5.586911 6.053723 33 H 5.056286 5.667667 5.461962 2.687076 3.342789 34 H 4.735096 2.552499 4.517659 2.433095 1.977436 35 H 8.033536 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099930 2.190596 3.367872 3.646560 37 H 2.413313 9.150695 7.641179 5.187369 5.075193 38 H 4.375171 10.844610 8.778125 7.119589 7.019227 39 H 6.725654 12.838054 10.434141 9.396028 9.285077 40 H 7.133311 11.627279 8.204772 9.012853 8.976893 41 H 4.949786 9.352120 5.932662 6.575012 6.575277 42 H 4.902216 6.217146 2.327879 3.293076 4.057600 43 H 3.936363 6.635400 3.887135 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028357 0.000000 10 N 15.532581 14.284727 13.521737 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796598 14.331925 13 C 3.584879 2.424522 1.438707 4.686295 12.113923 14 C 4.257580 3.346015 2.455000 3.765558 11.340363 15 C 4.253082 3.182204 2.853658 4.624193 12.016704 16 C 4.132148 3.710228 3.436275 5.559812 12.870911 17 C 4.744899 4.273128 4.387956 6.599959 13.659991 18 C 5.447331 4.458819 4.869539 6.839223 13.634667 19 C 5.504076 3.999284 4.453253 6.129409 12.869579 20 C 4.924744 3.311684 3.460418 5.026440 12.079000 21 C 5.697435 4.540607 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850100 1.338487 8.877918 23 C 8.477794 7.952541 6.834330 2.298776 7.751060 24 C 8.858939 7.980220 7.011377 1.336339 6.839416 25 C 10.277901 9.278866 8.371220 2.431994 5.371732 26 C 11.292244 10.453022 9.461599 3.706818 4.818507 27 C 12.604953 11.666309 10.724289 4.845298 3.498960 28 C 12.989677 11.833321 11.014442 5.045174 2.586923 29 C 12.125145 10.815592 10.099404 4.204246 3.501431 30 C 10.757316 9.499557 8.751133 2.823046 4.819460 31 C 14.391429 13.180069 12.394415 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862476 16.316184 33 H 2.145784 3.226914 2.126676 6.622158 14.075206 34 H 3.980588 4.113951 3.584925 5.766850 13.099578 35 H 6.247489 5.347675 5.870929 7.760549 14.301594 36 H 6.177946 4.665935 4.142967 2.547223 9.700474 37 H 9.214763 8.859626 7.686002 3.330747 7.686274 38 H 11.155642 10.523677 9.440538 4.061912 5.615965 39 H 13.413375 12.575755 11.583490 5.805086 3.479377 40 H 12.606753 11.149181 10.543082 4.840773 3.482956 41 H 10.143385 8.742557 8.102390 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763828 11.956533 43 H 4.001486 3.235006 2.078149 4.640106 11.908872 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245291 3.200125 1.544920 0.000000 15 C 3.973101 3.591003 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553491 2.557672 1.394227 17 C 4.470840 4.657574 4.681667 3.821365 2.387438 18 C 4.834953 5.423815 5.064630 4.347324 2.788703 19 C 4.714338 5.315853 4.402738 3.845867 2.417545 20 C 4.263243 4.456838 3.136901 2.574680 1.390453 21 C 5.587773 4.608294 2.503477 1.470534 2.419468 22 C 6.775153 5.518552 3.581342 2.557864 3.598979 23 C 8.806240 7.219091 5.638871 4.715265 5.817294 24 C 8.978287 7.630356 5.692617 4.776312 5.735553 25 C 10.332506 9.055294 7.011585 6.142261 7.006716 26 C 11.456620 10.036571 8.126080 7.271984 8.210290 27 C 12.712936 11.355728 9.360272 8.528432 9.402729 28 C 12.953870 11.779704 9.619579 8.810673 9.554600 29 C 11.977198 10.962703 8.704447 7.910419 8.548426 30 C 10.638974 9.592495 7.365546 6.540518 7.221710 31 C 14.322544 13.186870 10.991153 10.203523 10.906545 32 H 1.077216 3.125191 4.439709 5.193977 4.714651 33 H 3.142306 1.075963 2.842588 3.314533 3.998478 34 H 4.274032 3.493365 3.788605 2.786636 2.173864 35 H 5.597841 6.364210 6.134614 5.427729 3.868801 36 H 5.834975 5.199100 2.905813 2.185327 2.663325 37 H 9.648171 7.950147 6.547639 5.658867 6.776462 38 H 11.446804 9.881620 8.164325 7.315452 8.345318 39 H 13.589721 12.147448 10.237235 9.412687 10.330611 40 H 12.350568 11.491292 9.156512 8.403664 8.920465 41 H 9.916876 9.034393 6.731703 5.930818 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846385 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542976 4.673132 4.970197 4.258666 2.983873 22 C 4.480526 5.650873 6.067888 5.468183 4.272726 23 C 6.412602 7.605944 8.200562 7.762846 6.632997 24 C 6.523810 7.609658 7.973406 7.367849 6.278670 25 C 7.825353 8.822370 9.066357 8.400021 7.389384 26 C 8.938918 9.972443 10.310341 9.714124 8.695079 27 C 10.161181 11.131940 11.379133 10.738978 9.776900 28 C 10.400124 11.269768 11.346655 10.612518 9.732252 29 C 9.466696 10.272052 10.234275 9.428503 8.590218 30 C 8.145306 9.007758 9.037827 8.250189 7.342853 31 C 11.757852 12.579576 12.595342 11.841721 11.014342 32 H 4.716272 4.828583 5.022178 4.980119 4.792482 33 H 4.038725 5.140993 6.065574 6.014233 5.067448 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386636 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855444 4.843015 3.894463 2.681804 37 H 7.266701 8.466026 9.139062 8.772162 7.657694 38 H 8.977736 10.079505 10.555319 10.047955 8.986066 39 H 11.037531 12.032376 12.339967 11.742614 10.769509 40 H 9.884106 10.591990 10.414469 9.544382 8.797490 41 H 7.484908 8.279044 8.195788 7.334324 6.465826 42 H 4.063482 5.010436 5.097935 4.185098 2.940280 43 H 4.396268 5.620946 6.102283 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204154 5.972782 4.393018 3.766238 2.413827 28 C 7.396537 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495590 7.732788 9.823064 9.943980 11.274489 33 H 4.641712 5.310353 6.705429 7.293071 8.742440 34 H 3.872025 4.586408 6.223328 6.563978 7.929519 35 H 6.001627 7.057916 9.138007 8.878794 9.910506 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704526 2.735813 2.158879 39 H 8.136259 6.858586 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879954 6.077339 5.891514 7.085104 43 H 2.822325 3.551083 5.273388 5.467310 6.788714 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432391 13.669263 13.856633 12.833650 11.512453 33 H 9.611131 10.960846 11.502303 10.794606 9.422751 34 H 8.928036 10.205481 10.584670 9.764543 8.423523 35 H 11.150094 12.173113 12.087994 10.959500 9.817805 36 H 6.237203 7.306138 7.293621 6.204550 4.908586 37 H 2.875619 4.205862 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282689 9.431392 9.542924 8.529032 7.244379 43 H 7.790586 9.043830 9.407590 8.602462 7.276780 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921882 4.153819 0.000000 34 H 11.969153 4.998868 3.573110 0.000000 35 H 13.293243 5.619045 7.026577 4.250620 0.000000 36 H 8.609273 6.642663 5.407001 4.508191 5.822336 37 H 6.581014 10.682489 7.331693 6.968891 10.060743 38 H 4.567524 12.456743 9.351155 8.837716 11.423266 39 H 2.664813 14.566897 11.687080 11.013808 13.134860 40 H 2.667191 13.153037 11.410753 10.281920 11.082046 41 H 4.584259 10.742760 8.974732 7.876857 8.962873 42 H 10.865340 4.577599 3.827571 4.525549 6.132072 43 H 10.783293 5.145952 2.780427 4.435670 7.179002 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589021 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527481 6.311460 4.945258 4.291012 0.000000 41 H 4.100977 4.784403 4.287147 4.943902 2.473342 42 H 2.672378 7.047874 8.449376 10.359962 8.868531 43 H 3.377194 6.095161 7.739794 9.860219 9.135335 41 42 43 41 H 0.000000 42 H 6.509016 0.000000 43 H 6.764795 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): 0.3355180 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6062994593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5710933628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000014 0.000008 -0.000002 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3444. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2059 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3444. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2425 1989. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 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 -0.000000618 -0.000000189 -0.000000310 2 9 -0.000001842 0.000001762 0.000000709 3 9 0.000000373 0.000000046 0.000000185 4 8 -0.000001276 -0.000000021 -0.000000523 5 1 -0.000001278 0.000000424 -0.000000173 6 7 -0.000002227 -0.000000198 -0.000001046 7 7 -0.000001147 -0.000000345 -0.000000824 8 7 -0.000001164 -0.000000439 -0.000000810 9 7 0.000000671 -0.000000251 0.000000083 10 7 0.000003484 -0.000000522 0.000001006 11 6 -0.000001758 -0.000000127 -0.000000874 12 6 -0.000001962 -0.000000395 -0.000001123 13 6 -0.000000693 -0.000000577 -0.000000711 14 6 -0.000000785 0.000000124 -0.000000282 15 6 -0.000000665 0.000000316 0.000000089 16 6 -0.000001196 0.000000981 0.000000282 17 6 -0.000001281 0.000001429 0.000000586 18 6 -0.000000815 0.000001236 0.000000784 19 6 -0.000000212 0.000001114 0.000000642 20 6 -0.000000232 0.000000323 0.000000307 21 6 -0.000000061 -0.000000127 -0.000000055 22 6 0.000000036 -0.000000063 -0.000000164 23 6 -0.000000024 -0.000000240 -0.000000275 24 6 0.000000606 -0.000000210 0.000000054 25 6 0.000001209 -0.000000339 0.000000256 26 6 0.000001232 -0.000000408 0.000000116 27 6 0.000001771 -0.000000476 0.000000368 28 6 0.000002396 -0.000000428 0.000000662 29 6 0.000002423 -0.000000307 0.000000702 30 6 0.000001824 -0.000000295 0.000000497 31 6 0.000003003 -0.000000503 0.000000809 32 1 -0.000001846 -0.000000085 -0.000000822 33 1 -0.000002087 -0.000000374 -0.000001175 34 1 -0.000001678 0.000000938 0.000000099 35 1 -0.000000753 0.000001743 0.000001118 36 1 0.000000409 -0.000000166 0.000000068 37 1 -0.000000143 -0.000000281 -0.000000295 38 1 0.000000764 -0.000000429 -0.000000034 39 1 0.000001797 -0.000000535 0.000000292 40 1 0.000002880 -0.000000315 0.000000918 41 1 0.000001843 -0.000000215 0.000000582 42 1 -0.000000225 -0.000000701 -0.000000675 43 1 -0.000000753 -0.000000878 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001013 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 0.000000028 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= 6.23D-11 DEPred=-1.22D-11 R=-5.13D+00 Trust test=-5.13D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00115 0.00374 0.00515 0.00626 0.01036 Eigenvalues --- 0.01184 0.01285 0.01477 0.01643 0.01845 Eigenvalues --- 0.01854 0.01887 0.02004 0.02106 0.02115 Eigenvalues --- 0.02127 0.02149 0.02181 0.02190 0.02200 Eigenvalues --- 0.02231 0.02237 0.02254 0.02265 0.02292 Eigenvalues --- 0.02416 0.02434 0.02482 0.02510 0.02524 Eigenvalues --- 0.02657 0.03608 0.04681 0.05277 0.05545 Eigenvalues --- 0.05846 0.06167 0.06471 0.07398 0.07513 Eigenvalues --- 0.07920 0.08241 0.09239 0.12039 0.12875 Eigenvalues --- 0.14943 0.15501 0.15814 0.15932 0.15984 Eigenvalues --- 0.16005 0.16007 0.16020 0.16037 0.16123 Eigenvalues --- 0.16174 0.16635 0.19867 0.21983 0.22029 Eigenvalues --- 0.22883 0.23028 0.23260 0.23654 0.23706 Eigenvalues --- 0.23971 0.24272 0.24741 0.24887 0.24994 Eigenvalues --- 0.25121 0.25501 0.25849 0.26240 0.26750 Eigenvalues --- 0.28367 0.29652 0.33304 0.33819 0.34902 Eigenvalues --- 0.34919 0.35440 0.35474 0.35807 0.35865 Eigenvalues --- 0.35881 0.35922 0.35956 0.36118 0.36305 Eigenvalues --- 0.36405 0.36473 0.36810 0.38296 0.40824 Eigenvalues --- 0.41371 0.41438 0.42198 0.42661 0.42979 Eigenvalues --- 0.44128 0.45168 0.45565 0.46253 0.46592 Eigenvalues --- 0.46815 0.47167 0.47470 0.47881 0.49812 Eigenvalues --- 0.50595 0.52172 0.52478 0.52588 0.53274 Eigenvalues --- 0.53956 0.54803 0.55787 0.56929 0.57228 Eigenvalues --- 0.60704 0.66578 1.28792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.11629031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15279272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 0.00000 0.00000 0.00001 0.00001 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 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0.00000 -0.00000 -0.00000 1.02625 D45 0.09513 -0.00000 0.00000 -0.00000 -0.00000 0.09513 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22630 D50 -0.89921 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 0.00000 0.00000 -0.00850 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09437 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00006 -0.00006 -3.08059 D80 0.06188 -0.00000 0.00000 -0.00005 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D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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 0.000034 0.000004 NO Predicted change in Energy=-8.420984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234388 5.337688 7.762972 2 9 0 -0.207784 7.359434 1.446841 3 9 0 3.021722 10.099795 4.842648 4 8 0 2.777993 5.894574 5.090834 5 1 0 1.833358 5.707142 5.031704 6 7 0 4.858096 6.236914 1.509931 7 7 0 4.811941 8.239443 2.552739 8 7 0 4.709558 7.232495 3.448191 9 7 0 1.913356 7.710855 8.767357 10 7 0 -0.152238 9.184175 15.913793 11 6 0 4.902507 7.589920 1.410668 12 6 0 4.726650 6.050763 2.807220 13 6 0 4.458332 7.509262 4.837494 14 6 0 2.967644 7.287508 5.177276 15 6 0 2.070899 8.054735 4.158659 16 6 0 1.280510 7.344776 3.255822 17 6 0 0.549344 8.051922 2.318898 18 6 0 0.526654 9.444733 2.298531 19 6 0 1.345470 10.136877 3.167215 20 6 0 2.114404 9.440419 4.052138 21 6 0 2.615245 7.815128 6.503889 22 6 0 2.246362 7.099555 7.624130 23 6 0 1.783849 5.497919 9.376053 24 6 0 1.659220 6.840550 9.749083 25 6 0 1.273356 7.321747 11.081139 26 6 0 1.071459 6.440554 12.146417 27 6 0 0.704657 6.915504 13.391574 28 6 0 0.535434 8.288951 13.586165 29 6 0 0.737171 9.179105 12.527210 30 6 0 1.103399 8.694036 11.286663 31 6 0 0.155974 8.783328 14.871032 32 1 0 5.010964 8.109749 0.473433 33 1 0 4.644225 5.110472 3.323705 34 1 0 1.264719 6.266220 3.222191 35 1 0 -0.175277 9.935744 1.631979 36 1 0 2.629766 8.888800 6.625501 37 1 0 1.621462 4.624660 9.985581 38 1 0 1.203401 5.376441 12.014760 39 1 0 0.550196 6.231379 14.212721 40 1 0 0.605573 10.239826 12.682337 41 1 0 1.261114 9.371726 10.461057 42 1 0 4.739375 8.538945 5.022768 43 1 0 5.050551 6.842233 5.460683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067191 0.000000 3 F 5.641441 5.428701 0.000000 4 O 2.783155 4.933495 4.219584 0.000000 5 H 2.785166 4.443824 4.554487 0.964864 0.000000 6 N 6.840540 5.189140 5.422280 4.155345 4.672535 7 N 6.496961 5.214889 3.451011 4.009649 4.629230 8 N 5.322979 5.310534 3.607590 2.866924 3.620323 9 N 2.596878 7.629724 4.726399 4.190858 4.239855 10 N 9.323482 14.581683 11.553469 11.685212 11.595353 11 C 7.248668 5.115615 4.649227 4.575083 5.106509 12 C 5.592792 5.283171 4.841942 3.006085 3.665724 13 C 4.268500 5.769889 2.962218 2.344129 3.189959 14 C 3.320435 4.899456 2.832642 1.408441 1.950731 15 C 4.516652 3.609681 2.356730 2.456670 2.515913 16 C 5.025205 2.342573 3.624909 2.777195 2.478152 17 C 6.312241 1.346576 4.083596 4.159887 3.808674 18 C 7.045871 2.369229 3.623121 5.046694 4.811163 19 C 6.703982 3.617523 2.370289 4.873353 4.830828 20 C 5.533271 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809552 2.853884 2.389925 2.687430 22 C 1.767370 6.652013 4.164045 2.855206 2.971542 23 C 1.682465 8.384763 6.577337 4.416872 4.349666 24 C 2.556178 8.525384 6.045841 4.883216 4.854750 25 C 3.983755 9.747558 7.049334 6.339125 6.286192 26 C 4.667259 10.814885 8.398728 7.279534 7.192881 27 C 6.042411 11.987755 9.412366 8.616455 8.521827 28 C 6.745812 12.197523 9.268758 9.106743 9.029350 29 C 6.300485 11.268484 8.069656 8.381694 8.332993 30 C 4.996058 10.016110 6.868876 7.002110 6.969855 31 C 8.168032 13.504396 10.512568 10.529585 10.444564 32 H 8.278350 5.361514 5.196865 5.586909 6.053720 33 H 5.056287 5.667667 5.461964 2.687077 3.342790 34 H 4.735095 2.552499 4.517659 2.433094 1.977436 35 H 8.033535 2.583158 4.533885 6.084122 5.785656 36 H 3.749742 6.099932 2.190595 3.367872 3.646560 37 H 2.413312 9.150695 7.641178 5.187369 5.075192 38 H 4.375173 10.844567 8.778130 7.119590 7.019209 39 H 6.725655 12.838019 10.434143 9.396027 9.285063 40 H 7.133312 11.627321 8.204762 9.012854 8.976908 41 H 4.949787 9.352169 5.932651 6.575014 6.575296 42 H 4.902217 6.217145 2.327880 3.293076 4.057600 43 H 3.936365 6.635398 3.887136 2.489851 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969581 6.877694 6.028358 0.000000 10 N 15.532580 14.284725 13.521736 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441268 12 C 1.317153 2.205075 1.344480 6.796599 14.331925 13 C 3.584879 2.424522 1.438707 4.686296 12.113922 14 C 4.257579 3.346014 2.455000 3.765558 11.340362 15 C 4.253081 3.182202 2.853658 4.624193 12.016703 16 C 4.132144 3.710224 3.436274 5.559813 12.870912 17 C 4.744895 4.273123 4.387954 6.599960 13.659992 18 C 5.447328 4.458815 4.869538 6.839223 13.634667 19 C 5.504075 3.999282 4.453253 6.129409 12.869577 20 C 4.924744 3.311684 3.460419 5.026440 12.078998 21 C 5.697435 4.540607 3.750053 2.372089 9.903511 22 C 6.704382 5.796598 4.850101 1.338487 8.877918 23 C 8.477794 7.952541 6.834331 2.298776 7.751062 24 C 8.858939 7.980220 7.011378 1.336339 6.839416 25 C 10.277901 9.278866 8.371221 2.431993 5.371732 26 C 11.292251 10.453032 9.461611 3.706819 4.818507 27 C 12.604959 11.666317 10.724299 4.845299 3.498961 28 C 12.989677 11.833320 11.014442 5.045174 2.586923 29 C 12.125138 10.815581 10.099393 4.204244 3.501431 30 C 10.757309 9.499546 8.751121 2.823044 4.819460 31 C 14.391428 13.180068 12.394414 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316181 33 H 2.145784 3.226914 2.126676 6.622159 14.075207 34 H 3.980584 4.113946 3.584923 5.766850 13.099580 35 H 6.247486 5.347671 5.870927 7.760550 14.301594 36 H 6.177946 4.665935 4.142967 2.547222 9.700472 37 H 9.214761 8.859625 7.686001 3.330747 7.686279 38 H 11.155656 10.523697 9.440561 4.061915 5.615964 39 H 13.413385 12.575769 11.583506 5.805088 3.479377 40 H 12.606741 11.149163 10.543063 4.840771 3.482956 41 H 10.143371 8.742536 8.102368 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763828 11.956531 43 H 4.001486 3.235007 2.078149 4.640106 11.908871 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200126 1.544920 0.000000 15 C 3.973099 3.591003 2.541298 1.558964 0.000000 16 C 4.072291 3.708314 3.553490 2.557672 1.394227 17 C 4.470835 4.657573 4.681666 3.821365 2.387438 18 C 4.834949 5.423815 5.064630 4.347324 2.788703 19 C 4.714336 5.315853 4.402738 3.845867 2.417545 20 C 4.263242 4.456839 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503477 1.470534 2.419469 22 C 6.775152 5.518552 3.581343 2.557864 3.598978 23 C 8.806240 7.219091 5.638873 4.715265 5.817293 24 C 8.978287 7.630356 5.692619 4.776312 5.735552 25 C 10.332505 9.055295 7.011586 6.142261 7.006716 26 C 11.456627 10.036581 8.126095 7.271986 8.210282 27 C 12.712942 11.355736 9.360284 8.528434 9.402722 28 C 12.953869 11.779704 9.619579 8.810672 9.554600 29 C 11.977189 10.962695 8.704433 7.910416 8.548432 30 C 10.638965 9.592486 7.365531 6.540515 7.221717 31 C 14.322542 13.186870 10.991152 10.203522 10.906545 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314534 3.998480 34 H 4.274026 3.493363 3.788604 2.786636 2.173864 35 H 5.597836 6.364209 6.134613 5.427729 3.868801 36 H 5.834975 5.199100 2.905813 2.185327 2.663326 37 H 9.648169 7.950146 6.547638 5.658866 6.776461 38 H 11.446819 9.881639 8.164353 7.315458 8.345306 39 H 13.589732 12.147462 10.237255 9.412689 10.330601 40 H 12.350554 11.491277 9.156490 8.403660 8.920476 41 H 9.916860 9.034376 6.731674 5.930813 6.489255 42 H 3.738252 3.331646 1.083309 2.174626 2.846385 43 H 4.121113 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794262 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542977 4.673133 4.970198 4.258667 2.983873 22 C 4.480526 5.650873 6.067888 5.468183 4.272726 23 C 6.412601 7.605943 8.200560 7.762846 6.632996 24 C 6.523810 7.609658 7.973405 7.367849 6.278669 25 C 7.825353 8.822370 9.066357 8.400020 7.389383 26 C 8.938904 9.972424 10.310323 9.714111 8.695072 27 C 10.161168 11.131924 11.379116 10.738966 9.776893 28 C 10.400124 11.269768 11.346655 10.612516 9.732250 29 C 9.466711 10.272072 10.234293 9.428513 8.590221 30 C 8.145322 9.007779 9.037847 8.250201 7.342858 31 C 11.757853 12.579577 12.595342 11.841719 11.014340 32 H 4.716266 4.828576 5.022172 4.980116 4.792481 33 H 4.038725 5.140994 6.065575 6.014235 5.067450 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944520 4.855446 4.843017 3.894464 2.681805 37 H 7.266700 8.466026 9.139061 8.772162 7.657694 38 H 8.977710 10.079471 10.555287 10.047934 8.986056 39 H 11.037510 12.032348 12.339939 11.742596 10.769499 40 H 9.884130 10.592023 10.414501 9.544401 8.797497 41 H 7.484939 8.279085 8.195827 7.334350 6.465838 42 H 4.063482 5.010436 5.097935 4.185099 2.940281 43 H 4.396267 5.620945 6.102283 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393019 3.766239 2.413828 28 C 7.396536 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495589 7.732787 9.823063 9.943980 11.274488 33 H 4.641713 5.310354 6.705430 7.293072 8.742441 34 H 3.872025 4.586408 6.223327 6.563978 7.929519 35 H 6.001628 7.057917 9.138006 8.878794 9.910506 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879954 6.077341 5.891515 7.085105 43 H 2.822325 3.551083 5.273390 5.467312 6.788715 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432396 13.669267 13.856631 12.833642 11.512445 33 H 9.611141 10.960855 11.502304 10.794599 9.422743 34 H 8.928021 10.205469 10.584671 9.764558 8.423540 35 H 11.150073 12.173094 12.087994 10.959522 9.817829 36 H 6.237207 7.306140 7.293620 6.204544 4.908580 37 H 2.875620 4.205863 5.250780 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282707 9.431406 9.542924 8.529015 7.244360 43 H 7.790608 9.043849 9.407589 8.602443 7.276759 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921882 4.153819 0.000000 34 H 11.969154 4.998862 3.573110 0.000000 35 H 13.293243 5.619038 7.026577 4.250620 0.000000 36 H 8.609271 6.642662 5.407002 4.508192 5.822338 37 H 6.581019 10.682487 7.331692 6.968890 10.060743 38 H 4.567524 12.456755 9.351174 8.837689 11.423228 39 H 2.664813 14.566906 11.687094 11.013787 13.134828 40 H 2.667191 13.153024 11.410740 10.281945 11.082085 41 H 4.584258 10.742746 8.974716 7.876888 8.962921 42 H 10.865339 4.577599 3.827571 4.525548 6.132072 43 H 10.783293 5.145952 2.780426 4.435668 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672378 7.047874 8.449409 10.359986 8.868501 43 H 3.377194 6.095161 7.739835 9.860248 9.135303 41 42 43 41 H 0.000000 42 H 6.508979 0.000000 43 H 6.764755 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): 0.3355181 0.0584717 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6063846755 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5711785753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000049 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3006 2902. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000618 -0.000000177 -0.000000385 2 9 -0.000001812 0.000001804 0.000000737 3 9 0.000000287 -0.000000044 0.000000086 4 8 -0.000001221 -0.000000027 -0.000000489 5 1 -0.000001347 0.000000434 -0.000000187 6 7 -0.000002210 -0.000000157 -0.000001091 7 7 -0.000001130 -0.000000385 -0.000000739 8 7 -0.000001248 -0.000000495 -0.000000845 9 7 0.000000665 -0.000000164 0.000000050 10 7 0.000003484 -0.000000529 0.000000987 11 6 -0.000001775 -0.000000154 -0.000000918 12 6 -0.000001942 -0.000000286 -0.000001018 13 6 -0.000000666 -0.000000605 -0.000000748 14 6 -0.000000663 0.000000060 -0.000000270 15 6 -0.000000663 0.000000483 0.000000123 16 6 -0.000001309 0.000000897 0.000000179 17 6 -0.000001313 0.000001284 0.000000550 18 6 -0.000000707 0.000001464 0.000000854 19 6 -0.000000147 0.000000737 0.000000745 20 6 -0.000000199 0.000000654 0.000000251 21 6 -0.000000025 -0.000000147 -0.000000186 22 6 0.000000059 -0.000000146 -0.000000039 23 6 -0.000000021 -0.000000259 -0.000000256 24 6 0.000000590 -0.000000270 0.000000111 25 6 0.000001231 -0.000000283 0.000000240 26 6 0.000001224 -0.000000427 0.000000186 27 6 0.000001807 -0.000000403 0.000000391 28 6 0.000002412 -0.000000458 0.000000614 29 6 0.000002388 -0.000000355 0.000000723 30 6 0.000001812 -0.000000273 0.000000522 31 6 0.000002998 -0.000000499 0.000000802 32 1 -0.000001850 -0.000000086 -0.000000828 33 1 -0.000002113 -0.000000404 -0.000001168 34 1 -0.000001686 0.000000932 0.000000102 35 1 -0.000000800 0.000001748 0.000001111 36 1 0.000000405 -0.000000105 0.000000061 37 1 -0.000000181 -0.000000297 -0.000000278 38 1 0.000000786 -0.000000453 -0.000000051 39 1 0.000001807 -0.000000533 0.000000288 40 1 0.000002862 -0.000000318 0.000000911 41 1 0.000001814 -0.000000213 0.000000565 42 1 -0.000000238 -0.000000669 -0.000000659 43 1 -0.000000747 -0.000000875 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000025 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= -3.14D-11 DEPred=-8.42D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00099 0.00344 0.00539 0.00634 0.01045 Eigenvalues --- 0.01190 0.01289 0.01476 0.01639 0.01845 Eigenvalues --- 0.01875 0.01896 0.01994 0.02103 0.02114 Eigenvalues --- 0.02126 0.02148 0.02182 0.02190 0.02200 Eigenvalues --- 0.02231 0.02236 0.02255 0.02265 0.02292 Eigenvalues --- 0.02395 0.02425 0.02481 0.02507 0.02523 Eigenvalues --- 0.02655 0.03586 0.04694 0.05300 0.05539 Eigenvalues --- 0.05907 0.06152 0.06482 0.07370 0.07506 Eigenvalues --- 0.07919 0.08240 0.09243 0.12022 0.12877 Eigenvalues --- 0.14868 0.15489 0.15843 0.15928 0.15983 Eigenvalues --- 0.16005 0.16007 0.16020 0.16035 0.16122 Eigenvalues --- 0.16174 0.16624 0.19841 0.21957 0.22024 Eigenvalues --- 0.22881 0.23022 0.23250 0.23658 0.23708 Eigenvalues --- 0.23963 0.24264 0.24757 0.24891 0.24995 Eigenvalues --- 0.25123 0.25498 0.25850 0.26241 0.26767 Eigenvalues --- 0.28359 0.29667 0.33309 0.33801 0.34906 Eigenvalues --- 0.34910 0.35451 0.35478 0.35806 0.35868 Eigenvalues --- 0.35882 0.35922 0.35955 0.36118 0.36302 Eigenvalues --- 0.36408 0.36463 0.36854 0.38482 0.40813 Eigenvalues --- 0.41383 0.41475 0.42171 0.42639 0.42978 Eigenvalues --- 0.44064 0.45237 0.45559 0.46255 0.46599 Eigenvalues --- 0.46809 0.47165 0.47470 0.47871 0.49812 Eigenvalues --- 0.50590 0.52167 0.52502 0.52606 0.53301 Eigenvalues --- 0.54029 0.54839 0.55806 0.56905 0.57251 Eigenvalues --- 0.60777 0.66862 1.28788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-9.27001329D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89376809D-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 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 -0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02688 D19 -0.11741 -0.00000 0.00000 0.00000 0.00000 -0.11740 D20 1.75284 -0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08212 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0.09512 D46 -3.03039 0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19473 0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 0.00000 0.00000 -0.00000 -0.00000 2.22630 D50 -0.89922 0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00850 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 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-3.06852 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D85 0.00242 0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-7.497438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234376 5.337686 7.762970 2 9 0 -0.207795 7.359462 1.446854 3 9 0 3.021753 10.099790 4.842649 4 8 0 2.777988 5.894571 5.090832 5 1 0 1.833351 5.707147 5.031702 6 7 0 4.858084 6.236905 1.509923 7 7 0 4.811949 8.239431 2.552738 8 7 0 4.709558 7.232482 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152250 9.184174 15.913788 11 6 0 4.902507 7.589911 1.410665 12 6 0 4.726638 6.050751 2.807213 13 6 0 4.458338 7.509247 4.837491 14 6 0 2.967649 7.287504 5.177276 15 6 0 2.070907 8.054739 4.158663 16 6 0 1.280508 7.344789 3.255829 17 6 0 0.549343 8.051942 2.318909 18 6 0 0.526665 9.444753 2.298544 19 6 0 1.345493 10.136889 3.167225 20 6 0 2.114425 9.440423 4.052143 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783836 5.497919 9.376050 24 6 0 1.659220 6.840550 9.749081 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071513 6.440559 12.146430 27 6 0 0.704710 6.915509 13.391586 28 6 0 0.535428 8.288951 13.586162 29 6 0 0.737109 9.179101 12.527193 30 6 0 1.103341 8.694032 11.286646 31 6 0 0.155965 8.783328 14.871028 32 1 0 5.010967 8.109742 0.473431 33 1 0 4.644205 5.110459 3.323695 34 1 0 1.264707 6.266233 3.222196 35 1 0 -0.175265 9.935772 1.631996 36 1 0 2.629786 8.888796 6.625503 37 1 0 1.621436 4.624662 9.985577 38 1 0 1.203505 5.376451 12.014785 39 1 0 0.550293 6.231388 14.212744 40 1 0 0.605466 10.239817 12.682308 41 1 0 1.261013 9.371719 10.461029 42 1 0 4.739390 8.538927 5.022767 43 1 0 5.050553 6.842211 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443822 4.554487 0.964864 0.000000 6 N 6.840543 5.189147 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451005 4.009650 4.629230 8 N 5.322981 5.310538 3.607585 2.866924 3.620322 9 N 2.596878 7.629715 4.726402 4.190859 4.239854 10 N 9.323481 14.581661 11.553475 11.685211 11.595349 11 C 7.248671 5.115624 4.649220 4.575084 5.106509 12 C 5.592796 5.283174 4.841937 3.006085 3.665723 13 C 4.268502 5.769892 2.962216 2.344128 3.189959 14 C 3.320435 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811162 19 C 6.703979 3.617523 2.370289 4.873353 4.830827 20 C 5.533270 4.063328 1.372191 3.753966 3.869869 21 C 2.805005 5.809549 2.853886 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855206 2.971541 23 C 1.682465 8.384753 6.577339 4.416873 4.349665 24 C 2.556178 8.525373 6.045844 4.883217 4.854749 25 C 3.983754 9.747545 7.049337 6.339125 6.286191 26 C 4.667258 10.814894 8.398728 7.279534 7.192888 27 C 6.042411 11.987759 9.412368 8.616456 8.521832 28 C 6.745810 12.197505 9.268764 9.106743 9.029347 29 C 6.300484 11.268444 8.069665 8.381693 8.332982 30 C 4.996058 10.016070 6.868884 7.002109 6.969843 31 C 8.168031 13.504375 10.512574 10.529585 10.444561 32 H 8.278353 5.361525 5.196857 5.586911 6.053721 33 H 5.056291 5.667667 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517659 2.433095 1.977434 35 H 8.033530 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075190 38 H 4.375171 10.844596 8.778126 7.119590 7.019224 39 H 6.725654 12.838037 10.434143 9.396028 9.285074 40 H 7.133311 11.627264 8.204774 9.012853 8.976891 41 H 4.949786 9.352108 5.932663 6.575012 6.575275 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877695 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257579 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853657 4.624190 12.016698 16 C 4.132148 3.710229 3.436277 5.559806 12.870900 17 C 4.744898 4.273129 4.387957 6.599952 13.659976 18 C 5.447329 4.458820 4.869539 6.839216 13.634651 19 C 5.504072 3.999282 4.453252 6.129404 12.869568 20 C 4.924741 3.311682 3.460417 5.026437 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834334 2.298776 7.751060 24 C 8.858941 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292248 10.453025 9.461604 3.706818 4.818507 27 C 12.604957 11.666311 10.724293 4.845298 3.498960 28 C 12.989680 11.833323 11.014446 5.045175 2.586923 29 C 12.125146 10.815593 10.099407 4.204246 3.501430 30 C 10.757317 9.499558 8.751136 2.823047 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316184 33 H 2.145784 3.226914 2.126675 6.622161 14.075212 34 H 3.980590 4.113953 3.584928 5.766844 13.099567 35 H 6.247489 5.347676 5.870930 7.760540 14.301574 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214766 8.859629 7.686006 3.330747 7.686274 38 H 11.155646 10.523681 9.440543 4.061912 5.615965 39 H 13.413379 12.575758 11.583496 5.805086 3.479377 40 H 12.606754 11.149181 10.543085 4.840774 3.482956 41 H 10.143385 8.742557 8.102392 2.460194 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956539 43 H 4.001486 3.235006 2.078149 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973100 3.591001 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657574 4.681668 3.821365 2.387438 18 C 4.834952 5.423814 5.064631 4.347324 2.788703 19 C 4.714335 5.315851 4.402738 3.845867 2.417545 20 C 4.263239 4.456836 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557864 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817290 24 C 8.978288 7.630359 5.692621 4.776312 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456622 10.036576 8.126085 7.271984 8.210285 27 C 12.712939 11.355733 9.360277 8.528433 9.402724 28 C 12.953871 11.779708 9.619585 8.810673 9.554595 29 C 11.977198 10.962706 8.704451 7.910419 8.548421 30 C 10.638974 9.592497 7.365550 6.540518 7.221705 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788607 2.786637 2.173864 35 H 5.597841 6.364210 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950152 6.547643 5.658867 6.776458 38 H 11.446807 9.881626 8.164331 7.315453 8.345314 39 H 13.589724 12.147454 10.237241 9.412687 10.330606 40 H 12.350568 11.491294 9.156517 8.403664 8.920460 41 H 9.916875 9.034394 6.731706 5.930818 6.489236 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762841 6.632995 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400014 7.389380 26 C 8.938909 9.972431 10.310330 9.714116 8.695075 27 C 10.161171 11.131927 11.379120 10.738969 9.776896 28 C 10.400114 11.269754 11.346642 10.612508 9.732248 29 C 9.466687 10.272040 10.234262 9.428494 8.590213 30 C 8.145297 9.007747 9.037816 8.250181 7.342849 31 C 11.757842 12.579562 12.595327 11.841711 11.014337 32 H 4.716272 4.828583 5.022176 4.980115 4.792478 33 H 4.038724 5.140993 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466017 9.139053 8.772156 7.657691 38 H 8.977727 10.079494 10.555308 10.047947 8.986062 39 H 11.037521 12.032362 12.339953 11.742605 10.769505 40 H 9.884097 10.591978 10.414456 9.544373 8.797485 41 H 7.484900 8.279034 8.195777 7.334317 6.465822 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455079 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154864 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605956 5.680537 4.212844 32 H 6.495589 7.732787 9.823065 9.943980 11.274489 33 H 4.641713 5.310356 6.705434 7.293076 8.742445 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137997 8.878784 9.910493 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704526 2.735813 2.158879 39 H 8.136260 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899619 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891517 7.085108 43 H 2.822327 3.551087 5.273396 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432392 13.669264 13.856633 12.833650 11.512452 33 H 9.611137 10.960852 11.502309 10.794611 9.422755 34 H 8.928026 10.205471 10.584660 9.764534 8.423515 35 H 11.150080 12.173097 12.087977 10.959484 9.817791 36 H 6.237204 7.306138 7.293622 6.204550 4.908587 37 H 2.875619 4.205861 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282695 9.431397 9.542930 8.529037 7.244383 43 H 7.790595 9.043840 9.407599 8.602471 7.276788 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998870 3.573111 0.000000 35 H 13.293224 5.619044 7.026576 4.250620 0.000000 36 H 8.609274 6.642661 5.407001 4.508190 5.822334 37 H 6.581014 10.682491 7.331699 6.968883 10.060732 38 H 4.567524 12.456745 9.351161 8.837707 11.423253 39 H 2.664813 14.566899 11.687087 11.013798 13.134843 40 H 2.667191 13.153035 11.410757 10.281911 11.082029 41 H 4.584259 10.742758 8.974735 7.876849 8.962861 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589021 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527482 6.311460 4.945258 4.291012 0.000000 41 H 4.100977 4.784403 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449381 10.359968 8.868535 43 H 3.377195 6.095169 7.739803 9.860229 9.135343 41 42 43 41 H 0.000000 42 H 6.509020 0.000000 43 H 6.764802 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): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064991833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712930841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000045 0.000026 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2298 1484. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3236 373. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 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 -0.000000606 -0.000000172 -0.000000366 2 9 -0.000001833 0.000001774 0.000000706 3 9 0.000000393 0.000000035 0.000000188 4 8 -0.000001249 0.000000025 -0.000000481 5 1 -0.000001318 0.000000418 -0.000000177 6 7 -0.000002261 -0.000000201 -0.000001080 7 7 -0.000001120 -0.000000347 -0.000000772 8 7 -0.000001210 -0.000000435 -0.000000878 9 7 0.000000645 -0.000000168 0.000000096 10 7 0.000003492 -0.000000530 0.000000995 11 6 -0.000001755 -0.000000135 -0.000000878 12 6 -0.000001899 -0.000000377 -0.000001039 13 6 -0.000000718 -0.000000563 -0.000000718 14 6 -0.000000717 0.000000075 -0.000000388 15 6 -0.000000696 0.000000357 0.000000105 16 6 -0.000001206 0.000000973 0.000000280 17 6 -0.000001248 0.000001501 0.000000627 18 6 -0.000000726 0.000001387 0.000000871 19 6 -0.000000274 0.000000779 0.000000576 20 6 -0.000000308 0.000000433 0.000000242 21 6 -0.000000034 -0.000000097 -0.000000141 22 6 0.000000010 -0.000000155 -0.000000087 23 6 -0.000000015 -0.000000272 -0.000000221 24 6 0.000000606 -0.000000260 0.000000079 25 6 0.000001211 -0.000000329 0.000000240 26 6 0.000001221 -0.000000425 0.000000138 27 6 0.000001775 -0.000000480 0.000000359 28 6 0.000002398 -0.000000428 0.000000646 29 6 0.000002423 -0.000000306 0.000000717 30 6 0.000001836 -0.000000289 0.000000490 31 6 0.000002991 -0.000000480 0.000000842 32 1 -0.000001846 -0.000000082 -0.000000834 33 1 -0.000002088 -0.000000376 -0.000001189 34 1 -0.000001686 0.000000938 0.000000088 35 1 -0.000000743 0.000001715 0.000001146 36 1 0.000000410 -0.000000127 0.000000072 37 1 -0.000000156 -0.000000285 -0.000000297 38 1 0.000000757 -0.000000430 -0.000000040 39 1 0.000001793 -0.000000540 0.000000298 40 1 0.000002882 -0.000000308 0.000000920 41 1 0.000001844 -0.000000207 0.000000572 42 1 -0.000000233 -0.000000711 -0.000000679 43 1 -0.000000743 -0.000000891 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003492 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000029 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= -3.27D-11 DEPred=-7.50D-12 R= 4.37D+00 Trust test= 4.37D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00120 0.00375 0.00518 0.00621 0.01026 Eigenvalues --- 0.01182 0.01282 0.01487 0.01636 0.01845 Eigenvalues --- 0.01870 0.01891 0.02000 0.02101 0.02113 Eigenvalues --- 0.02126 0.02153 0.02181 0.02188 0.02197 Eigenvalues --- 0.02231 0.02237 0.02254 0.02265 0.02293 Eigenvalues --- 0.02398 0.02444 0.02481 0.02507 0.02535 Eigenvalues --- 0.02654 0.03599 0.04678 0.05283 0.05549 Eigenvalues --- 0.05830 0.06151 0.06450 0.07436 0.07478 Eigenvalues --- 0.07920 0.08238 0.09235 0.12004 0.12875 Eigenvalues --- 0.14923 0.15511 0.15802 0.15925 0.15983 Eigenvalues --- 0.16005 0.16007 0.16020 0.16034 0.16118 Eigenvalues --- 0.16166 0.16642 0.19873 0.22005 0.22047 Eigenvalues --- 0.22813 0.23023 0.23207 0.23666 0.23710 Eigenvalues --- 0.23963 0.24279 0.24739 0.24888 0.24991 Eigenvalues --- 0.25120 0.25511 0.25850 0.26246 0.26743 Eigenvalues --- 0.28378 0.29688 0.33328 0.33863 0.34880 Eigenvalues --- 0.34903 0.35447 0.35474 0.35804 0.35864 Eigenvalues --- 0.35880 0.35922 0.35954 0.36119 0.36301 Eigenvalues --- 0.36407 0.36473 0.36807 0.38309 0.40808 Eigenvalues --- 0.41392 0.41447 0.42162 0.42634 0.42979 Eigenvalues --- 0.44092 0.45185 0.45572 0.46257 0.46597 Eigenvalues --- 0.46817 0.47167 0.47479 0.47863 0.49825 Eigenvalues --- 0.50563 0.52189 0.52477 0.52600 0.53282 Eigenvalues --- 0.53891 0.54786 0.55762 0.56906 0.57214 Eigenvalues --- 0.60746 0.66453 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.46750372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19649636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 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0.00000 0.00000 -3.10126 D64 0.09437 -0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00007 -0.00007 -3.08060 D80 0.06188 -0.00000 0.00000 -0.00007 -0.00007 0.06181 D81 0.07226 -0.00000 0.00000 -0.00007 -0.00007 0.07219 D82 -3.06852 -0.00000 0.00000 -0.00007 -0.00007 -3.06859 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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 0.000044 0.000004 NO Predicted change in Energy=-1.366806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234398 5.337686 7.762974 2 9 0 -0.207801 7.359428 1.446866 3 9 0 3.021732 10.099793 4.842644 4 8 0 2.778008 5.894572 5.090836 5 1 0 1.833373 5.707138 5.031708 6 7 0 4.858090 6.236921 1.509921 7 7 0 4.811936 8.239448 2.552731 8 7 0 4.709561 7.232499 3.448183 9 7 0 1.913367 7.710854 8.767357 10 7 0 -0.152259 9.184180 15.913783 11 6 0 4.902498 7.589927 1.410659 12 6 0 4.726652 6.050768 2.807211 13 6 0 4.458343 7.509263 4.837487 14 6 0 2.967656 7.287506 5.177277 15 6 0 2.070904 8.054731 4.158665 16 6 0 1.280508 7.344772 3.255835 17 6 0 0.549333 8.051917 2.318916 18 6 0 0.526641 9.444727 2.298550 19 6 0 1.345465 10.136872 3.167226 20 6 0 2.114407 9.440415 4.052143 21 6 0 2.615260 7.815126 6.503891 22 6 0 2.246375 7.099553 7.624132 23 6 0 1.783854 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081136 26 6 0 1.071437 6.440554 12.146410 27 6 0 0.704631 6.915505 13.391565 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737184 9.179108 12.527209 30 6 0 1.103417 8.694038 11.286664 31 6 0 0.155959 8.783332 14.871024 32 1 0 5.010947 8.109757 0.473424 33 1 0 4.644233 5.110476 3.323695 34 1 0 1.264718 6.266216 3.222204 35 1 0 -0.175297 9.935738 1.632005 36 1 0 2.629783 8.888798 6.625502 37 1 0 1.621465 4.624659 9.985581 38 1 0 1.203365 5.376439 12.014751 39 1 0 0.550152 6.231380 14.212708 40 1 0 0.605599 10.239830 12.682338 41 1 0 1.261149 9.371729 10.461061 42 1 0 4.739385 8.538946 5.022762 43 1 0 5.050565 6.842233 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067177 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785162 4.443821 4.554487 0.964864 0.000000 6 N 6.840545 5.189148 5.422272 4.155345 4.672533 7 N 6.496965 5.214896 3.451002 4.009648 4.629228 8 N 5.322985 5.310540 3.607584 2.866924 3.620322 9 N 2.596877 7.629708 4.726402 4.190859 4.239853 10 N 9.323483 14.581649 11.553471 11.685212 11.595349 11 C 7.248672 5.115623 4.649218 4.575083 5.106507 12 C 5.592799 5.283177 4.841936 3.006086 3.665724 13 C 4.268506 5.769893 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312230 1.346576 4.083595 4.159888 3.808672 18 C 7.045860 2.369229 3.623120 5.046694 4.811161 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533267 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164047 2.855206 2.971540 23 C 1.682465 8.384743 6.577339 4.416873 4.349662 24 C 2.556178 8.525363 6.045844 4.883217 4.854747 25 C 3.983755 9.747534 7.049336 6.339125 6.286189 26 C 4.667259 10.814853 8.398731 7.279534 7.192874 27 C 6.042412 11.987721 9.412370 8.616456 8.521821 28 C 6.745812 12.197493 9.268761 9.106743 9.029346 29 C 6.300485 11.268462 8.069657 8.381694 8.332991 30 C 4.996059 10.016092 6.868877 7.002111 6.969855 31 C 8.168033 13.504364 10.512570 10.529585 10.444560 32 H 8.278353 5.361522 5.196855 5.586909 6.053718 33 H 5.056296 5.667673 5.461960 2.687078 3.342791 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033523 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150673 7.641180 5.187369 5.075187 38 H 4.375173 10.844530 8.778135 7.119591 7.019200 39 H 6.725656 12.837979 10.434147 9.396028 9.285055 40 H 7.133312 11.627303 8.204762 9.012855 8.976908 41 H 4.949787 9.352160 5.932651 6.575014 6.575298 42 H 4.902222 6.217149 2.327878 3.293076 4.057600 43 H 3.936375 6.635401 3.887135 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686301 12.113930 14 C 4.257578 3.346012 2.455000 3.765558 11.340362 15 C 4.253080 3.182201 2.853658 4.624187 12.016692 16 C 4.132148 3.710228 3.436278 5.559802 12.870893 17 C 4.744899 4.273128 4.387959 6.599946 13.659965 18 C 5.447330 4.458819 4.869541 6.839209 13.634638 19 C 5.504073 3.999281 4.453253 6.129399 12.869557 20 C 4.924741 3.311680 3.460417 5.026434 12.078987 21 C 5.697434 4.540605 3.750054 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839417 25 C 10.277905 9.278869 8.371227 2.431993 5.371732 26 C 11.292259 10.453039 9.461622 3.706820 4.818507 27 C 12.604967 11.666323 10.724309 4.845299 3.498961 28 C 12.989681 11.833323 11.014449 5.045174 2.586923 29 C 12.125139 10.815580 10.099395 4.204244 3.501431 30 C 10.757309 9.499544 8.751123 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126676 6.622164 14.075217 34 H 3.980590 4.113952 3.584929 5.766840 13.099562 35 H 6.247490 5.347675 5.870932 7.760533 14.301558 36 H 6.177943 4.665931 4.142966 2.547223 9.700472 37 H 9.214768 8.859630 7.686009 3.330747 7.686280 38 H 11.155667 10.523708 9.440575 4.061917 5.615964 39 H 13.413395 12.575778 11.583520 5.805088 3.479377 40 H 12.606739 11.149159 10.543063 4.840770 3.482956 41 H 10.143369 8.742530 8.102365 2.460188 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956540 43 H 4.001486 3.235007 2.078149 4.640116 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591003 2.541299 1.558964 0.000000 16 C 4.072295 3.708318 3.553493 2.557672 1.394227 17 C 4.470839 4.657577 4.681669 3.821365 2.387438 18 C 4.834951 5.423817 5.064632 4.347324 2.788703 19 C 4.714334 5.315853 4.402739 3.845867 2.417545 20 C 4.263238 4.456837 3.136901 2.574680 1.390453 21 C 5.587770 4.608295 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219099 5.638881 4.715266 5.817287 24 C 8.978289 7.630363 5.692626 4.776313 5.735545 25 C 10.332508 9.055301 7.011594 6.142262 7.006708 26 C 11.456633 10.036592 8.126107 7.271987 8.210272 27 C 12.712948 11.355747 9.360296 8.528435 9.402711 28 C 12.953871 11.779711 9.619587 8.810673 9.554590 29 C 11.977188 10.962698 8.704437 7.910416 8.548424 30 C 10.638963 9.592488 7.365534 6.540514 7.221710 31 C 14.322544 13.186877 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439708 5.193973 4.714646 33 H 3.142306 1.075963 2.842588 3.314535 3.998480 34 H 4.274032 3.493369 3.788608 2.786637 2.173864 35 H 5.597840 6.364213 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185327 2.663325 37 H 9.648174 7.950155 6.547647 5.658867 6.776454 38 H 11.446828 9.881653 8.164370 7.315460 8.345295 39 H 13.589739 12.147475 10.237270 9.412691 10.330589 40 H 12.350550 11.491278 9.156490 8.403659 8.920469 41 H 9.916855 9.034375 6.731672 5.930812 6.489251 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272722 23 C 6.412588 7.605927 8.200545 7.762835 6.632991 24 C 6.523797 7.609641 7.973389 7.367837 6.278663 25 C 7.825338 8.822350 9.066336 8.400006 7.389375 26 C 8.938884 9.972398 10.310297 9.714093 8.695063 27 C 10.161148 11.131896 11.379088 10.738947 9.776883 28 C 10.400107 11.269744 11.346630 10.612499 9.732241 29 C 9.466698 10.272054 10.234273 9.428499 8.590214 30 C 8.145310 9.007764 9.037831 8.250189 7.342852 31 C 11.757834 12.579551 12.595315 11.841700 11.014330 32 H 4.716269 4.828580 5.022174 4.980113 4.792476 33 H 4.038729 5.140998 6.065577 6.014235 5.067449 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266687 8.466008 9.139045 8.772150 7.657688 38 H 8.977688 10.079442 10.555259 10.047915 8.986046 39 H 11.037487 12.032316 12.339908 11.742575 10.769489 40 H 9.884120 10.592008 10.414484 9.544389 8.797490 41 H 7.484932 8.279077 8.195817 7.334343 6.465833 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009232 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203216 4.252525 2.784811 29 C 6.455074 5.535556 4.957466 3.746600 2.414207 30 C 5.092452 4.154862 3.785315 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943981 11.274488 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586400 6.223314 6.563965 7.929504 35 H 6.001623 7.057905 9.137987 8.878773 9.910481 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228795 2.931844 38 H 6.189525 4.830583 2.704524 2.735815 2.158879 39 H 8.136264 6.858589 5.045118 4.639514 3.393916 40 H 6.934778 6.175673 5.899622 4.611858 3.394842 41 H 4.462715 3.765849 4.056707 2.659370 2.141743 42 H 2.688785 3.879958 6.077348 5.891522 7.085113 43 H 2.822327 3.551091 5.273404 5.467325 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432400 13.669271 13.856631 12.833639 11.512442 33 H 9.611155 10.960868 11.502313 10.794605 9.422748 34 H 8.928001 10.205449 10.584654 9.764546 8.423529 35 H 11.150040 12.173058 12.087962 10.959498 9.817809 36 H 6.237208 7.306141 7.293620 6.204543 4.908579 37 H 2.875620 4.205864 5.250782 5.290070 4.303607 38 H 1.080314 2.124400 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282720 9.431419 9.542932 8.529018 7.244362 43 H 7.790629 9.043869 9.407605 8.602452 7.276766 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998867 3.573116 0.000000 35 H 13.293209 5.619042 7.026581 4.250620 0.000000 36 H 8.609271 6.642658 5.407002 4.508191 5.822334 37 H 6.581020 10.682491 7.331703 6.968876 10.060723 38 H 4.567524 12.456762 9.351191 8.837666 11.423193 39 H 2.664813 14.566911 11.687110 11.013764 13.134788 40 H 2.667191 13.153018 11.410743 10.281935 11.082064 41 H 4.584258 10.742739 8.974717 7.876883 8.962908 42 H 10.865348 4.577600 3.827570 4.525553 6.132076 43 H 10.783309 5.145953 2.780425 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589031 2.203977 0.000000 39 H 8.303760 4.647351 2.447167 0.000000 40 H 6.527470 6.311468 4.945257 4.291012 0.000000 41 H 4.100962 4.784410 4.287147 4.943902 2.473341 42 H 2.672376 7.047882 8.449426 10.360002 8.868500 43 H 3.377194 6.095175 7.739861 9.860273 9.135307 41 42 43 41 H 0.000000 42 H 6.508975 0.000000 43 H 6.764755 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066390676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714329680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000063 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3107 2953. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000633 -0.000000163 -0.000000336 2 9 -0.000001825 0.000001787 0.000000711 3 9 0.000000304 -0.000000022 0.000000122 4 8 -0.000001236 -0.000000027 -0.000000500 5 1 -0.000001320 0.000000443 -0.000000186 6 7 -0.000002193 -0.000000176 -0.000001101 7 7 -0.000001120 -0.000000380 -0.000000747 8 7 -0.000001265 -0.000000500 -0.000000857 9 7 0.000000668 -0.000000245 0.000000066 10 7 0.000003491 -0.000000526 0.000001004 11 6 -0.000001779 -0.000000135 -0.000000912 12 6 -0.000001947 -0.000000297 -0.000001008 13 6 -0.000000682 -0.000000595 -0.000000710 14 6 -0.000000711 0.000000028 -0.000000218 15 6 -0.000000615 0.000000467 0.000000142 16 6 -0.000001301 0.000000909 0.000000166 17 6 -0.000001324 0.000001252 0.000000564 18 6 -0.000000782 0.000001333 0.000000773 19 6 -0.000000107 0.000001033 0.000000781 20 6 -0.000000163 0.000000510 0.000000278 21 6 -0.000000046 -0.000000172 -0.000000105 22 6 0.000000080 -0.000000081 -0.000000098 23 6 -0.000000007 -0.000000239 -0.000000292 24 6 0.000000585 -0.000000222 0.000000074 25 6 0.000001236 -0.000000299 0.000000237 26 6 0.000001234 -0.000000412 0.000000156 27 6 0.000001813 -0.000000397 0.000000392 28 6 0.000002418 -0.000000459 0.000000603 29 6 0.000002382 -0.000000354 0.000000727 30 6 0.000001809 -0.000000296 0.000000520 31 6 0.000002993 -0.000000504 0.000000785 32 1 -0.000001847 -0.000000088 -0.000000832 33 1 -0.000002118 -0.000000400 -0.000001171 34 1 -0.000001689 0.000000932 0.000000107 35 1 -0.000000811 0.000001766 0.000001084 36 1 0.000000404 -0.000000140 0.000000058 37 1 -0.000000176 -0.000000274 -0.000000291 38 1 0.000000789 -0.000000445 -0.000000049 39 1 0.000001811 -0.000000532 0.000000291 40 1 0.000002861 -0.000000323 0.000000911 41 1 0.000001808 -0.000000216 0.000000570 42 1 -0.000000242 -0.000000672 -0.000000664 43 1 -0.000000747 -0.000000871 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000029 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 65 DE= 3.73D-11 DEPred=-1.37D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00340 0.00540 0.00635 0.01043 Eigenvalues --- 0.01195 0.01283 0.01484 0.01638 0.01845 Eigenvalues --- 0.01875 0.01894 0.02006 0.02102 0.02113 Eigenvalues --- 0.02126 0.02152 0.02182 0.02190 0.02200 Eigenvalues --- 0.02231 0.02237 0.02255 0.02265 0.02293 Eigenvalues --- 0.02382 0.02436 0.02482 0.02506 0.02531 Eigenvalues --- 0.02656 0.03596 0.04695 0.05308 0.05539 Eigenvalues --- 0.05953 0.06146 0.06484 0.07381 0.07501 Eigenvalues --- 0.07916 0.08240 0.09243 0.12023 0.12876 Eigenvalues --- 0.14814 0.15487 0.15850 0.15930 0.15984 Eigenvalues --- 0.16005 0.16007 0.16019 0.16035 0.16122 Eigenvalues --- 0.16178 0.16635 0.19840 0.21941 0.22018 Eigenvalues --- 0.22872 0.23018 0.23249 0.23675 0.23711 Eigenvalues --- 0.23960 0.24258 0.24765 0.24884 0.24992 Eigenvalues --- 0.25119 0.25499 0.25850 0.26248 0.26773 Eigenvalues --- 0.28371 0.29700 0.33315 0.33782 0.34901 Eigenvalues --- 0.34911 0.35460 0.35476 0.35806 0.35869 Eigenvalues --- 0.35882 0.35917 0.35956 0.36116 0.36304 Eigenvalues --- 0.36411 0.36463 0.36851 0.38563 0.40812 Eigenvalues --- 0.41328 0.41464 0.42131 0.42611 0.42979 Eigenvalues --- 0.44083 0.45254 0.45548 0.46257 0.46580 Eigenvalues --- 0.46809 0.47166 0.47479 0.47860 0.49819 Eigenvalues --- 0.50592 0.52173 0.52511 0.52613 0.53337 Eigenvalues --- 0.53910 0.54802 0.55822 0.56926 0.57275 Eigenvalues --- 0.60807 0.66907 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.34927576D-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: 0.51781 0.48219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 -0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 -0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 -0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 0.00000 2.52937 R14 2.52532 -0.00000 -0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 -0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 -0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 -0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 -0.00000 0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 -0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 -0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R40 2.64079 -0.00000 -0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 -0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 0.00000 2.69859 R44 2.61054 -0.00000 -0.00000 0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 -0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 -0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.008551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234387 5.337686 7.762972 2 9 0 -0.207797 7.359444 1.446857 3 9 0 3.021740 10.099792 4.842646 4 8 0 2.777996 5.894571 5.090834 5 1 0 1.833361 5.707143 5.031705 6 7 0 4.858088 6.236914 1.509923 7 7 0 4.811944 8.239440 2.552736 8 7 0 4.709559 7.232491 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184177 15.913787 11 6 0 4.902504 7.589920 1.410663 12 6 0 4.726645 6.050760 2.807213 13 6 0 4.458339 7.509255 4.837490 14 6 0 2.967651 7.287505 5.177276 15 6 0 2.070905 8.054735 4.158663 16 6 0 1.280508 7.344780 3.255831 17 6 0 0.549339 8.051929 2.318910 18 6 0 0.526654 9.444740 2.298544 19 6 0 1.345478 10.136880 3.167224 20 6 0 2.114415 9.440419 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246369 7.099553 7.624131 23 6 0 1.783846 5.497919 9.376052 24 6 0 1.659223 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071475 6.440556 12.146420 27 6 0 0.704670 6.915507 13.391576 28 6 0 0.535427 8.288953 13.586161 29 6 0 0.737148 9.179105 12.527202 30 6 0 1.103380 8.694035 11.286656 31 6 0 0.155963 8.783330 14.871027 32 1 0 5.010960 8.109750 0.473429 33 1 0 4.644218 5.110468 3.323695 34 1 0 1.264712 6.266224 3.222199 35 1 0 -0.175280 9.935754 1.631997 36 1 0 2.629781 8.888797 6.625502 37 1 0 1.621452 4.624660 9.985579 38 1 0 1.203434 5.376445 12.014768 39 1 0 0.550222 6.231384 14.212726 40 1 0 0.605535 10.239824 12.682324 41 1 0 1.261083 9.371724 10.461046 42 1 0 4.739385 8.538937 5.022766 43 1 0 5.050557 6.842222 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189146 5.422273 4.155346 4.672535 7 N 6.496964 5.214897 3.451004 4.009650 4.629231 8 N 5.322983 5.310539 3.607585 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323482 14.581659 11.553473 11.685212 11.595349 11 C 7.248672 5.115624 4.649219 4.575084 5.106510 12 C 5.592797 5.283175 4.841936 3.006086 3.665724 13 C 4.268503 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349663 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667259 10.814876 8.398729 7.279534 7.192881 27 C 6.042411 11.987743 9.412369 8.616456 8.521826 28 C 6.745811 12.197503 9.268762 9.106743 9.029346 29 C 6.300484 11.268457 8.069661 8.381694 8.332987 30 C 4.996058 10.016085 6.868880 7.002110 6.969849 31 C 8.168032 13.504373 10.512572 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056293 5.667668 5.461959 2.687076 3.342789 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844565 8.778130 7.119590 7.019211 39 H 6.725655 12.838011 10.434145 9.396028 9.285064 40 H 7.133312 11.627288 8.204768 9.012854 8.976900 41 H 4.949786 9.352138 5.932657 6.575013 6.575287 42 H 4.902220 6.217149 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113928 14 C 4.257579 3.346014 2.455000 3.765558 11.340362 15 C 4.253080 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710229 3.436277 5.559806 12.870899 17 C 4.744898 4.273129 4.387958 6.599951 13.659974 18 C 5.447329 4.458819 4.869540 6.839215 13.634648 19 C 5.504072 3.999282 4.453252 6.129403 12.869565 20 C 4.924740 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292253 10.453032 9.461612 3.706819 4.818507 27 C 12.604961 11.666317 10.724300 4.845299 3.498960 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125142 10.815586 10.099400 4.204245 3.501431 30 C 10.757313 9.499550 8.751128 2.823045 4.819460 31 C 14.391432 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113953 3.584928 5.766843 13.099566 35 H 6.247488 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665933 4.142966 2.547222 9.700473 37 H 9.214767 8.859629 7.686007 3.330747 7.686277 38 H 11.155656 10.523694 9.440559 4.061914 5.615964 39 H 13.413387 12.575768 11.583507 5.805087 3.479377 40 H 12.606746 11.149169 10.543073 4.840772 3.482956 41 H 10.143377 8.742543 8.102377 2.460191 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956538 43 H 4.001486 3.235007 2.078149 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973099 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681668 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714334 5.315851 4.402738 3.845867 2.417545 20 C 4.263238 4.456836 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456627 10.036584 8.126095 7.271986 8.210280 27 C 12.712943 11.355739 9.360286 8.528434 9.402719 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977192 10.962701 8.704443 7.910417 8.548424 30 C 10.638968 9.592492 7.365540 6.540516 7.221709 31 C 14.322544 13.186875 10.991158 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788607 2.786636 2.173864 35 H 5.597840 6.364210 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446818 9.881639 8.164349 7.315457 8.345305 39 H 13.589732 12.147464 10.237255 9.412689 10.330599 40 H 12.350558 11.491285 9.156502 8.403661 8.920466 41 H 9.916865 9.034384 6.731687 5.930815 6.489245 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412593 7.605933 8.200551 7.762839 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938898 9.972417 10.310316 9.714106 8.695070 27 C 10.161161 11.131914 11.379106 10.738960 9.776891 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466695 10.272050 10.234271 9.428499 8.590215 30 C 8.145306 9.007759 9.037827 8.250187 7.342852 31 C 11.757840 12.579560 12.595324 11.841708 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038725 5.140994 6.065573 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977709 10.079470 10.555286 10.047933 8.986055 39 H 11.037506 12.032342 12.339933 11.742592 10.769498 40 H 9.884111 10.591997 10.414474 9.544383 8.797489 41 H 7.484919 8.279059 8.195801 7.334333 6.465829 42 H 4.063484 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500534 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455076 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154862 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705436 7.293077 8.742447 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137994 8.878781 9.910490 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189521 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858587 5.045118 4.639513 3.393916 40 H 6.934781 6.175675 5.899620 4.611858 3.394842 41 H 4.462719 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273398 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432396 13.669267 13.856632 12.833644 11.512447 33 H 9.611145 10.960859 11.502310 10.794607 9.422750 34 H 8.928015 10.205461 10.584659 9.764542 8.423524 35 H 11.150063 12.173081 12.087973 10.959495 9.817804 36 H 6.237206 7.306140 7.293621 6.204546 4.908582 37 H 2.875619 4.205863 5.250779 5.290066 4.303604 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282706 9.431407 9.542929 8.529026 7.244371 43 H 7.790610 9.043853 9.407600 8.602459 7.276775 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573112 0.000000 35 H 13.293220 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642660 5.407001 4.508190 5.822335 37 H 6.581017 10.682491 7.331700 6.968881 10.060730 38 H 4.567524 12.456754 9.351176 8.837688 11.423225 39 H 2.664813 14.566905 11.687098 11.013782 13.134818 40 H 2.667191 13.153026 11.410749 10.281925 11.082051 41 H 4.584258 10.742749 8.974725 7.876868 8.962889 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589026 2.203979 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527476 6.311464 4.945257 4.291012 0.000000 41 H 4.100969 4.784407 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449403 10.359984 8.868516 43 H 3.377195 6.095170 7.739831 9.860250 9.135323 41 42 43 41 H 0.000000 42 H 6.508995 0.000000 43 H 6.764776 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065234303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713173309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1768 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2353 2156. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000159 -0.000000374 2 9 -0.000001834 0.000001781 0.000000714 3 9 0.000000341 0.000000012 0.000000143 4 8 -0.000001234 0.000000050 -0.000000465 5 1 -0.000001336 0.000000422 -0.000000194 6 7 -0.000002248 -0.000000187 -0.000001072 7 7 -0.000001137 -0.000000343 -0.000000738 8 7 -0.000001231 -0.000000441 -0.000000862 9 7 0.000000635 -0.000000191 0.000000098 10 7 0.000003490 -0.000000537 0.000000974 11 6 -0.000001752 -0.000000186 -0.000000875 12 6 -0.000001910 -0.000000334 -0.000001062 13 6 -0.000000694 -0.000000564 -0.000000748 14 6 -0.000000660 -0.000000012 -0.000000319 15 6 -0.000000690 0.000000441 0.000000124 16 6 -0.000001254 0.000000914 0.000000253 17 6 -0.000001278 0.000001373 0.000000585 18 6 -0.000000739 0.000001396 0.000000827 19 6 -0.000000220 0.000000887 0.000000650 20 6 -0.000000229 0.000000476 0.000000278 21 6 -0.000000040 -0.000000113 -0.000000124 22 6 0.000000035 -0.000000158 -0.000000089 23 6 -0.000000024 -0.000000251 -0.000000217 24 6 0.000000617 -0.000000259 0.000000040 25 6 0.000001225 -0.000000315 0.000000243 26 6 0.000001220 -0.000000413 0.000000158 27 6 0.000001804 -0.000000492 0.000000353 28 6 0.000002403 -0.000000438 0.000000620 29 6 0.000002416 -0.000000320 0.000000684 30 6 0.000001831 -0.000000285 0.000000504 31 6 0.000002983 -0.000000462 0.000000889 32 1 -0.000001849 -0.000000083 -0.000000826 33 1 -0.000002100 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000937 0.000000075 35 1 -0.000000769 0.000001738 0.000001126 36 1 0.000000415 -0.000000132 0.000000059 37 1 -0.000000169 -0.000000275 -0.000000298 38 1 0.000000765 -0.000000435 -0.000000044 39 1 0.000001795 -0.000000535 0.000000303 40 1 0.000002870 -0.000000305 0.000000923 41 1 0.000001826 -0.000000215 0.000000574 42 1 -0.000000235 -0.000000701 -0.000000670 43 1 -0.000000750 -0.000000889 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 0.000000009 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= -4.37D-11 DEPred=-1.01D-11 R= 4.33D+00 Trust test= 4.33D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00366 0.00524 0.00622 0.01034 Eigenvalues --- 0.01185 0.01276 0.01494 0.01637 0.01845 Eigenvalues --- 0.01875 0.01892 0.02005 0.02101 0.02112 Eigenvalues --- 0.02126 0.02158 0.02182 0.02188 0.02201 Eigenvalues --- 0.02231 0.02238 0.02255 0.02265 0.02293 Eigenvalues --- 0.02385 0.02448 0.02482 0.02506 0.02538 Eigenvalues --- 0.02655 0.03604 0.04677 0.05292 0.05546 Eigenvalues --- 0.05847 0.06149 0.06465 0.07401 0.07498 Eigenvalues --- 0.07920 0.08239 0.09237 0.12004 0.12874 Eigenvalues --- 0.14872 0.15505 0.15837 0.15927 0.15984 Eigenvalues --- 0.16005 0.16007 0.16019 0.16036 0.16123 Eigenvalues --- 0.16169 0.16651 0.19855 0.22001 0.22052 Eigenvalues --- 0.22834 0.23017 0.23209 0.23675 0.23712 Eigenvalues --- 0.23956 0.24272 0.24751 0.24880 0.24988 Eigenvalues --- 0.25119 0.25509 0.25850 0.26245 0.26758 Eigenvalues --- 0.28391 0.29735 0.33337 0.33823 0.34883 Eigenvalues --- 0.34908 0.35455 0.35471 0.35806 0.35866 Eigenvalues --- 0.35881 0.35917 0.35955 0.36118 0.36305 Eigenvalues --- 0.36410 0.36465 0.36842 0.38418 0.40813 Eigenvalues --- 0.41348 0.41486 0.42105 0.42613 0.42979 Eigenvalues --- 0.44100 0.45220 0.45559 0.46257 0.46587 Eigenvalues --- 0.46808 0.47165 0.47492 0.47861 0.49824 Eigenvalues --- 0.50589 0.52182 0.52474 0.52606 0.53282 Eigenvalues --- 0.53828 0.54776 0.55743 0.56930 0.57229 Eigenvalues --- 0.60774 0.66659 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.33163692D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11302130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08057 -0.00000 0.00000 -0.00002 -0.00002 -3.08059 D80 0.06184 -0.00000 0.00000 -0.00002 -0.00002 0.06183 D81 0.07222 -0.00000 0.00000 -0.00002 -0.00002 0.07220 D82 -3.06855 -0.00000 0.00000 -0.00002 -0.00002 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13396 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.106500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337686 7.762973 2 9 0 -0.207801 7.359435 1.446865 3 9 0 3.021737 10.099792 4.842644 4 8 0 2.778004 5.894571 5.090835 5 1 0 1.833369 5.707140 5.031707 6 7 0 4.858088 6.236919 1.509920 7 7 0 4.811940 8.239445 2.552733 8 7 0 4.709560 7.232496 3.448183 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152259 9.184179 15.913783 11 6 0 4.902500 7.589925 1.410660 12 6 0 4.726648 6.050765 2.807210 13 6 0 4.458342 7.509259 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280507 7.344775 3.255835 17 6 0 0.549335 8.051922 2.318916 18 6 0 0.526646 9.444733 2.298550 19 6 0 1.345471 10.136875 3.167226 20 6 0 2.114411 9.440417 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246374 7.099553 7.624131 23 6 0 1.783851 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071453 6.440555 12.146414 27 6 0 0.704646 6.915506 13.391569 28 6 0 0.535425 8.288954 13.586159 29 6 0 0.737169 9.179107 12.527206 30 6 0 1.103402 8.694037 11.286660 31 6 0 0.155959 8.783332 14.871024 32 1 0 5.010952 8.109755 0.473426 33 1 0 4.644226 5.110472 3.323693 34 1 0 1.264715 6.266219 3.222203 35 1 0 -0.175291 9.935744 1.632004 36 1 0 2.629784 8.888798 6.625503 37 1 0 1.621460 4.624660 9.985580 38 1 0 1.203393 5.376442 12.014758 39 1 0 0.550180 6.231381 14.212715 40 1 0 0.605572 10.239828 12.682332 41 1 0 1.261123 9.371727 10.461055 42 1 0 4.739386 8.538942 5.022763 43 1 0 5.050563 6.842228 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554488 0.964864 0.000000 6 N 6.840545 5.189148 5.422271 4.155346 4.672534 7 N 6.496965 5.214898 3.451002 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596877 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581650 11.553472 11.685212 11.595348 11 C 7.248672 5.115625 4.649217 4.575084 5.106508 12 C 5.592799 5.283176 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384744 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983755 9.747535 7.049336 6.339126 6.286189 26 C 4.667259 10.814860 8.398731 7.279534 7.192876 27 C 6.042412 11.987727 9.412370 8.616456 8.521822 28 C 6.745812 12.197494 9.268762 9.106743 9.029345 29 C 6.300485 11.268457 8.069659 8.381694 8.332989 30 C 4.996058 10.016086 6.868879 7.002110 6.969852 31 C 8.168032 13.504365 10.512571 10.529585 10.444559 32 H 8.278354 5.361525 5.196854 5.586910 6.053720 33 H 5.056295 5.667670 5.461959 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150675 7.641180 5.187370 5.075187 38 H 4.375173 10.844542 8.778133 7.119590 7.019204 39 H 6.725655 12.837989 10.434147 9.396028 9.285058 40 H 7.133312 11.627294 8.204765 9.012855 8.976904 41 H 4.949786 9.352149 5.932654 6.575014 6.575293 42 H 4.902222 6.217150 2.327878 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253080 3.182202 2.853658 4.624188 12.016693 16 C 4.132148 3.710229 3.436278 5.559802 12.870893 17 C 4.744899 4.273130 4.387959 6.599947 13.659966 18 C 5.447330 4.458820 4.869541 6.839210 13.634640 19 C 5.504072 3.999282 4.453253 6.129400 12.869559 20 C 4.924740 3.311680 3.460417 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371226 2.431994 5.371732 26 C 11.292258 10.453036 9.461618 3.706819 4.818507 27 C 12.604965 11.666321 10.724306 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125140 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751125 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113954 3.584930 5.766840 13.099561 35 H 6.247489 5.347677 5.870931 7.760534 14.301559 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686009 3.330747 7.686279 38 H 11.155663 10.523702 9.440569 4.061916 5.615964 39 H 13.413393 12.575774 11.583515 5.805088 3.479377 40 H 12.606743 11.149163 10.543067 4.840771 3.482956 41 H 10.143372 8.742535 8.102370 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591002 2.541299 1.558964 0.000000 16 C 4.072296 3.708317 3.553493 2.557672 1.394227 17 C 4.470841 4.657576 4.681669 3.821365 2.387438 18 C 4.834952 5.423816 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219099 5.638880 4.715266 5.817287 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332508 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036589 8.126103 7.271987 8.210275 27 C 12.712946 11.355745 9.360293 8.528435 9.402713 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704440 7.910416 8.548423 30 C 10.638965 9.592490 7.365537 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274034 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364212 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547646 5.658867 6.776455 38 H 11.446824 9.881648 8.164362 7.315459 8.345299 39 H 13.589737 12.147471 10.237265 9.412690 10.330592 40 H 12.350553 11.491281 9.156496 8.403660 8.920467 41 H 9.916859 9.034379 6.731679 5.930813 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412589 7.605928 8.200546 7.762836 6.632992 24 C 6.523798 7.609642 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400007 7.389376 26 C 8.938888 9.972404 10.310303 9.714097 8.695065 27 C 10.161152 11.131901 11.379093 10.738951 9.776886 28 C 10.400107 11.269745 11.346631 10.612500 9.732242 29 C 9.466695 10.272050 10.234270 9.428497 8.590214 30 C 8.145307 9.007760 9.037827 8.250187 7.342851 31 C 11.757835 12.579552 12.595316 11.841702 11.014331 32 H 4.716271 4.828582 5.022175 4.980113 4.792476 33 H 4.038727 5.140996 6.065575 6.014233 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772151 7.657689 38 H 8.977695 10.079451 10.555268 10.047921 8.986049 39 H 11.037493 12.032324 12.339916 11.742580 10.769492 40 H 9.884115 10.592001 10.414478 9.544385 8.797489 41 H 7.484925 8.279067 8.195809 7.334337 6.465831 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057906 9.137988 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077347 5.891521 7.085112 43 H 2.822327 3.551090 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432399 13.669270 13.856632 12.833641 11.512444 33 H 9.611152 10.960865 11.502313 10.794606 9.422749 34 H 8.928006 10.205452 10.584654 9.764542 8.423525 35 H 11.150047 12.173065 12.087964 10.959493 9.817804 36 H 6.237207 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205863 5.250780 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282715 9.431415 9.542932 8.529022 7.244366 43 H 7.790622 9.043864 9.407604 8.602456 7.276771 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998870 3.573114 0.000000 35 H 13.293210 5.619044 7.026579 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581019 10.682492 7.331703 6.968877 10.060724 38 H 4.567524 12.456759 9.351186 8.837674 11.423204 39 H 2.664813 14.566909 11.687106 11.013769 13.134797 40 H 2.667191 13.153021 11.410746 10.281929 11.082056 41 H 4.584259 10.742743 8.974721 7.876875 8.962898 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527473 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449417 10.359995 8.868508 43 H 3.377195 6.095174 7.739850 9.860265 9.135315 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764764 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066160257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714099261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000019 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.19D-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 -0.000000609 -0.000000164 -0.000000371 2 9 -0.000001824 0.000001793 0.000000722 3 9 0.000000294 -0.000000023 0.000000110 4 8 -0.000001238 0.000000025 -0.000000475 5 1 -0.000001323 0.000000435 -0.000000192 6 7 -0.000002233 -0.000000191 -0.000001081 7 7 -0.000001131 -0.000000336 -0.000000744 8 7 -0.000001239 -0.000000454 -0.000000868 9 7 0.000000649 -0.000000223 0.000000101 10 7 0.000003489 -0.000000529 0.000001000 11 6 -0.000001758 -0.000000175 -0.000000875 12 6 -0.000001919 -0.000000339 -0.000001051 13 6 -0.000000685 -0.000000565 -0.000000736 14 6 -0.000000687 -0.000000038 -0.000000265 15 6 -0.000000679 0.000000500 0.000000105 16 6 -0.000001279 0.000000925 0.000000213 17 6 -0.000001297 0.000001306 0.000000584 18 6 -0.000000765 0.000001344 0.000000795 19 6 -0.000000157 0.000000956 0.000000718 20 6 -0.000000168 0.000000489 0.000000317 21 6 -0.000000046 -0.000000129 -0.000000098 22 6 0.000000049 -0.000000114 -0.000000117 23 6 -0.000000023 -0.000000239 -0.000000224 24 6 0.000000603 -0.000000240 0.000000047 25 6 0.000001229 -0.000000317 0.000000239 26 6 0.000001227 -0.000000400 0.000000160 27 6 0.000001810 -0.000000446 0.000000364 28 6 0.000002407 -0.000000438 0.000000611 29 6 0.000002397 -0.000000345 0.000000711 30 6 0.000001815 -0.000000293 0.000000521 31 6 0.000002999 -0.000000491 0.000000814 32 1 -0.000001847 -0.000000084 -0.000000825 33 1 -0.000002107 -0.000000394 -0.000001183 34 1 -0.000001688 0.000000931 0.000000083 35 1 -0.000000786 0.000001757 0.000001102 36 1 0.000000414 -0.000000139 0.000000056 37 1 -0.000000170 -0.000000275 -0.000000297 38 1 0.000000778 -0.000000439 -0.000000045 39 1 0.000001806 -0.000000532 0.000000299 40 1 0.000002864 -0.000000317 0.000000917 41 1 0.000001818 -0.000000214 0.000000570 42 1 -0.000000238 -0.000000692 -0.000000669 43 1 -0.000000751 -0.000000884 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 0.000000012 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= 3.82D-11 DEPred=-1.11D-12 R=-3.45D+01 Trust test=-3.45D+01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00350 0.00538 0.00631 0.01038 Eigenvalues --- 0.01192 0.01276 0.01492 0.01637 0.01845 Eigenvalues --- 0.01877 0.01894 0.02010 0.02102 0.02112 Eigenvalues --- 0.02126 0.02155 0.02183 0.02189 0.02201 Eigenvalues --- 0.02231 0.02237 0.02255 0.02265 0.02293 Eigenvalues --- 0.02377 0.02445 0.02482 0.02506 0.02538 Eigenvalues --- 0.02657 0.03598 0.04690 0.05304 0.05538 Eigenvalues --- 0.05891 0.06145 0.06478 0.07371 0.07511 Eigenvalues --- 0.07917 0.08238 0.09241 0.12010 0.12875 Eigenvalues --- 0.14802 0.15497 0.15853 0.15929 0.15984 Eigenvalues --- 0.16005 0.16007 0.16019 0.16036 0.16124 Eigenvalues --- 0.16173 0.16649 0.19855 0.21974 0.22027 Eigenvalues --- 0.22865 0.23014 0.23231 0.23683 0.23714 Eigenvalues --- 0.23958 0.24268 0.24761 0.24878 0.24989 Eigenvalues --- 0.25120 0.25505 0.25849 0.26250 0.26772 Eigenvalues --- 0.28385 0.29733 0.33324 0.33725 0.34879 Eigenvalues --- 0.34907 0.35460 0.35480 0.35807 0.35868 Eigenvalues --- 0.35881 0.35916 0.35956 0.36118 0.36307 Eigenvalues --- 0.36413 0.36458 0.36848 0.38546 0.40818 Eigenvalues --- 0.41340 0.41483 0.42086 0.42619 0.42979 Eigenvalues --- 0.44094 0.45244 0.45554 0.46257 0.46570 Eigenvalues --- 0.46809 0.47167 0.47491 0.47860 0.49830 Eigenvalues --- 0.50608 0.52168 0.52498 0.52602 0.53341 Eigenvalues --- 0.53865 0.54784 0.55782 0.56940 0.57252 Eigenvalues --- 0.60793 0.66783 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.74157382D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03343353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 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D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 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-3.06857 0.00000 0.00000 0.00004 0.00004 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.023159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207797 7.359452 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858086 6.236911 1.509923 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902506 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549340 8.051934 2.318910 18 6 0 0.526659 9.444745 2.298545 19 6 0 1.345485 10.136883 3.167224 20 6 0 2.114419 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071491 6.440558 12.146424 27 6 0 0.704686 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737132 9.179103 12.527198 30 6 0 1.103364 8.694034 11.286652 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109748 0.473430 33 1 0 4.644212 5.110464 3.323694 34 1 0 1.264710 6.266227 3.222199 35 1 0 -0.175274 9.935761 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203464 5.376448 12.014775 39 1 0 0.550251 6.231386 14.212734 40 1 0 0.605506 10.239821 12.682317 41 1 0 1.261054 9.371722 10.461039 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115624 4.649219 4.575085 5.106510 12 C 5.592797 5.283174 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049337 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521829 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069663 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969847 31 C 8.168031 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361526 5.196856 5.586911 6.053722 33 H 5.056293 5.667667 5.461958 2.687076 3.342788 34 H 4.735089 2.552499 4.517659 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844577 8.778129 7.119590 7.019216 39 H 6.725654 12.838021 10.434144 9.396028 9.285068 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932660 6.575013 6.575282 42 H 4.902219 6.217149 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710230 3.436278 5.559806 12.870899 17 C 4.744898 4.273130 4.387958 6.599951 13.659974 18 C 5.447329 4.458820 4.869540 6.839215 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924740 3.311681 3.460416 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477799 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204246 3.501431 30 C 10.757315 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113954 3.584929 5.766843 13.099566 35 H 6.247488 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956538 43 H 4.001486 3.235006 2.078149 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973099 3.591001 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657574 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548423 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493367 3.788607 2.786636 2.173864 35 H 5.597841 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589729 12.147460 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776893 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014336 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038724 5.140993 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977716 10.079479 10.555294 10.047939 8.986058 39 H 11.037511 12.032349 12.339940 11.742597 10.769501 40 H 9.884105 10.591988 10.414466 9.544378 8.797487 41 H 7.484911 8.279048 8.195790 7.334326 6.465826 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205465 10.584658 9.764538 8.423519 35 H 11.150069 12.173087 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998871 3.573111 0.000000 35 H 13.293221 5.619044 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968881 10.060731 38 H 4.567524 12.456750 9.351170 8.837695 11.423236 39 H 2.664813 14.566903 11.687094 11.013788 13.134828 40 H 2.667191 13.153030 11.410753 10.281918 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449393 10.359977 8.868524 43 H 3.377195 6.095170 7.739819 9.860242 9.135332 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764787 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065289324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713228328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2299 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 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 -0.000000605 -0.000000175 -0.000000349 2 9 -0.000001822 0.000001785 0.000000724 3 9 0.000000393 0.000000057 0.000000191 4 8 -0.000001230 0.000000070 -0.000000459 5 1 -0.000001344 0.000000410 -0.000000195 6 7 -0.000002261 -0.000000171 -0.000001078 7 7 -0.000001129 -0.000000342 -0.000000738 8 7 -0.000001241 -0.000000435 -0.000000860 9 7 0.000000624 -0.000000225 0.000000107 10 7 0.000003508 -0.000000561 0.000000915 11 6 -0.000001751 -0.000000201 -0.000000893 12 6 -0.000001886 -0.000000340 -0.000001052 13 6 -0.000000706 -0.000000574 -0.000000750 14 6 -0.000000659 0.000000011 -0.000000340 15 6 -0.000000674 0.000000317 0.000000145 16 6 -0.000001254 0.000000942 0.000000238 17 6 -0.000001269 0.000001433 0.000000605 18 6 -0.000000763 0.000001303 0.000000822 19 6 -0.000000294 0.000001016 0.000000560 20 6 -0.000000240 0.000000400 0.000000289 21 6 -0.000000044 -0.000000116 -0.000000110 22 6 0.000000017 -0.000000152 -0.000000050 23 6 -0.000000015 -0.000000247 -0.000000234 24 6 0.000000636 -0.000000222 0.000000001 25 6 0.000001218 -0.000000321 0.000000248 26 6 0.000001225 -0.000000405 0.000000114 27 6 0.000001807 -0.000000634 0.000000318 28 6 0.000002425 -0.000000471 0.000000544 29 6 0.000002454 -0.000000235 0.000000581 30 6 0.000001853 -0.000000321 0.000000467 31 6 0.000002907 -0.000000357 0.000001158 32 1 -0.000001851 -0.000000080 -0.000000826 33 1 -0.000002096 -0.000000393 -0.000001185 34 1 -0.000001686 0.000000940 0.000000077 35 1 -0.000000747 0.000001735 0.000001144 36 1 0.000000412 -0.000000128 0.000000058 37 1 -0.000000163 -0.000000268 -0.000000311 38 1 0.000000739 -0.000000424 -0.000000037 39 1 0.000001772 -0.000000537 0.000000325 40 1 0.000002878 -0.000000281 0.000000947 41 1 0.000001842 -0.000000216 0.000000594 42 1 -0.000000226 -0.000000698 -0.000000672 43 1 -0.000000751 -0.000000890 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000041 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= 6.82D-12 DEPred=-3.02D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00134 0.00388 0.00508 0.00623 0.00996 Eigenvalues --- 0.01177 0.01267 0.01496 0.01632 0.01844 Eigenvalues --- 0.01868 0.01889 0.02004 0.02095 0.02113 Eigenvalues --- 0.02126 0.02158 0.02179 0.02185 0.02199 Eigenvalues --- 0.02231 0.02241 0.02255 0.02265 0.02294 Eigenvalues --- 0.02385 0.02462 0.02481 0.02506 0.02577 Eigenvalues --- 0.02655 0.03609 0.04676 0.05282 0.05549 Eigenvalues --- 0.05751 0.06161 0.06440 0.07452 0.07558 Eigenvalues --- 0.07924 0.08236 0.09222 0.12020 0.12875 Eigenvalues --- 0.14861 0.15540 0.15758 0.15922 0.15984 Eigenvalues --- 0.16006 0.16008 0.16020 0.16037 0.16123 Eigenvalues --- 0.16157 0.16655 0.19893 0.22002 0.22103 Eigenvalues --- 0.22742 0.23016 0.23168 0.23690 0.23720 Eigenvalues --- 0.23957 0.24299 0.24729 0.24859 0.24987 Eigenvalues --- 0.25124 0.25516 0.25849 0.26250 0.26749 Eigenvalues --- 0.28410 0.29763 0.33345 0.33732 0.34830 Eigenvalues --- 0.34896 0.35453 0.35472 0.35806 0.35859 Eigenvalues --- 0.35880 0.35915 0.35956 0.36119 0.36310 Eigenvalues --- 0.36405 0.36463 0.36758 0.38230 0.40783 Eigenvalues --- 0.41352 0.41549 0.42119 0.42645 0.42979 Eigenvalues --- 0.44058 0.45155 0.45572 0.46255 0.46589 Eigenvalues --- 0.46827 0.47172 0.47493 0.47880 0.49834 Eigenvalues --- 0.50615 0.52187 0.52517 0.52583 0.53291 Eigenvalues --- 0.53802 0.54772 0.55721 0.56986 0.57116 Eigenvalues --- 0.60652 0.66024 1.28784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.83580379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33669073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99564 0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00792 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00763 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06790 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 0.00000 0.00000 1.02626 D45 0.09512 -0.00000 0.00000 -0.00001 -0.00001 0.09511 D46 -3.03039 -0.00000 0.00000 -0.00001 -0.00001 -3.03040 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96296 D48 1.19473 -0.00000 0.00000 -0.00001 -0.00001 1.19472 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22628 D50 -0.89922 -0.00000 0.00000 -0.00001 -0.00001 -0.89923 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13723 D57 -3.00633 -0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99097 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04108 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00001 0.00001 0.09124 D72 -3.10885 -0.00000 0.00000 0.00001 0.00001 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00001 -0.00001 0.00092 D79 -3.08055 -0.00000 0.00000 -0.00009 -0.00009 -3.08064 D80 0.06186 -0.00000 0.00000 -0.00008 -0.00008 0.06178 D81 0.07224 -0.00000 0.00000 -0.00009 -0.00009 0.07215 D82 -3.06854 -0.00000 0.00000 -0.00009 -0.00009 -3.06862 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.352213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234413 5.337687 7.762976 2 9 0 -0.207814 7.359409 1.446888 3 9 0 3.021729 10.099793 4.842640 4 8 0 2.778027 5.894571 5.090838 5 1 0 1.833393 5.707133 5.031712 6 7 0 4.858086 6.236929 1.509913 7 7 0 4.811927 8.239457 2.552723 8 7 0 4.709565 7.232508 3.448176 9 7 0 1.913375 7.710854 8.767357 10 7 0 -0.152277 9.184183 15.913775 11 6 0 4.902484 7.589936 1.410650 12 6 0 4.726659 6.050776 2.807204 13 6 0 4.458352 7.509271 4.837481 14 6 0 2.967669 7.287506 5.177278 15 6 0 2.070906 8.054726 4.158671 16 6 0 1.280507 7.344762 3.255847 17 6 0 0.549324 8.051902 2.318932 18 6 0 0.526625 9.444713 2.298565 19 6 0 1.345451 10.136863 3.167235 20 6 0 2.114402 9.440411 4.052147 21 6 0 2.615274 7.815126 6.503892 22 6 0 2.246388 7.099553 7.624133 23 6 0 1.783863 5.497918 9.376053 24 6 0 1.659232 6.840549 9.749082 25 6 0 1.273359 7.321748 11.081135 26 6 0 1.071394 6.440552 12.146398 27 6 0 0.704583 6.915504 13.391551 28 6 0 0.535417 8.288956 13.586154 29 6 0 0.737220 9.179113 12.527215 30 6 0 1.103458 8.694042 11.286671 31 6 0 0.155946 8.783335 14.871017 32 1 0 5.010924 8.109766 0.473415 33 1 0 4.644250 5.110484 3.323689 34 1 0 1.264722 6.266206 3.222216 35 1 0 -0.175321 9.935719 1.632024 36 1 0 2.629796 8.888798 6.625503 37 1 0 1.621477 4.624659 9.985581 38 1 0 1.203287 5.376434 12.014731 39 1 0 0.550069 6.231376 14.212685 40 1 0 0.605667 10.239838 12.682351 41 1 0 1.261224 9.371735 10.461077 42 1 0 4.739390 8.538956 5.022754 43 1 0 5.050580 6.842244 5.460663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067164 0.000000 3 F 5.641444 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785159 4.443817 4.554488 0.964864 0.000000 6 N 6.840548 5.189150 5.422269 4.155344 4.672528 7 N 6.496967 5.214897 3.450997 4.009647 4.629224 8 N 5.322990 5.310543 3.607582 2.866924 3.620320 9 N 2.596877 7.629694 4.726402 4.190859 4.239852 10 N 9.323484 14.581622 11.553470 11.685212 11.595347 11 C 7.248674 5.115623 4.649213 4.575081 5.106501 12 C 5.592804 5.283181 4.841934 3.006086 3.665721 13 C 4.268513 5.769895 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516642 3.609681 2.356730 2.456670 2.515911 16 C 5.025186 2.342573 3.624909 2.777195 2.478146 17 C 6.312219 1.346576 4.083595 4.159887 3.808668 18 C 7.045850 2.369229 3.623120 5.046694 4.811159 19 C 6.703968 3.617523 2.370289 4.873353 4.830825 20 C 5.533263 4.063327 1.372191 3.753966 3.869868 21 C 2.805005 5.809544 2.853887 2.389925 2.687432 22 C 1.767370 6.651991 4.164048 2.855207 2.971540 23 C 1.682465 8.384724 6.577340 4.416873 4.349659 24 C 2.556178 8.525345 6.045845 4.883217 4.854745 25 C 3.983755 9.747513 7.049336 6.339126 6.286186 26 C 4.667260 10.814813 8.398734 7.279534 7.192865 27 C 6.042412 11.987681 9.412372 8.616456 8.521812 28 C 6.745813 12.197469 9.268760 9.106744 9.029344 29 C 6.300486 11.268454 8.069654 8.381695 8.332995 30 C 4.996059 10.016087 6.868874 7.002111 6.969860 31 C 8.168034 13.504338 10.512570 10.529586 10.444558 32 H 8.278354 5.361521 5.196849 5.586906 6.053711 33 H 5.056303 5.667678 5.461959 2.687080 3.342790 34 H 4.735076 2.552498 4.517659 2.433095 1.977428 35 H 8.033511 2.583158 4.533884 6.084122 5.785651 36 H 3.749742 6.099928 2.190598 3.367873 3.646563 37 H 2.413312 9.150653 7.641181 5.187369 5.075183 38 H 4.375174 10.844478 8.778140 7.119590 7.019185 39 H 6.725656 12.837929 10.434151 9.396027 9.285043 40 H 7.133313 11.627307 8.204757 9.012856 8.976916 41 H 4.949787 9.352173 5.932645 6.575015 6.575310 42 H 4.902229 6.217152 2.327877 3.293076 4.057600 43 H 3.936386 6.635402 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969584 6.877696 6.028365 0.000000 10 N 15.532588 14.284731 13.521749 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317152 2.205075 1.344480 6.796605 14.331938 13 C 3.584878 2.424522 1.438706 4.686306 12.113939 14 C 4.257576 3.346010 2.454999 3.765558 11.340362 15 C 4.253079 3.182199 2.853659 4.624181 12.016683 16 C 4.132149 3.710227 3.436281 5.559792 12.870877 17 C 4.744900 4.273128 4.387961 6.599934 13.659943 18 C 5.447331 4.458817 4.869543 6.839197 13.634615 19 C 5.504072 3.999279 4.453254 6.129390 12.869541 20 C 4.924738 3.311677 3.460417 5.026429 12.078978 21 C 5.697433 4.540604 3.750054 2.372089 9.903512 22 C 6.704385 5.796600 4.850107 1.338487 8.877919 23 C 8.477804 7.952549 6.834345 2.298776 7.751064 24 C 8.858946 7.980226 7.011389 1.336340 6.839417 25 C 10.277908 9.278872 8.371233 2.431993 5.371733 26 C 11.292268 10.453050 9.461636 3.706821 4.818507 27 C 12.604974 11.666333 10.724322 4.845300 3.498961 28 C 12.989684 11.833326 11.014455 5.045174 2.586923 29 C 12.125136 10.815576 10.099393 4.204243 3.501431 30 C 10.757306 9.499539 8.751120 2.823042 4.819461 31 C 14.391436 13.180074 12.394427 6.441541 1.158889 32 H 2.145974 2.092831 3.116023 8.862472 16.316180 33 H 2.145784 3.226914 2.126676 6.622169 14.075225 34 H 3.980592 4.113952 3.584932 5.766831 13.099547 35 H 6.247491 5.347675 5.870934 7.760519 14.301530 36 H 6.177941 4.665928 4.142964 2.547223 9.700472 37 H 9.214771 8.859634 7.686015 3.330747 7.686283 38 H 11.155681 10.523725 9.440597 4.061919 5.615964 39 H 13.413406 12.575792 11.583537 5.805089 3.479377 40 H 12.606733 11.149149 10.543055 4.840769 3.482956 41 H 10.143361 8.742517 8.102354 2.460186 5.636051 42 H 4.201603 2.489180 2.046214 4.763839 11.956548 43 H 4.001486 3.235008 2.078149 4.640125 11.908902 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456433 2.514204 0.000000 14 C 4.245286 3.200125 1.544920 0.000000 15 C 3.973095 3.591003 2.541299 1.558964 0.000000 16 C 4.072294 3.708321 3.553495 2.557672 1.394227 17 C 4.470839 4.657580 4.681671 3.821366 2.387438 18 C 4.834950 5.423819 5.064634 4.347324 2.788703 19 C 4.714331 5.315854 4.402740 3.845868 2.417545 20 C 4.263234 4.456836 3.136902 2.574681 1.390453 21 C 5.587769 4.608295 2.503479 1.470534 2.419464 22 C 6.775152 5.518558 3.581352 2.557865 3.598969 23 C 8.806247 7.219105 5.638889 4.715267 5.817279 24 C 8.978291 7.630368 5.692634 4.776313 5.735538 25 C 10.332509 9.055307 7.011601 6.142262 7.006699 26 C 11.456640 10.036604 8.126125 7.271989 8.210260 27 C 12.712955 11.355759 9.360313 8.528436 9.402698 28 C 12.953872 11.779717 9.619595 8.810673 9.554582 29 C 11.977183 10.962697 8.704435 7.910414 8.548420 30 C 10.638958 9.592487 7.365531 6.540513 7.221708 31 C 14.322546 13.186883 10.991169 10.203523 10.906526 32 H 1.077216 3.125191 4.439708 5.193971 4.714642 33 H 3.142305 1.075963 2.842588 3.314535 3.998482 34 H 4.274032 3.493373 3.788610 2.786638 2.173864 35 H 5.597840 6.364215 6.134617 5.427729 3.868800 36 H 5.834968 5.199098 2.905811 2.185326 2.663324 37 H 9.648177 7.950161 6.547655 5.658866 6.776447 38 H 11.446841 9.881672 8.164396 7.315464 8.345279 39 H 13.589750 12.147490 10.237292 9.412693 10.330574 40 H 12.350541 11.491273 9.156482 8.403656 8.920469 41 H 9.916845 9.034367 6.731659 5.930809 6.489254 42 H 3.738253 3.331646 1.083309 2.174626 2.846388 43 H 4.121114 2.787865 1.088125 2.148740 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794262 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542971 4.673126 4.970190 4.258662 2.983870 22 C 4.480510 5.650854 6.067869 5.468170 4.272718 23 C 6.412575 7.605911 8.200530 7.762825 6.632985 24 C 6.523784 7.609625 7.973373 7.367826 6.278657 25 C 7.825324 8.822332 9.066318 8.399993 7.389368 26 C 8.938860 9.972366 10.310266 9.714072 8.695052 27 C 10.161124 11.131864 11.379056 10.738925 9.776872 28 C 10.400092 11.269724 11.346609 10.612483 9.732232 29 C 9.466692 10.272047 10.234265 9.428492 8.590209 30 C 8.145307 9.007760 9.037826 8.250184 7.342848 31 C 11.757819 12.579530 12.595293 11.841684 11.014321 32 H 4.716266 4.828577 5.022170 4.980108 4.792471 33 H 4.038733 5.141002 6.065581 6.014237 5.067450 34 H 1.079196 2.125189 3.391288 3.871890 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855442 4.843012 3.894462 2.681804 37 H 7.266673 8.465992 9.139029 8.772140 7.657681 38 H 8.977657 10.079400 10.555220 10.047890 8.986033 39 H 11.037457 12.032276 12.339869 11.742548 10.769475 40 H 9.884121 10.592011 10.414485 9.544387 8.797488 41 H 7.484940 8.279087 8.195826 7.334347 6.465835 42 H 4.063487 5.010442 5.097941 4.185103 2.940283 43 H 4.396270 5.620948 6.102285 5.462812 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009233 4.718662 3.011806 2.500535 1.397170 27 C 7.204159 5.972784 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203216 4.252525 2.784811 29 C 6.455072 5.535555 4.957467 3.746600 2.414207 30 C 5.092450 4.154861 3.785316 2.471538 1.397963 31 C 8.774651 7.728027 6.605960 5.680538 4.212845 32 H 6.495584 7.732785 9.823067 9.943980 11.274488 33 H 4.641716 5.310363 6.705448 7.293088 8.742457 34 H 3.872020 4.586394 6.223302 6.563953 7.929492 35 H 6.001619 7.057895 9.137969 8.878755 9.910459 36 H 1.080635 2.084625 4.447381 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228795 2.931845 38 H 6.189529 4.830585 2.704523 2.735815 2.158879 39 H 8.136266 6.858590 5.045118 4.639514 3.393917 40 H 6.934775 6.175672 5.899623 4.611858 3.394843 41 H 4.462711 3.765848 4.056708 2.659370 2.141743 42 H 2.688786 3.879962 6.077356 5.891530 7.085121 43 H 2.822329 3.551099 5.273418 5.467337 6.788742 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397448 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447025 3.708543 32 H 12.432406 13.669275 13.856631 12.833633 11.512436 33 H 9.611169 10.960881 11.502321 10.794606 9.422748 34 H 8.927978 10.205426 10.584641 9.764542 8.423528 35 H 11.150002 12.173020 12.087936 10.959488 9.817802 36 H 6.237211 7.306144 7.293620 6.204540 4.908576 37 H 2.875619 4.205865 5.250784 5.290073 4.303610 38 H 1.080314 2.124400 3.376123 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282741 9.431438 9.542940 8.529015 7.244357 43 H 7.790656 9.043895 9.407618 8.602452 7.276764 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921900 4.153819 0.000000 34 H 11.969122 4.998865 3.573122 0.000000 35 H 13.293181 5.619040 7.026585 4.250619 0.000000 36 H 8.609272 6.642654 5.407001 4.508190 5.822333 37 H 6.581023 10.682492 7.331711 6.968863 10.060704 38 H 4.567524 12.456773 9.351212 8.837634 11.423145 39 H 2.664814 14.566919 11.687128 11.013734 13.134740 40 H 2.667191 13.153008 11.410740 10.281939 11.082065 41 H 4.584259 10.742728 8.974711 7.876892 8.962919 42 H 10.865356 4.577600 3.827570 4.525555 6.132078 43 H 10.783323 5.145953 2.780424 4.435672 7.179005 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589037 2.203973 0.000000 39 H 8.303763 4.647350 2.447166 0.000000 40 H 6.527466 6.311472 4.945257 4.291012 0.000000 41 H 4.100956 4.784413 4.287147 4.943902 2.473341 42 H 2.672374 7.047890 8.449456 10.360027 8.868489 43 H 3.377193 6.095188 7.739901 9.860307 9.135298 41 42 43 41 H 0.000000 42 H 6.508956 0.000000 43 H 6.764738 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): 0.3355172 0.0584718 0.0557015 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6069743305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5717682277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000080 -0.000045 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2695 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 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 -0.000000666 -0.000000167 -0.000000319 2 9 -0.000001815 0.000001780 0.000000686 3 9 0.000000315 -0.000000035 0.000000129 4 8 -0.000001236 -0.000000122 -0.000000503 5 1 -0.000001324 0.000000450 -0.000000171 6 7 -0.000002169 -0.000000154 -0.000001160 7 7 -0.000001060 -0.000000425 -0.000000776 8 7 -0.000001332 -0.000000571 -0.000000919 9 7 0.000000704 -0.000000180 -0.000000014 10 7 0.000003507 -0.000000512 0.000001043 11 6 -0.000001809 -0.000000053 -0.000000956 12 6 -0.000001908 -0.000000289 -0.000000877 13 6 -0.000000731 -0.000000601 -0.000000621 14 6 -0.000000805 0.000000193 -0.000000205 15 6 -0.000000580 0.000000390 0.000000098 16 6 -0.000001269 0.000000978 0.000000154 17 6 -0.000001320 0.000001374 0.000000600 18 6 -0.000000750 0.000001368 0.000000826 19 6 -0.000000159 0.000000829 0.000000729 20 6 -0.000000174 0.000000551 0.000000257 21 6 0.000000001 -0.000000233 -0.000000243 22 6 0.000000094 -0.000000072 -0.000000035 23 6 0.000000041 -0.000000286 -0.000000356 24 6 0.000000524 -0.000000257 0.000000213 25 6 0.000001235 -0.000000264 0.000000227 26 6 0.000001227 -0.000000434 0.000000157 27 6 0.000001788 -0.000000269 0.000000451 28 6 0.000002436 -0.000000473 0.000000614 29 6 0.000002355 -0.000000374 0.000000847 30 6 0.000001816 -0.000000312 0.000000517 31 6 0.000003000 -0.000000565 0.000000605 32 1 -0.000001840 -0.000000093 -0.000000850 33 1 -0.000002136 -0.000000395 -0.000001163 34 1 -0.000001697 0.000000932 0.000000138 35 1 -0.000000795 0.000001751 0.000001102 36 1 0.000000384 -0.000000103 0.000000084 37 1 -0.000000187 -0.000000298 -0.000000275 38 1 0.000000796 -0.000000459 -0.000000055 39 1 0.000001820 -0.000000530 0.000000273 40 1 0.000002863 -0.000000342 0.000000897 41 1 0.000001805 -0.000000198 0.000000556 42 1 -0.000000235 -0.000000658 -0.000000661 43 1 -0.000000716 -0.000000872 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003507 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000044 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 DE= -8.64D-12 DEPred=-2.35D-11 R= 3.67D-01 Trust test= 3.67D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00347 0.00538 0.00643 0.01043 Eigenvalues --- 0.01197 0.01269 0.01491 0.01638 0.01845 Eigenvalues --- 0.01880 0.01895 0.02018 0.02101 0.02113 Eigenvalues --- 0.02126 0.02159 0.02183 0.02189 0.02202 Eigenvalues --- 0.02231 0.02238 0.02255 0.02266 0.02295 Eigenvalues --- 0.02377 0.02455 0.02482 0.02506 0.02563 Eigenvalues --- 0.02660 0.03600 0.04699 0.05307 0.05535 Eigenvalues --- 0.05964 0.06162 0.06478 0.07398 0.07544 Eigenvalues --- 0.07920 0.08239 0.09244 0.12018 0.12880 Eigenvalues --- 0.14712 0.15501 0.15848 0.15927 0.15984 Eigenvalues --- 0.16006 0.16007 0.16020 0.16036 0.16125 Eigenvalues --- 0.16173 0.16642 0.19834 0.21975 0.22031 Eigenvalues --- 0.22882 0.23012 0.23217 0.23688 0.23718 Eigenvalues --- 0.23956 0.24264 0.24755 0.24866 0.24989 Eigenvalues --- 0.25116 0.25490 0.25849 0.26256 0.26782 Eigenvalues --- 0.28400 0.29765 0.33329 0.33782 0.34869 Eigenvalues --- 0.34912 0.35463 0.35482 0.35807 0.35868 Eigenvalues --- 0.35882 0.35918 0.35955 0.36113 0.36310 Eigenvalues --- 0.36411 0.36458 0.36845 0.38623 0.40816 Eigenvalues --- 0.41349 0.41511 0.42094 0.42664 0.42979 Eigenvalues --- 0.44114 0.45219 0.45555 0.46255 0.46550 Eigenvalues --- 0.46809 0.47166 0.47492 0.47864 0.49831 Eigenvalues --- 0.50620 0.52165 0.52557 0.52582 0.53348 Eigenvalues --- 0.53842 0.54807 0.55786 0.56945 0.57198 Eigenvalues --- 0.60798 0.66817 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.64731126D-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: 0.55219 0.44781 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 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 -0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 0.00000 2.52937 R14 2.52532 0.00000 -0.00000 0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 -0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 -0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 -0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 -0.00000 0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.500300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234397 5.337686 7.762974 2 9 0 -0.207803 7.359428 1.446867 3 9 0 3.021733 10.099792 4.842643 4 8 0 2.778008 5.894571 5.090835 5 1 0 1.833373 5.707138 5.031708 6 7 0 4.858090 6.236922 1.509920 7 7 0 4.811938 8.239448 2.552732 8 7 0 4.709561 7.232499 3.448183 9 7 0 1.913368 7.710855 8.767357 10 7 0 -0.152260 9.184180 15.913783 11 6 0 4.902499 7.589928 1.410659 12 6 0 4.726651 6.050768 2.807210 13 6 0 4.458343 7.509262 4.837488 14 6 0 2.967657 7.287506 5.177277 15 6 0 2.070904 8.054731 4.158665 16 6 0 1.280507 7.344771 3.255836 17 6 0 0.549333 8.051916 2.318917 18 6 0 0.526641 9.444727 2.298551 19 6 0 1.345465 10.136872 3.167226 20 6 0 2.114408 9.440415 4.052142 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246376 7.099553 7.624132 23 6 0 1.783853 5.497918 9.376053 24 6 0 1.659227 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071439 6.440554 12.146411 27 6 0 0.704632 6.915505 13.391565 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737182 9.179109 12.527209 30 6 0 1.103416 8.694038 11.286663 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010950 8.109759 0.473425 33 1 0 4.644230 5.110476 3.323693 34 1 0 1.264716 6.266215 3.222205 35 1 0 -0.175297 9.935738 1.632006 36 1 0 2.629784 8.888798 6.625502 37 1 0 1.621464 4.624660 9.985581 38 1 0 1.203368 5.376440 12.014751 39 1 0 0.550154 6.231380 14.212708 40 1 0 0.605597 10.239830 12.682338 41 1 0 1.261147 9.371729 10.461061 42 1 0 4.739385 8.538945 5.022762 43 1 0 5.050565 6.842232 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067177 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785162 4.443821 4.554488 0.964864 0.000000 6 N 6.840546 5.189148 5.422271 4.155346 4.672534 7 N 6.496965 5.214899 3.451001 4.009649 4.629230 8 N 5.322985 5.310541 3.607583 2.866924 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239853 10 N 9.323483 14.581648 11.553472 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592800 5.283176 4.841935 3.006086 3.665724 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312230 1.346576 4.083595 4.159888 3.808672 18 C 7.045860 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164047 2.855207 2.971540 23 C 1.682465 8.384742 6.577339 4.416873 4.349661 24 C 2.556178 8.525363 6.045844 4.883217 4.854747 25 C 3.983755 9.747533 7.049336 6.339126 6.286188 26 C 4.667259 10.814852 8.398731 7.279534 7.192874 27 C 6.042412 11.987720 9.412370 8.616456 8.521820 28 C 6.745812 12.197492 9.268761 9.106743 9.029345 29 C 6.300485 11.268461 8.069658 8.381695 8.332991 30 C 4.996059 10.016091 6.868878 7.002111 6.969854 31 C 8.168033 13.504363 10.512571 10.529586 10.444559 32 H 8.278354 5.361526 5.196853 5.586910 6.053720 33 H 5.056297 5.667670 5.461958 2.687077 3.342789 34 H 4.735085 2.552499 4.517659 2.433095 1.977433 35 H 8.033522 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150672 7.641180 5.187369 5.075186 38 H 4.375173 10.844530 8.778134 7.119590 7.019199 39 H 6.725655 12.837979 10.434148 9.396028 9.285055 40 H 7.133313 11.627302 8.204763 9.012855 8.976907 41 H 4.949787 9.352158 5.932652 6.575015 6.575298 42 H 4.902222 6.217150 2.327878 3.293076 4.057600 43 H 3.936375 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132148 3.710230 3.436279 5.559802 12.870892 17 C 4.744899 4.273130 4.387959 6.599946 13.659964 18 C 5.447330 4.458820 4.869541 6.839209 13.634638 19 C 5.504072 3.999282 4.453253 6.129399 12.869557 20 C 4.924739 3.311680 3.460416 5.026434 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796599 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839417 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292260 10.453039 9.461621 3.706820 4.818507 27 C 12.604967 11.666323 10.724309 4.845299 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125139 10.815580 10.099396 4.204244 3.501431 30 C 10.757310 9.499544 8.751123 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075218 34 H 3.980592 4.113955 3.584930 5.766840 13.099560 35 H 6.247490 5.347677 5.870932 7.760533 14.301557 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686009 3.330747 7.686280 38 H 11.155667 10.523707 9.440574 4.061916 5.615964 39 H 13.413396 12.575778 11.583519 5.805088 3.479377 40 H 12.606740 11.149159 10.543063 4.840771 3.482956 41 H 10.143369 8.742530 8.102365 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640116 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553494 2.557672 1.394227 17 C 4.470841 4.657576 4.681669 3.821365 2.387438 18 C 4.834952 5.423816 5.064633 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219100 5.638881 4.715266 5.817286 24 C 8.978289 7.630363 5.692626 4.776313 5.735545 25 C 10.332508 9.055302 7.011593 6.142262 7.006708 26 C 11.456633 10.036592 8.126107 7.271987 8.210272 27 C 12.712948 11.355747 9.360296 8.528435 9.402711 28 C 12.953871 11.779712 9.619587 8.810673 9.554590 29 C 11.977188 10.962698 8.704437 7.910416 8.548424 30 C 10.638963 9.592489 7.365534 6.540514 7.221710 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597842 6.364212 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648175 7.950156 6.547647 5.658867 6.776454 38 H 11.446828 9.881653 8.164368 7.315459 8.345295 39 H 13.589740 12.147475 10.237269 9.412691 10.330589 40 H 12.350550 11.491279 9.156491 8.403659 8.920470 41 H 9.916856 9.034375 6.731673 5.930812 6.489251 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983872 22 C 4.480518 5.650863 6.067878 5.468176 4.272722 23 C 6.412588 7.605926 8.200544 7.762834 6.632991 24 C 6.523796 7.609640 7.973388 7.367836 6.278663 25 C 7.825338 8.822349 9.066336 8.400006 7.389376 26 C 8.938884 9.972398 10.310296 9.714093 8.695063 27 C 10.161148 11.131895 11.379087 10.738947 9.776884 28 C 10.400106 11.269744 11.346629 10.612498 9.732241 29 C 9.466697 10.272053 10.234272 9.428499 8.590214 30 C 8.145310 9.007763 9.037830 8.250189 7.342852 31 C 11.757834 12.579551 12.595314 11.841700 11.014331 32 H 4.716271 4.828583 5.022176 4.980113 4.792475 33 H 4.038726 5.140995 6.065575 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266686 8.466007 9.139044 8.772150 7.657688 38 H 8.977688 10.079441 10.555259 10.047915 8.986046 39 H 11.037487 12.032316 12.339907 11.742575 10.769489 40 H 9.884119 10.592007 10.414483 9.544388 8.797491 41 H 7.484932 8.279075 8.195816 7.334342 6.465834 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011806 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785315 2.471538 1.397963 31 C 8.774652 7.728027 6.605959 5.680538 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586400 6.223313 6.563964 7.929504 35 H 6.001623 7.057905 9.137986 8.878773 9.910480 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228795 2.931844 38 H 6.189525 4.830582 2.704524 2.735814 2.158879 39 H 8.136264 6.858588 5.045118 4.639514 3.393917 40 H 6.934778 6.175674 5.899622 4.611858 3.394842 41 H 4.462716 3.765850 4.056707 2.659370 2.141743 42 H 2.688784 3.879957 6.077348 5.891522 7.085112 43 H 2.822327 3.551091 5.273404 5.467325 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432400 13.669271 13.856631 12.833639 11.512442 33 H 9.611155 10.960868 11.502314 10.794605 9.422748 34 H 8.928001 10.205448 10.584653 9.764545 8.423528 35 H 11.150039 12.173057 12.087961 10.959496 9.817807 36 H 6.237208 7.306141 7.293620 6.204543 4.908579 37 H 2.875619 4.205863 5.250781 5.290069 4.303607 38 H 1.080314 2.124400 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282719 9.431419 9.542932 8.529018 7.244362 43 H 7.790628 9.043869 9.407605 8.602453 7.276767 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998871 3.573114 0.000000 35 H 13.293208 5.619045 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581020 10.682492 7.331704 6.968875 10.060721 38 H 4.567524 12.456762 9.351191 8.837666 11.423192 39 H 2.664813 14.566911 11.687110 11.013763 13.134787 40 H 2.667191 13.153018 11.410744 10.281934 11.082062 41 H 4.584259 10.742740 8.974717 7.876882 8.962907 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783309 5.145952 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589031 2.203976 0.000000 39 H 8.303760 4.647350 2.447167 0.000000 40 H 6.527471 6.311468 4.945257 4.291012 0.000000 41 H 4.100963 4.784410 4.287147 4.943902 2.473341 42 H 2.672376 7.047882 8.449424 10.360001 8.868501 43 H 3.377194 6.095175 7.739860 9.860273 9.135309 41 42 43 41 H 0.000000 42 H 6.508975 0.000000 43 H 6.764756 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066314997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714254003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3151 3031. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1932 1816. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 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 -0.000000592 -0.000000221 -0.000000415 2 9 -0.000001817 0.000001809 0.000000746 3 9 0.000000283 -0.000000051 0.000000078 4 8 -0.000001187 0.000000034 -0.000000468 5 1 -0.000001375 0.000000435 -0.000000190 6 7 -0.000002250 -0.000000165 -0.000001033 7 7 -0.000001144 -0.000000305 -0.000000745 8 7 -0.000001243 -0.000000449 -0.000000841 9 7 0.000000590 -0.000000090 0.000000257 10 7 0.000003480 -0.000000526 0.000001001 11 6 -0.000001753 -0.000000228 -0.000000885 12 6 -0.000001904 -0.000000347 -0.000001119 13 6 -0.000000679 -0.000000563 -0.000000782 14 6 -0.000000581 -0.000000127 -0.000000474 15 6 -0.000000712 0.000000626 0.000000113 16 6 -0.000001298 0.000000824 0.000000224 17 6 -0.000001301 0.000001379 0.000000529 18 6 -0.000000604 0.000001708 0.000000961 19 6 -0.000000195 0.000000252 0.000000700 20 6 -0.000000287 0.000000837 0.000000190 21 6 0.000000002 -0.000000038 -0.000000213 22 6 -0.000000004 -0.000000290 -0.000000015 23 6 -0.000000046 -0.000000177 -0.000000133 24 6 0.000000608 -0.000000383 0.000000075 25 6 0.000001233 -0.000000328 0.000000216 26 6 0.000001225 -0.000000395 0.000000123 27 6 0.000001805 -0.000000534 0.000000337 28 6 0.000002397 -0.000000425 0.000000637 29 6 0.000002424 -0.000000293 0.000000663 30 6 0.000001837 -0.000000318 0.000000504 31 6 0.000002990 -0.000000468 0.000000874 32 1 -0.000001851 -0.000000081 -0.000000817 33 1 -0.000002103 -0.000000396 -0.000001177 34 1 -0.000001685 0.000000921 0.000000077 35 1 -0.000000768 0.000001708 0.000001136 36 1 0.000000411 -0.000000026 0.000000069 37 1 -0.000000170 -0.000000261 -0.000000318 38 1 0.000000760 -0.000000426 -0.000000039 39 1 0.000001789 -0.000000536 0.000000312 40 1 0.000002871 -0.000000298 0.000000929 41 1 0.000001828 -0.000000205 0.000000575 42 1 -0.000000241 -0.000000673 -0.000000656 43 1 -0.000000746 -0.000000907 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003480 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000054 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 DE= -3.09D-11 DEPred=-1.50D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00121 0.00387 0.00522 0.00620 0.01005 Eigenvalues --- 0.01182 0.01262 0.01501 0.01634 0.01844 Eigenvalues --- 0.01883 0.01895 0.02010 0.02096 0.02113 Eigenvalues --- 0.02126 0.02165 0.02182 0.02185 0.02204 Eigenvalues --- 0.02231 0.02242 0.02255 0.02266 0.02294 Eigenvalues --- 0.02384 0.02466 0.02482 0.02506 0.02598 Eigenvalues --- 0.02658 0.03606 0.04665 0.05278 0.05541 Eigenvalues --- 0.05740 0.06164 0.06462 0.07415 0.07573 Eigenvalues --- 0.07918 0.08237 0.09220 0.12002 0.12887 Eigenvalues --- 0.14806 0.15528 0.15839 0.15919 0.15985 Eigenvalues --- 0.16007 0.16008 0.16021 0.16041 0.16114 Eigenvalues --- 0.16147 0.16678 0.19852 0.22007 0.22176 Eigenvalues --- 0.22770 0.23011 0.23118 0.23694 0.23725 Eigenvalues --- 0.23965 0.24298 0.24732 0.24866 0.24989 Eigenvalues --- 0.25120 0.25490 0.25850 0.26254 0.26752 Eigenvalues --- 0.28400 0.29788 0.33344 0.33749 0.34839 Eigenvalues --- 0.34915 0.35435 0.35463 0.35809 0.35859 Eigenvalues --- 0.35880 0.35920 0.35956 0.36125 0.36318 Eigenvalues --- 0.36413 0.36458 0.36883 0.38402 0.40839 Eigenvalues --- 0.41422 0.41679 0.42029 0.42664 0.42984 Eigenvalues --- 0.43897 0.45203 0.45624 0.46267 0.46573 Eigenvalues --- 0.46824 0.47172 0.47509 0.47861 0.49862 Eigenvalues --- 0.50605 0.52203 0.52486 0.52604 0.53380 Eigenvalues --- 0.53707 0.54739 0.55642 0.56923 0.57125 Eigenvalues --- 0.60774 0.66483 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.18082244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21297286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60691 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14250 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08272 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13513 -0.00000 0.00000 0.00000 0.00000 3.13513 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30058 D8 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 0.00000 0.00000 -0.00000 -0.00000 -0.35489 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44713 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 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0.00000 -0.00001 -0.00001 0.09511 D46 -3.03039 0.00000 0.00000 -0.00000 -0.00000 -3.03040 D47 -1.96295 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19472 D49 2.22629 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05982 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 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D82 -3.06859 -0.00000 0.00000 -0.00003 -0.00003 -3.06861 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 -0.00000 -0.00000 0.00845 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13396 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.109144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234411 5.337686 7.762976 2 9 0 -0.207814 7.359414 1.446885 3 9 0 3.021733 10.099793 4.842639 4 8 0 2.778024 5.894570 5.090837 5 1 0 1.833389 5.707134 5.031713 6 7 0 4.858087 6.236929 1.509913 7 7 0 4.811930 8.239455 2.552725 8 7 0 4.709564 7.232506 3.448176 9 7 0 1.913375 7.710854 8.767357 10 7 0 -0.152276 9.184183 15.913775 11 6 0 4.902488 7.589935 1.410652 12 6 0 4.726656 6.050775 2.807204 13 6 0 4.458351 7.509268 4.837482 14 6 0 2.967667 7.287506 5.177277 15 6 0 2.070906 8.054727 4.158670 16 6 0 1.280506 7.344764 3.255846 17 6 0 0.549324 8.051906 2.318930 18 6 0 0.526628 9.444717 2.298563 19 6 0 1.345455 10.136864 3.167233 20 6 0 2.114405 9.440412 4.052145 21 6 0 2.615272 7.815125 6.503892 22 6 0 2.246387 7.099553 7.624133 23 6 0 1.783862 5.497918 9.376054 24 6 0 1.659232 6.840549 9.749082 25 6 0 1.273359 7.321748 11.081135 26 6 0 1.071405 6.440552 12.146401 27 6 0 0.704593 6.915505 13.391554 28 6 0 0.535417 8.288956 13.586155 29 6 0 0.737211 9.179112 12.527213 30 6 0 1.103448 8.694041 11.286669 31 6 0 0.155946 8.783335 14.871018 32 1 0 5.010930 8.109766 0.473417 33 1 0 4.644244 5.110482 3.323688 34 1 0 1.264719 6.266208 3.222216 35 1 0 -0.175317 9.935724 1.632022 36 1 0 2.629794 8.888798 6.625503 37 1 0 1.621474 4.624659 9.985581 38 1 0 1.203306 5.376435 12.014736 39 1 0 0.550087 6.231377 14.212691 40 1 0 0.605650 10.239837 12.682347 41 1 0 1.261207 9.371733 10.461073 42 1 0 4.739390 8.538952 5.022756 43 1 0 5.050578 6.842241 5.460664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067167 0.000000 3 F 5.641445 5.428701 0.000000 4 O 2.783157 4.933495 4.219584 0.000000 5 H 2.785158 4.443820 4.554489 0.964864 0.000000 6 N 6.840549 5.189152 5.422267 4.155345 4.672532 7 N 6.496968 5.214900 3.450995 4.009648 4.629227 8 N 5.322990 5.310544 3.607580 2.866924 3.620322 9 N 2.596877 7.629696 4.726405 4.190860 4.239850 10 N 9.323484 14.581625 11.553473 11.685213 11.595345 11 C 7.248675 5.115627 4.649211 4.575082 5.106505 12 C 5.592805 5.283181 4.841932 3.006086 3.665723 13 C 4.268512 5.769896 2.962214 2.344128 3.189959 14 C 3.320437 4.899457 2.832643 1.408441 1.950731 15 C 4.516644 3.609682 2.356731 2.456670 2.515912 16 C 5.025189 2.342573 3.624909 2.777195 2.478148 17 C 6.312222 1.346576 4.083596 4.159888 3.808671 18 C 7.045853 2.369229 3.623120 5.046694 4.811161 19 C 6.703969 3.617522 2.370289 4.873352 4.830826 20 C 5.533265 4.063328 1.372191 3.753966 3.869869 21 C 2.805005 5.809544 2.853888 2.389925 2.687430 22 C 1.767370 6.651994 4.164050 2.855208 2.971538 23 C 1.682465 8.384727 6.577342 4.416874 4.349657 24 C 2.556178 8.525348 6.045847 4.883218 4.854743 25 C 3.983755 9.747516 7.049339 6.339126 6.286185 26 C 4.667260 10.814821 8.398736 7.279535 7.192865 27 C 6.042412 11.987688 9.412374 8.616457 8.521812 28 C 6.745813 12.197471 9.268763 9.106744 9.029342 29 C 6.300485 11.268453 8.069657 8.381695 8.332992 30 C 4.996059 10.016086 6.868877 7.002112 6.969856 31 C 8.168034 13.504340 10.512572 10.529586 10.444556 32 H 8.278355 5.361526 5.196846 5.586908 6.053716 33 H 5.056303 5.667676 5.461957 2.687079 3.342791 34 H 4.735078 2.552499 4.517659 2.433095 1.977431 35 H 8.033514 2.583159 4.533884 6.084122 5.785653 36 H 3.749742 6.099927 2.190600 3.367873 3.646562 37 H 2.413312 9.150656 7.641183 5.187370 5.075182 38 H 4.375174 10.844489 8.778141 7.119591 7.019186 39 H 6.725656 12.837938 10.434153 9.396029 9.285044 40 H 7.133313 11.627302 8.204760 9.012856 8.976911 41 H 4.949787 9.352167 5.932649 6.575016 6.575304 42 H 4.902228 6.217153 2.327876 3.293076 4.057600 43 H 3.936384 6.635403 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969585 6.877696 6.028364 0.000000 10 N 15.532588 14.284731 13.521749 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441272 12 C 1.317153 2.205075 1.344480 6.796606 14.331938 13 C 3.584879 2.424522 1.438706 4.686305 12.113938 14 C 4.257577 3.346011 2.454999 3.765558 11.340362 15 C 4.253079 3.182200 2.853658 4.624183 12.016685 16 C 4.132150 3.710229 3.436281 5.559794 12.870879 17 C 4.744901 4.273130 4.387962 6.599937 13.659946 18 C 5.447330 4.458819 4.869543 6.839200 13.634618 19 C 5.504070 3.999278 4.453252 6.129392 12.869543 20 C 4.924737 3.311676 3.460416 5.026431 12.078980 21 C 5.697434 4.540604 3.750054 2.372089 9.903512 22 C 6.704386 5.796600 4.850107 1.338487 8.877918 23 C 8.477805 7.952550 6.834344 2.298776 7.751063 24 C 8.858947 7.980226 7.011389 1.336340 6.839417 25 C 10.277909 9.278872 8.371232 2.431993 5.371733 26 C 11.292268 10.453048 9.461634 3.706820 4.818508 27 C 12.604974 11.666331 10.724320 4.845300 3.498961 28 C 12.989685 11.833326 11.014454 5.045174 2.586923 29 C 12.125138 10.815577 10.099395 4.204243 3.501431 30 C 10.757308 9.499540 8.751121 2.823042 4.819460 31 C 14.391436 13.180074 12.394427 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862473 16.316181 33 H 2.145784 3.226914 2.126675 6.622169 14.075225 34 H 3.980594 4.113955 3.584933 5.766832 13.099547 35 H 6.247492 5.347677 5.870934 7.760521 14.301532 36 H 6.177942 4.665928 4.142964 2.547224 9.700473 37 H 9.214773 8.859635 7.686015 3.330747 7.686282 38 H 11.155680 10.523722 9.440593 4.061918 5.615964 39 H 13.413406 12.575790 11.583535 5.805089 3.479377 40 H 12.606735 11.149151 10.543057 4.840769 3.482956 41 H 10.143363 8.742520 8.102357 2.460186 5.636051 42 H 4.201603 2.489180 2.046214 4.763838 11.956547 43 H 4.001486 3.235008 2.078150 4.640124 11.908901 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245287 3.200125 1.544920 0.000000 15 C 3.973096 3.591002 2.541299 1.558965 0.000000 16 C 4.072296 3.708320 3.553495 2.557673 1.394228 17 C 4.470841 4.657579 4.681671 3.821366 2.387438 18 C 4.834951 5.423818 5.064634 4.347325 2.788703 19 C 4.714330 5.315851 4.402739 3.845867 2.417544 20 C 4.263233 4.456835 3.136901 2.574681 1.390453 21 C 5.587769 4.608295 2.503479 1.470534 2.419465 22 C 6.775153 5.518558 3.581351 2.557865 3.598970 23 C 8.806248 7.219106 5.638888 4.715267 5.817282 24 C 8.978292 7.630368 5.692633 4.776314 5.735540 25 C 10.332510 9.055307 7.011600 6.142263 7.006702 26 C 11.456640 10.036603 8.126122 7.271989 8.210263 27 C 12.712954 11.355758 9.360310 8.528437 9.402702 28 C 12.953873 11.779717 9.619594 8.810673 9.554583 29 C 11.977185 10.962698 8.704437 7.910415 8.548421 30 C 10.638960 9.592488 7.365532 6.540513 7.221708 31 C 14.322546 13.186884 10.991168 10.203523 10.906528 32 H 1.077216 3.125191 4.439708 5.193972 4.714643 33 H 3.142306 1.075963 2.842588 3.314534 3.998480 34 H 4.274036 3.493374 3.788610 2.786637 2.173864 35 H 5.597842 6.364215 6.134618 5.427729 3.868800 36 H 5.834969 5.199098 2.905811 2.185326 2.663324 37 H 9.648178 7.950162 6.547654 5.658867 6.776449 38 H 11.446840 9.881669 8.164390 7.315463 8.345284 39 H 13.589749 12.147489 10.237288 9.412693 10.330577 40 H 12.350543 11.491275 9.156485 8.403657 8.920468 41 H 9.916847 9.034369 6.731662 5.930810 6.489253 42 H 3.738253 3.331646 1.083309 2.174626 2.846388 43 H 4.121114 2.787866 1.088125 2.148741 3.470412 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794260 2.387570 1.379903 0.000000 20 C 2.391907 2.716884 2.365609 1.363598 0.000000 21 C 3.542971 4.673126 4.970191 4.258661 2.983871 22 C 4.480512 5.650856 6.067872 5.468171 4.272720 23 C 6.412578 7.605914 8.200533 7.762827 6.632987 24 C 6.523786 7.609628 7.973376 7.367828 6.278659 25 C 7.825327 8.822335 9.066321 8.399995 7.389370 26 C 8.938865 9.972372 10.310272 9.714077 8.695055 27 C 10.161128 11.131870 11.379062 10.738929 9.776875 28 C 10.400094 11.269727 11.346612 10.612486 9.732235 29 C 9.466692 10.272046 10.234265 9.428493 8.590210 30 C 8.145306 9.007759 9.037825 8.250184 7.342849 31 C 11.757821 12.579533 12.595295 11.841687 11.014323 32 H 4.716270 4.828581 5.022172 4.980108 4.792470 33 H 4.038732 5.141000 6.065578 6.014233 5.067448 34 H 1.079196 2.125190 3.391288 3.871888 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855441 4.843012 3.894461 2.681804 37 H 7.266676 8.465995 9.139032 8.772142 7.657684 38 H 8.977664 10.079409 10.555228 10.047895 8.986037 39 H 11.037463 12.032284 12.339876 11.742554 10.769479 40 H 9.884119 10.592008 10.414482 9.544386 8.797489 41 H 7.484937 8.279083 8.195823 7.334345 6.465835 42 H 4.063488 5.010443 5.097941 4.185102 2.940282 43 H 4.396270 5.620949 6.102286 5.462811 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379515 0.000000 23 C 3.782857 2.418345 0.000000 24 C 3.520664 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009234 4.718662 3.011806 2.500535 1.397170 27 C 7.204159 5.972784 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203216 4.252525 2.784811 29 C 6.455073 5.535555 4.957466 3.746600 2.414207 30 C 5.092451 4.154861 3.785315 2.471538 1.397963 31 C 8.774652 7.728027 6.605960 5.680538 4.212845 32 H 6.495585 7.732786 9.823069 9.943982 11.274489 33 H 4.641716 5.310363 6.705448 7.293088 8.742457 34 H 3.872020 4.586394 6.223303 6.563954 7.929493 35 H 6.001620 7.057897 9.137972 8.878758 9.910462 36 H 1.080635 2.084625 4.447381 3.859283 4.914084 37 H 4.825855 3.477363 1.077254 2.228795 2.931845 38 H 6.189528 4.830585 2.704524 2.735815 2.158879 39 H 8.136266 6.858589 5.045118 4.639514 3.393917 40 H 6.934776 6.175672 5.899623 4.611858 3.394843 41 H 4.462712 3.765848 4.056708 2.659370 2.141743 42 H 2.688785 3.879961 6.077355 5.891529 7.085119 43 H 2.822329 3.551098 5.273416 5.467336 6.788741 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397448 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447025 3.708543 32 H 12.432405 13.669275 13.856631 12.833635 11.512437 33 H 9.611168 10.960880 11.502321 10.794607 9.422749 34 H 8.927981 10.205429 10.584641 9.764540 8.423526 35 H 11.150009 12.173026 12.087939 10.959486 9.817801 36 H 6.237211 7.306144 7.293620 6.204541 4.908577 37 H 2.875620 4.205865 5.250783 5.290072 4.303609 38 H 1.080314 2.124400 3.376123 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282736 9.431434 9.542939 8.529016 7.244358 43 H 7.790651 9.043891 9.407617 8.602454 7.276766 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921900 4.153819 0.000000 34 H 11.969123 4.998870 3.573121 0.000000 35 H 13.293184 5.619043 7.026583 4.250620 0.000000 36 H 8.609272 6.642655 5.407002 4.508189 5.822332 37 H 6.581022 10.682494 7.331712 6.968865 10.060707 38 H 4.567524 12.456772 9.351209 8.837640 11.423155 39 H 2.664814 14.566919 11.687126 11.013739 13.134748 40 H 2.667191 13.153010 11.410742 10.281935 11.082061 41 H 4.584259 10.742731 8.974713 7.876887 8.962913 42 H 10.865355 4.577600 3.827570 4.525555 6.132079 43 H 10.783321 5.145953 2.780425 4.435673 7.179005 36 37 38 39 40 36 H 0.000000 37 H 5.521750 0.000000 38 H 6.589036 2.203974 0.000000 39 H 8.303763 4.647350 2.447166 0.000000 40 H 6.527467 6.311471 4.945257 4.291012 0.000000 41 H 4.100958 4.784413 4.287147 4.943902 2.473341 42 H 2.672375 7.047889 8.449449 10.360022 8.868492 43 H 3.377194 6.095186 7.739893 9.860301 9.135302 41 42 43 41 H 0.000000 42 H 6.508961 0.000000 43 H 6.764743 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): 0.3355171 0.0584718 0.0557015 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6067977287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5715916282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2328. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2328. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1932 1816. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000643 -0.000000082 -0.000000334 2 9 -0.000001840 0.000001766 0.000000676 3 9 0.000000351 -0.000000000 0.000000167 4 8 -0.000001285 0.000000028 -0.000000468 5 1 -0.000001272 0.000000439 -0.000000192 6 7 -0.000002234 -0.000000187 -0.000001161 7 7 -0.000001077 -0.000000373 -0.000000776 8 7 -0.000001294 -0.000000484 -0.000000933 9 7 0.000000706 -0.000000278 -0.000000078 10 7 0.000003502 -0.000000526 0.000001017 11 6 -0.000001769 -0.000000103 -0.000000868 12 6 -0.000001873 -0.000000348 -0.000000920 13 6 -0.000000736 -0.000000558 -0.000000615 14 6 -0.000000844 0.000000052 -0.000000165 15 6 -0.000000630 0.000000374 0.000000104 16 6 -0.000001232 0.000001046 0.000000212 17 6 -0.000001251 0.000001341 0.000000680 18 6 -0.000000865 0.000001086 0.000000695 19 6 -0.000000143 0.000001372 0.000000711 20 6 -0.000000142 0.000000200 0.000000365 21 6 -0.000000066 -0.000000207 -0.000000009 22 6 0.000000120 0.000000024 -0.000000246 23 6 0.000000022 -0.000000337 -0.000000330 24 6 0.000000572 -0.000000131 0.000000101 25 6 0.000001222 -0.000000286 0.000000257 26 6 0.000001223 -0.000000416 0.000000185 27 6 0.000001795 -0.000000305 0.000000423 28 6 0.000002422 -0.000000462 0.000000603 29 6 0.000002362 -0.000000394 0.000000815 30 6 0.000001805 -0.000000284 0.000000527 31 6 0.000003009 -0.000000534 0.000000684 32 1 -0.000001843 -0.000000092 -0.000000838 33 1 -0.000002121 -0.000000390 -0.000001183 34 1 -0.000001696 0.000000945 0.000000100 35 1 -0.000000804 0.000001784 0.000001079 36 1 0.000000412 -0.000000236 0.000000060 37 1 -0.000000180 -0.000000313 -0.000000263 38 1 0.000000792 -0.000000464 -0.000000053 39 1 0.000001822 -0.000000531 0.000000280 40 1 0.000002863 -0.000000342 0.000000898 41 1 0.000001809 -0.000000211 0.000000558 42 1 -0.000000231 -0.000000709 -0.000000684 43 1 -0.000000739 -0.000000875 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000056 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= 3.68D-11 DEPred=-4.11D-12 R=-8.96D+00 Trust test=-8.96D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00339 0.00541 0.00637 0.01038 Eigenvalues --- 0.01195 0.01265 0.01497 0.01638 0.01844 Eigenvalues --- 0.01880 0.01894 0.02024 0.02101 0.02113 Eigenvalues --- 0.02127 0.02160 0.02183 0.02189 0.02205 Eigenvalues --- 0.02231 0.02240 0.02255 0.02266 0.02294 Eigenvalues --- 0.02378 0.02459 0.02482 0.02506 0.02580 Eigenvalues --- 0.02662 0.03596 0.04695 0.05310 0.05534 Eigenvalues --- 0.05949 0.06148 0.06480 0.07388 0.07567 Eigenvalues --- 0.07915 0.08239 0.09246 0.11982 0.12879 Eigenvalues --- 0.14673 0.15508 0.15857 0.15931 0.15984 Eigenvalues --- 0.16007 0.16007 0.16019 0.16037 0.16127 Eigenvalues --- 0.16165 0.16671 0.19838 0.21973 0.22041 Eigenvalues --- 0.22863 0.23008 0.23221 0.23705 0.23731 Eigenvalues --- 0.23962 0.24273 0.24762 0.24855 0.24990 Eigenvalues --- 0.25117 0.25473 0.25848 0.26259 0.26780 Eigenvalues --- 0.28382 0.29776 0.33326 0.33682 0.34833 Eigenvalues --- 0.34912 0.35460 0.35466 0.35807 0.35869 Eigenvalues --- 0.35881 0.35914 0.35954 0.36122 0.36315 Eigenvalues --- 0.36417 0.36451 0.36867 0.38661 0.40832 Eigenvalues --- 0.41316 0.41540 0.42021 0.42665 0.42981 Eigenvalues --- 0.44106 0.45243 0.45607 0.46264 0.46534 Eigenvalues --- 0.46811 0.47164 0.47504 0.47858 0.49847 Eigenvalues --- 0.50627 0.52156 0.52496 0.52606 0.53500 Eigenvalues --- 0.53743 0.54784 0.55784 0.56979 0.57231 Eigenvalues --- 0.60825 0.66879 1.28790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.42254431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02372607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60691 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 -0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14250 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23148 0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09802 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09373 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13513 0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30058 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02688 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00001 0.00001 1.75284 D21 -0.35489 0.00000 0.00000 0.00001 0.00001 -0.35488 D22 -2.44713 0.00000 0.00000 0.00001 0.00001 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83832 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00763 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00001 -0.00001 -2.20511 D44 1.02626 -0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09511 0.00000 0.00000 0.00001 0.00001 0.09512 D46 -3.03040 0.00000 0.00000 0.00001 0.00001 -3.03039 D47 -1.96295 0.00000 0.00000 0.00001 0.00001 -1.96294 D48 1.19472 0.00000 0.00000 0.00001 0.00001 1.19473 D49 2.22629 0.00000 0.00000 0.00001 0.00001 2.22630 D50 -0.89922 0.00000 0.00000 0.00001 0.00001 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05982 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09658 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99097 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00001 -0.00001 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00001 -0.00001 -3.10886 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06620 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 -0.00000 0.00000 0.00001 0.00001 -3.13004 D78 0.00093 0.00000 0.00000 0.00001 0.00001 0.00093 D79 -3.08063 0.00000 0.00000 0.00009 0.00009 -3.08054 D80 0.06179 0.00000 0.00000 0.00009 0.00009 0.06187 D81 0.07216 0.00000 0.00000 0.00009 0.00009 0.07225 D82 -3.06861 0.00000 0.00000 0.00009 0.00009 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.165356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234376 5.337686 7.762970 2 9 0 -0.207793 7.359458 1.446851 3 9 0 3.021747 10.099791 4.842648 4 8 0 2.777987 5.894571 5.090832 5 1 0 1.833351 5.707146 5.031704 6 7 0 4.858086 6.236907 1.509925 7 7 0 4.811949 8.239433 2.552739 8 7 0 4.709558 7.232484 3.448188 9 7 0 1.913362 7.710855 8.767357 10 7 0 -0.152248 9.184174 15.913790 11 6 0 4.902509 7.589913 1.410666 12 6 0 4.726639 6.050753 2.807214 13 6 0 4.458337 7.509249 4.837492 14 6 0 2.967647 7.287504 5.177276 15 6 0 2.070906 8.054738 4.158662 16 6 0 1.280508 7.344787 3.255827 17 6 0 0.549344 8.051939 2.318906 18 6 0 0.526664 9.444750 2.298541 19 6 0 1.345489 10.136886 3.167222 20 6 0 2.114421 9.440422 4.052141 21 6 0 2.615253 7.815125 6.503890 22 6 0 2.246364 7.099554 7.624130 23 6 0 1.783837 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081138 26 6 0 1.071506 6.440559 12.146428 27 6 0 0.704703 6.915509 13.391585 28 6 0 0.535429 8.288951 13.586163 29 6 0 0.737118 9.179101 12.527196 30 6 0 1.103349 8.694032 11.286649 31 6 0 0.155967 8.783328 14.871029 32 1 0 5.010970 8.109744 0.473433 33 1 0 4.644206 5.110461 3.323695 34 1 0 1.264709 6.266231 3.222195 35 1 0 -0.175266 9.935767 1.631992 36 1 0 2.629782 8.888797 6.625503 37 1 0 1.621439 4.624661 9.985578 38 1 0 1.203491 5.376450 12.014782 39 1 0 0.550280 6.231387 14.212741 40 1 0 0.605482 10.239819 12.682313 41 1 0 1.261028 9.371720 10.461034 42 1 0 4.739386 8.538930 5.022768 43 1 0 5.050551 6.842214 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067186 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785164 4.443824 4.554487 0.964864 0.000000 6 N 6.840543 5.189145 5.422274 4.155346 4.672536 7 N 6.496963 5.214898 3.451006 4.009650 4.629232 8 N 5.322981 5.310538 3.607586 2.866924 3.620324 9 N 2.596878 7.629717 4.726401 4.190859 4.239853 10 N 9.323481 14.581666 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649221 4.575085 5.106511 12 C 5.592795 5.283172 4.841937 3.006085 3.665724 13 C 4.268502 5.769892 2.962216 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356731 2.456670 2.515914 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083596 4.159887 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873352 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687429 22 C 1.767370 6.652009 4.164047 2.855207 2.971541 23 C 1.682465 8.384755 6.577339 4.416873 4.349664 24 C 2.556178 8.525376 6.045844 4.883217 4.854749 25 C 3.983754 9.747549 7.049337 6.339125 6.286190 26 C 4.667258 10.814894 8.398728 7.279534 7.192886 27 C 6.042411 11.987761 9.412368 8.616456 8.521831 28 C 6.745810 12.197509 9.268763 9.106743 9.029346 29 C 6.300484 11.268452 8.069664 8.381694 8.332983 30 C 4.996058 10.016078 6.868883 7.002110 6.969844 31 C 8.168031 13.504380 10.512573 10.529585 10.444560 32 H 8.278353 5.361526 5.196858 5.586911 6.053724 33 H 5.056290 5.667664 5.461959 2.687075 3.342788 34 H 4.735091 2.552499 4.517658 2.433094 1.977435 35 H 8.033531 2.583158 4.533885 6.084122 5.785656 36 H 3.749742 6.099930 2.190597 3.367873 3.646560 37 H 2.413313 9.150686 7.641180 5.187370 5.075190 38 H 4.375171 10.844593 8.778127 7.119590 7.019221 39 H 6.725654 12.838036 10.434143 9.396029 9.285071 40 H 7.133311 11.627274 8.204773 9.012854 8.976893 41 H 4.949786 9.352119 5.932662 6.575013 6.575278 42 H 4.902218 6.217147 2.327878 3.293076 4.057600 43 H 3.936368 6.635400 3.887135 2.489851 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331929 13 C 3.584879 2.424522 1.438707 4.686297 12.113927 14 C 4.257579 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182204 2.853657 4.624191 12.016700 16 C 4.132147 3.710229 3.436277 5.559809 12.870903 17 C 4.744897 4.273130 4.387957 6.599955 13.659980 18 C 5.447328 4.458820 4.869539 6.839218 13.634655 19 C 5.504072 3.999283 4.453252 6.129406 12.869571 20 C 4.924741 3.311683 3.460417 5.026438 12.078996 21 C 5.697435 4.540607 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877919 23 C 8.477797 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292248 10.453026 9.461604 3.706818 4.818507 27 C 12.604957 11.666312 10.724294 4.845299 3.498961 28 C 12.989680 11.833323 11.014445 5.045175 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501431 30 C 10.757316 9.499556 8.751133 2.823046 4.819460 31 C 14.391431 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126676 6.622160 14.075211 34 H 3.980589 4.113954 3.584927 5.766846 13.099570 35 H 6.247487 5.347676 5.870929 7.760543 14.301579 36 H 6.177944 4.665933 4.142966 2.547222 9.700475 37 H 9.214766 8.859629 7.686006 3.330747 7.686275 38 H 11.155647 10.523683 9.440545 4.061913 5.615965 39 H 13.413380 12.575760 11.583497 5.805087 3.479377 40 H 12.606752 11.149179 10.543081 4.840773 3.482956 41 H 10.143383 8.742553 8.102388 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956537 43 H 4.001487 3.235006 2.078150 4.640109 11.908880 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708314 3.553492 2.557672 1.394227 17 C 4.470841 4.657572 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714335 5.315850 4.402738 3.845867 2.417545 20 C 4.263240 4.456835 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419468 22 C 6.775153 5.518553 3.581344 2.557865 3.598977 23 C 8.806243 7.219094 5.638875 4.715266 5.817291 24 C 8.978288 7.630358 5.692621 4.776312 5.735550 25 C 10.332507 9.055297 7.011588 6.142262 7.006713 26 C 11.456623 10.036577 8.126086 7.271984 8.210286 27 C 12.712939 11.355733 9.360278 8.528433 9.402724 28 C 12.953871 11.779707 9.619583 8.810673 9.554597 29 C 11.977197 10.962704 8.704448 7.910419 8.548423 30 C 10.638973 9.592495 7.365547 6.540517 7.221708 31 C 14.322545 13.186874 10.991157 10.203523 10.906542 32 H 1.077216 3.125191 4.439708 5.193976 4.714649 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493365 3.788606 2.786636 2.173863 35 H 5.597841 6.364208 6.134615 5.427729 3.868801 36 H 5.834973 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950152 6.547642 5.658867 6.776459 38 H 11.446809 9.881627 8.164333 7.315454 8.345313 39 H 13.589725 12.147455 10.237243 9.412687 10.330606 40 H 12.350566 11.491292 9.156512 8.403664 8.920464 41 H 9.916873 9.034391 6.731701 5.930818 6.489240 42 H 3.738251 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673131 4.970196 4.258665 2.983873 22 C 4.480523 5.650869 6.067884 5.468180 4.272725 23 C 6.412597 7.605938 8.200555 7.762842 6.632995 24 C 6.523805 7.609652 7.973400 7.367845 6.278668 25 C 7.825348 8.822362 9.066350 8.400016 7.389381 26 C 8.938909 9.972432 10.310331 9.714116 8.695075 27 C 10.161172 11.131928 11.379121 10.738970 9.776896 28 C 10.400117 11.269758 11.346646 10.612511 9.732249 29 C 9.466692 10.272047 10.234268 9.428498 8.590215 30 C 8.145302 9.007754 9.037823 8.250185 7.342851 31 C 11.757845 12.579566 12.595331 11.841714 11.014338 32 H 4.716272 4.828584 5.022177 4.980116 4.792479 33 H 4.038722 5.140991 6.065571 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855443 4.843015 3.894463 2.681805 37 H 7.266695 8.466019 9.139055 8.772157 7.657692 38 H 8.977726 10.079492 10.555307 10.047947 8.986062 39 H 11.037520 12.032362 12.339953 11.742605 10.769505 40 H 9.884104 10.591987 10.414465 9.544379 8.797488 41 H 7.484907 8.279044 8.195787 7.334324 6.465825 42 H 4.063483 5.010438 5.097936 4.185099 2.940280 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495589 7.732788 9.823066 9.943981 11.274489 33 H 4.641712 5.310355 6.705433 7.293075 8.742444 34 H 3.872023 4.586405 6.223322 6.563972 7.929512 35 H 6.001626 7.057912 9.137999 8.878787 9.910497 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891516 7.085107 43 H 2.822326 3.551086 5.273395 5.467315 6.788720 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432393 13.669264 13.856633 12.833649 11.512451 33 H 9.611137 10.960852 11.502308 10.794609 9.422753 34 H 8.928026 10.205472 10.584662 9.764538 8.423519 35 H 11.150081 12.173099 12.087981 10.959492 9.817798 36 H 6.237204 7.306139 7.293622 6.204549 4.908586 37 H 2.875619 4.205861 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282696 9.431398 9.542928 8.529033 7.244379 43 H 7.790596 9.043840 9.407597 8.602466 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921887 4.153819 0.000000 34 H 11.969145 4.998871 3.573109 0.000000 35 H 13.293229 5.619045 7.026574 4.250620 0.000000 36 H 8.609274 6.642661 5.407000 4.508190 5.822336 37 H 6.581015 10.682492 7.331698 6.968884 10.060735 38 H 4.567524 12.456746 9.351163 8.837705 11.423251 39 H 2.664813 14.566900 11.687088 11.013797 13.134843 40 H 2.667191 13.153034 11.410754 10.281917 11.082040 41 H 4.584259 10.742757 8.974732 7.876856 8.962872 42 H 10.865345 4.577599 3.827571 4.525551 6.132073 43 H 10.783301 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203981 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047877 8.449384 10.359970 8.868530 43 H 3.377194 6.095167 7.739806 9.860231 9.135336 41 42 43 41 H 0.000000 42 H 6.509013 0.000000 43 H 6.764794 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064419987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712358997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000085 0.000048 -0.000027 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3196 994. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000599 -0.000000158 -0.000000399 2 9 -0.000001862 0.000001742 0.000000659 3 9 0.000000253 -0.000000040 0.000000075 4 8 -0.000001301 0.000000040 -0.000000436 5 1 -0.000001279 0.000000407 -0.000000197 6 7 -0.000002308 -0.000000159 -0.000001081 7 7 -0.000001101 -0.000000399 -0.000000741 8 7 -0.000001283 -0.000000417 -0.000000862 9 7 0.000000622 -0.000000178 0.000000074 10 7 0.000003483 -0.000000535 0.000000984 11 6 -0.000001740 -0.000000163 -0.000000935 12 6 -0.000001829 -0.000000349 -0.000001009 13 6 -0.000000701 -0.000000560 -0.000000744 14 6 -0.000000661 0.000000032 -0.000000299 15 6 -0.000000711 0.000000482 0.000000100 16 6 -0.000001190 0.000000919 0.000000332 17 6 -0.000001306 0.000001297 0.000000597 18 6 -0.000000771 0.000001406 0.000000804 19 6 -0.000000164 0.000001051 0.000000707 20 6 -0.000000144 0.000000404 0.000000336 21 6 -0.000000042 -0.000000056 -0.000000127 22 6 0.000000013 -0.000000222 -0.000000079 23 6 0.000000001 -0.000000262 -0.000000237 24 6 0.000000631 -0.000000213 0.000000068 25 6 0.000001213 -0.000000303 0.000000238 26 6 0.000001219 -0.000000444 0.000000178 27 6 0.000001790 -0.000000520 0.000000354 28 6 0.000002390 -0.000000408 0.000000649 29 6 0.000002434 -0.000000313 0.000000677 30 6 0.000001834 -0.000000255 0.000000506 31 6 0.000003002 -0.000000472 0.000000859 32 1 -0.000001851 -0.000000079 -0.000000830 33 1 -0.000002090 -0.000000379 -0.000001189 34 1 -0.000001695 0.000000939 0.000000057 35 1 -0.000000772 0.000001749 0.000001117 36 1 0.000000419 -0.000000172 0.000000054 37 1 -0.000000166 -0.000000300 -0.000000296 38 1 0.000000745 -0.000000428 -0.000000040 39 1 0.000001796 -0.000000540 0.000000290 40 1 0.000002873 -0.000000308 0.000000913 41 1 0.000001832 -0.000000221 0.000000584 42 1 -0.000000220 -0.000000736 -0.000000678 43 1 -0.000000762 -0.000000883 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000025 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= -1.91D-11 DEPred=-2.17D-11 R= 8.82D-01 Trust test= 8.82D-01 RLast= 1.85D-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 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00371 0.00522 0.00624 0.01017 Eigenvalues --- 0.01187 0.01261 0.01501 0.01636 0.01844 Eigenvalues --- 0.01875 0.01893 0.02020 0.02098 0.02113 Eigenvalues --- 0.02127 0.02158 0.02182 0.02186 0.02200 Eigenvalues --- 0.02231 0.02241 0.02255 0.02266 0.02293 Eigenvalues --- 0.02377 0.02462 0.02483 0.02506 0.02588 Eigenvalues --- 0.02665 0.03609 0.04678 0.05299 0.05544 Eigenvalues --- 0.05871 0.06144 0.06456 0.07425 0.07523 Eigenvalues --- 0.07923 0.08238 0.09237 0.12008 0.12883 Eigenvalues --- 0.14778 0.15513 0.15823 0.15918 0.15984 Eigenvalues --- 0.16007 0.16008 0.16019 0.16035 0.16124 Eigenvalues --- 0.16162 0.16676 0.19855 0.21996 0.22087 Eigenvalues --- 0.22824 0.23010 0.23184 0.23695 0.23716 Eigenvalues --- 0.23964 0.24284 0.24741 0.24854 0.24988 Eigenvalues --- 0.25123 0.25482 0.25847 0.26270 0.26772 Eigenvalues --- 0.28407 0.29799 0.33333 0.33781 0.34786 Eigenvalues --- 0.34898 0.35457 0.35478 0.35803 0.35867 Eigenvalues --- 0.35882 0.35915 0.35954 0.36115 0.36312 Eigenvalues --- 0.36420 0.36453 0.36825 0.38334 0.40842 Eigenvalues --- 0.41374 0.41549 0.42032 0.42663 0.42979 Eigenvalues --- 0.44137 0.45235 0.45603 0.46260 0.46565 Eigenvalues --- 0.46803 0.47167 0.47517 0.47848 0.49868 Eigenvalues --- 0.50670 0.52176 0.52491 0.52606 0.53341 Eigenvalues --- 0.53690 0.54784 0.55760 0.56989 0.57227 Eigenvalues --- 0.60764 0.66572 1.28792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.04240816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17063195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13513 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02688 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35489 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00763 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00001 -0.00001 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00006 -0.00006 -3.08060 D80 0.06187 -0.00000 0.00000 -0.00006 -0.00006 0.06182 D81 0.07225 -0.00000 0.00000 -0.00006 -0.00006 0.07219 D82 -3.06852 -0.00000 0.00000 -0.00006 -0.00006 -3.06858 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.745493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234399 5.337686 7.762974 2 9 0 -0.207804 7.359429 1.446869 3 9 0 3.021736 10.099792 4.842644 4 8 0 2.778009 5.894571 5.090836 5 1 0 1.833374 5.707138 5.031708 6 7 0 4.858087 6.236921 1.509918 7 7 0 4.811937 8.239447 2.552731 8 7 0 4.709561 7.232498 3.448182 9 7 0 1.913369 7.710854 8.767357 10 7 0 -0.152264 9.184180 15.913781 11 6 0 4.902496 7.589927 1.410658 12 6 0 4.726650 6.050767 2.807209 13 6 0 4.458344 7.509262 4.837487 14 6 0 2.967658 7.287506 5.177277 15 6 0 2.070905 8.054731 4.158666 16 6 0 1.280507 7.344772 3.255837 17 6 0 0.549333 8.051918 2.318919 18 6 0 0.526642 9.444729 2.298552 19 6 0 1.345467 10.136873 3.167228 20 6 0 2.114409 9.440415 4.052144 21 6 0 2.615263 7.815125 6.503891 22 6 0 2.246377 7.099553 7.624132 23 6 0 1.783854 5.497918 9.376053 24 6 0 1.659227 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071441 6.440554 12.146411 27 6 0 0.704633 6.915506 13.391566 28 6 0 0.535423 8.288954 13.586158 29 6 0 0.737179 9.179108 12.527207 30 6 0 1.103414 8.694038 11.286662 31 6 0 0.155955 8.783332 14.871023 32 1 0 5.010945 8.109758 0.473424 33 1 0 4.644230 5.110475 3.323692 34 1 0 1.264716 6.266216 3.222206 35 1 0 -0.175296 9.935740 1.632008 36 1 0 2.629787 8.888797 6.625503 37 1 0 1.621464 4.624659 9.985581 38 1 0 1.203372 5.376440 12.014753 39 1 0 0.550157 6.231380 14.212709 40 1 0 0.605591 10.239830 12.682336 41 1 0 1.261143 9.371729 10.461059 42 1 0 4.739387 8.538944 5.022761 43 1 0 5.050566 6.842231 5.460671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067176 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785162 4.443821 4.554488 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155345 4.672533 7 N 6.496965 5.214897 3.451000 4.009649 4.629228 8 N 5.322986 5.310540 3.607583 2.866924 3.620322 9 N 2.596877 7.629706 4.726402 4.190859 4.239852 10 N 9.323483 14.581644 11.553472 11.685212 11.595348 11 C 7.248673 5.115623 4.649216 4.575083 5.106507 12 C 5.592800 5.283176 4.841935 3.006086 3.665723 13 C 4.268507 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515913 16 C 5.025195 2.342573 3.624909 2.777195 2.478149 17 C 6.312229 1.346576 4.083595 4.159888 3.808672 18 C 7.045859 2.369229 3.623120 5.046694 4.811161 19 C 6.703974 3.617523 2.370289 4.873353 4.830827 20 C 5.533267 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652001 4.164047 2.855207 2.971540 23 C 1.682465 8.384741 6.577339 4.416873 4.349662 24 C 2.556178 8.525361 6.045844 4.883217 4.854747 25 C 3.983755 9.747531 7.049336 6.339125 6.286188 26 C 4.667259 10.814851 8.398731 7.279534 7.192874 27 C 6.042412 11.987718 9.412370 8.616456 8.521820 28 C 6.745812 12.197489 9.268761 9.106743 9.029345 29 C 6.300485 11.268457 8.069658 8.381694 8.332990 30 C 4.996059 10.016087 6.868878 7.002111 6.969854 31 C 8.168033 13.504359 10.512571 10.529585 10.444559 32 H 8.278354 5.361523 5.196852 5.586909 6.053718 33 H 5.056297 5.667671 5.461958 2.687078 3.342789 34 H 4.735084 2.552499 4.517659 2.433095 1.977432 35 H 8.033522 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150671 7.641180 5.187369 5.075186 38 H 4.375173 10.844530 8.778135 7.119590 7.019200 39 H 6.725655 12.837977 10.434148 9.396028 9.285055 40 H 7.133312 11.627297 8.204763 9.012855 8.976906 41 H 4.949787 9.352154 5.932652 6.575014 6.575296 42 H 4.902223 6.217150 2.327877 3.293076 4.057600 43 H 3.936376 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532586 14.284729 13.521745 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796603 14.331934 13 C 3.584879 2.424522 1.438707 4.686301 12.113932 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182201 2.853658 4.624186 12.016691 16 C 4.132147 3.710229 3.436279 5.559800 12.870890 17 C 4.744898 4.273129 4.387959 6.599945 13.659961 18 C 5.447329 4.458819 4.869541 6.839208 13.634635 19 C 5.504071 3.999280 4.453252 6.129398 12.869555 20 C 4.924739 3.311679 3.460416 5.026434 12.078987 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834339 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839417 25 C 10.277906 9.278869 8.371228 2.431994 5.371732 26 C 11.292260 10.453039 9.461622 3.706820 4.818507 27 C 12.604967 11.666324 10.724310 4.845300 3.498961 28 C 12.989682 11.833324 11.014450 5.045174 2.586923 29 C 12.125139 10.815581 10.099397 4.204244 3.501431 30 C 10.757310 9.499545 8.751124 2.823044 4.819460 31 C 14.391433 13.180072 12.394423 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862473 16.316181 33 H 2.145784 3.226914 2.126675 6.622165 14.075219 34 H 3.980591 4.113954 3.584930 5.766839 13.099558 35 H 6.247488 5.347676 5.870931 7.760531 14.301553 36 H 6.177942 4.665930 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686010 3.330747 7.686280 38 H 11.155667 10.523707 9.440575 4.061916 5.615964 39 H 13.413396 12.575778 11.583520 5.805088 3.479377 40 H 12.606740 11.149160 10.543065 4.840770 3.482956 41 H 10.143369 8.742531 8.102367 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956542 43 H 4.001486 3.235007 2.078149 4.640117 11.908891 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973097 3.591002 2.541299 1.558964 0.000000 16 C 4.072295 3.708317 3.553493 2.557672 1.394227 17 C 4.470839 4.657576 4.681669 3.821365 2.387438 18 C 4.834950 5.423816 5.064632 4.347324 2.788703 19 C 4.714332 5.315851 4.402738 3.845867 2.417545 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598973 23 C 8.806245 7.219100 5.638881 4.715266 5.817286 24 C 8.978289 7.630363 5.692627 4.776313 5.735544 25 C 10.332508 9.055302 7.011594 6.142262 7.006707 26 C 11.456633 10.036592 8.126107 7.271987 8.210272 27 C 12.712948 11.355748 9.360297 8.528435 9.402710 28 C 12.953871 11.779712 9.619589 8.810673 9.554589 29 C 11.977188 10.962699 8.704439 7.910416 8.548423 30 C 10.638964 9.592489 7.365536 6.540514 7.221709 31 C 14.322545 13.186879 10.991162 10.203523 10.906533 32 H 1.077216 3.125191 4.439708 5.193973 4.714645 33 H 3.142306 1.075963 2.842588 3.314534 3.998479 34 H 4.274033 3.493369 3.788608 2.786637 2.173864 35 H 5.597839 6.364211 6.134616 5.427729 3.868800 36 H 5.834970 5.199098 2.905812 2.185326 2.663325 37 H 9.648175 7.950156 6.547648 5.658867 6.776453 38 H 11.446828 9.881653 8.164369 7.315460 8.345295 39 H 13.589739 12.147475 10.237270 9.412691 10.330588 40 H 12.350550 11.491280 9.156493 8.403659 8.920468 41 H 9.916856 9.034376 6.731675 5.930812 6.489249 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480517 5.650862 6.067877 5.468175 4.272722 23 C 6.412587 7.605925 8.200543 7.762834 6.632990 24 C 6.523795 7.609639 7.973387 7.367836 6.278663 25 C 7.825336 8.822347 9.066334 8.400004 7.389375 26 C 8.938883 9.972396 10.310295 9.714092 8.695063 27 C 10.161146 11.131894 11.379086 10.738946 9.776883 28 C 10.400104 11.269741 11.346627 10.612497 9.732240 29 C 9.466694 10.272049 10.234269 9.428496 8.590213 30 C 8.145307 9.007760 9.037827 8.250186 7.342850 31 C 11.757832 12.579548 12.595311 11.841698 11.014329 32 H 4.716269 4.828580 5.022173 4.980111 4.792474 33 H 4.038728 5.140996 6.065575 6.014233 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266685 8.466006 9.139043 8.772149 7.657687 38 H 8.977688 10.079441 10.555259 10.047915 8.986046 39 H 11.037486 12.032315 12.339906 11.742574 10.769488 40 H 9.884116 10.592003 10.414479 9.544385 8.797489 41 H 7.484928 8.279071 8.195812 7.334339 6.465832 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785315 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680538 4.212844 32 H 6.495586 7.732786 9.823067 9.943981 11.274488 33 H 4.641714 5.310359 6.705441 7.293082 8.742451 34 H 3.872022 4.586399 6.223312 6.563963 7.929502 35 H 6.001623 7.057904 9.137985 8.878771 9.910478 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228795 2.931844 38 H 6.189525 4.830583 2.704524 2.735815 2.158879 39 H 8.136264 6.858589 5.045118 4.639514 3.393916 40 H 6.934778 6.175674 5.899622 4.611858 3.394842 41 H 4.462716 3.765850 4.056707 2.659370 2.141743 42 H 2.688785 3.879958 6.077348 5.891523 7.085113 43 H 2.822328 3.551092 5.273405 5.467326 6.788731 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432400 13.669271 13.856631 12.833639 11.512442 33 H 9.611155 10.960869 11.502315 10.794606 9.422749 34 H 8.928000 10.205447 10.584651 9.764542 8.423526 35 H 11.150038 12.173056 12.087958 10.959493 9.817804 36 H 6.237208 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205864 5.250781 5.290069 4.303607 38 H 1.080314 2.124400 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282720 9.431420 9.542934 8.529021 7.244364 43 H 7.790629 9.043871 9.407607 8.602456 7.276770 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921894 4.153819 0.000000 34 H 11.969133 4.998869 3.573115 0.000000 35 H 13.293204 5.619042 7.026579 4.250620 0.000000 36 H 8.609272 6.642657 5.407001 4.508190 5.822334 37 H 6.581020 10.682492 7.331705 6.968874 10.060721 38 H 4.567524 12.456762 9.351191 8.837666 11.423193 39 H 2.664813 14.566911 11.687111 11.013762 13.134786 40 H 2.667191 13.153018 11.410745 10.281931 11.082058 41 H 4.584259 10.742740 8.974719 7.876878 8.962902 42 H 10.865350 4.577600 3.827570 4.525553 6.132076 43 H 10.783312 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589031 2.203977 0.000000 39 H 8.303760 4.647350 2.447167 0.000000 40 H 6.527471 6.311468 4.945257 4.291012 0.000000 41 H 4.100963 4.784410 4.287147 4.943902 2.473341 42 H 2.672376 7.047882 8.449425 10.360002 8.868504 43 H 3.377194 6.095176 7.739860 9.860274 9.135312 41 42 43 41 H 0.000000 42 H 6.508978 0.000000 43 H 6.764759 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6067152637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5715091621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000055 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1706 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3225 1115. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.10D-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 -0.000000624 -0.000000171 -0.000000326 2 9 -0.000001812 0.000001802 0.000000737 3 9 0.000000342 0.000000009 0.000000151 4 8 -0.000001200 -0.000000001 -0.000000483 5 1 -0.000001357 0.000000436 -0.000000187 6 7 -0.000002214 -0.000000180 -0.000001090 7 7 -0.000001122 -0.000000339 -0.000000736 8 7 -0.000001268 -0.000000479 -0.000000887 9 7 0.000000656 -0.000000209 0.000000107 10 7 0.000003494 -0.000000526 0.000001003 11 6 -0.000001769 -0.000000176 -0.000000890 12 6 -0.000001914 -0.000000322 -0.000001028 13 6 -0.000000700 -0.000000588 -0.000000727 14 6 -0.000000686 0.000000032 -0.000000293 15 6 -0.000000651 0.000000374 0.000000119 16 6 -0.000001292 0.000000932 0.000000186 17 6 -0.000001289 0.000001391 0.000000576 18 6 -0.000000757 0.000001321 0.000000814 19 6 -0.000000254 0.000000945 0.000000618 20 6 -0.000000164 0.000000502 0.000000320 21 6 -0.000000028 -0.000000153 -0.000000161 22 6 0.000000036 -0.000000143 -0.000000038 23 6 -0.000000022 -0.000000228 -0.000000253 24 6 0.000000589 -0.000000284 0.000000047 25 6 0.000001239 -0.000000314 0.000000227 26 6 0.000001228 -0.000000413 0.000000156 27 6 0.000001807 -0.000000406 0.000000375 28 6 0.000002402 -0.000000440 0.000000641 29 6 0.000002386 -0.000000355 0.000000745 30 6 0.000001822 -0.000000294 0.000000505 31 6 0.000003003 -0.000000510 0.000000769 32 1 -0.000001846 -0.000000085 -0.000000829 33 1 -0.000002117 -0.000000400 -0.000001177 34 1 -0.000001690 0.000000930 0.000000097 35 1 -0.000000762 0.000001744 0.000001128 36 1 0.000000403 -0.000000093 0.000000068 37 1 -0.000000166 -0.000000252 -0.000000309 38 1 0.000000779 -0.000000437 -0.000000052 39 1 0.000001807 -0.000000534 0.000000293 40 1 0.000002866 -0.000000316 0.000000912 41 1 0.000001817 -0.000000212 0.000000567 42 1 -0.000000232 -0.000000668 -0.000000659 43 1 -0.000000743 -0.000000889 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003494 RMS 0.000001012 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 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 73 DE= 3.18D-12 DEPred=-9.75D-12 R=-3.27D-01 Trust test=-3.27D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00354 0.00537 0.00635 0.01035 Eigenvalues --- 0.01195 0.01262 0.01498 0.01637 0.01844 Eigenvalues --- 0.01879 0.01894 0.02024 0.02101 0.02113 Eigenvalues --- 0.02128 0.02157 0.02183 0.02189 0.02204 Eigenvalues --- 0.02231 0.02240 0.02255 0.02266 0.02294 Eigenvalues --- 0.02376 0.02460 0.02483 0.02506 0.02581 Eigenvalues --- 0.02666 0.03604 0.04688 0.05308 0.05536 Eigenvalues --- 0.05908 0.06150 0.06478 0.07382 0.07519 Eigenvalues --- 0.07920 0.08239 0.09242 0.12020 0.12881 Eigenvalues --- 0.14691 0.15511 0.15854 0.15924 0.15984 Eigenvalues --- 0.16007 0.16008 0.16019 0.16038 0.16127 Eigenvalues --- 0.16175 0.16665 0.19849 0.21980 0.22054 Eigenvalues --- 0.22858 0.23006 0.23215 0.23687 0.23715 Eigenvalues --- 0.23962 0.24283 0.24756 0.24859 0.24989 Eigenvalues --- 0.25123 0.25481 0.25847 0.26282 0.26788 Eigenvalues --- 0.28404 0.29803 0.33326 0.33733 0.34834 Eigenvalues --- 0.34907 0.35459 0.35502 0.35807 0.35868 Eigenvalues --- 0.35882 0.35917 0.35955 0.36114 0.36317 Eigenvalues --- 0.36421 0.36453 0.36864 0.38520 0.40823 Eigenvalues --- 0.41377 0.41546 0.42044 0.42660 0.42981 Eigenvalues --- 0.44142 0.45250 0.45579 0.46258 0.46556 Eigenvalues --- 0.46795 0.47167 0.47511 0.47835 0.49867 Eigenvalues --- 0.50697 0.52163 0.52507 0.52603 0.53399 Eigenvalues --- 0.53786 0.54794 0.55793 0.56991 0.57249 Eigenvalues --- 0.60800 0.66814 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.93483799D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05363140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13513 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00763 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08060 0.00000 0.00000 0.00004 0.00004 -3.08056 D80 0.06182 0.00000 0.00000 0.00004 0.00004 0.06185 D81 0.07219 0.00000 0.00000 0.00004 0.00004 0.07223 D82 -3.06858 0.00000 0.00000 0.00004 0.00004 -3.06855 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.526354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234384 5.337686 7.762972 2 9 0 -0.207798 7.359447 1.446859 3 9 0 3.021744 10.099791 4.842646 4 8 0 2.777996 5.894571 5.090833 5 1 0 1.833360 5.707143 5.031705 6 7 0 4.858086 6.236913 1.509922 7 7 0 4.811945 8.239438 2.552736 8 7 0 4.709559 7.232489 3.448185 9 7 0 1.913365 7.710855 8.767357 10 7 0 -0.152254 9.184177 15.913786 11 6 0 4.902505 7.589919 1.410663 12 6 0 4.726643 6.050759 2.807212 13 6 0 4.458340 7.509253 4.837490 14 6 0 2.967652 7.287504 5.177276 15 6 0 2.070906 8.054735 4.158663 16 6 0 1.280508 7.344781 3.255831 17 6 0 0.549339 8.051931 2.318911 18 6 0 0.526655 9.444742 2.298546 19 6 0 1.345481 10.136881 3.167225 20 6 0 2.114417 9.440419 4.052142 21 6 0 2.615257 7.815125 6.503890 22 6 0 2.246369 7.099553 7.624131 23 6 0 1.783843 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071482 6.440557 12.146422 27 6 0 0.704677 6.915508 13.391577 28 6 0 0.535427 8.288953 13.586161 29 6 0 0.737141 9.179104 12.527200 30 6 0 1.103373 8.694035 11.286654 31 6 0 0.155962 8.783330 14.871026 32 1 0 5.010961 8.109750 0.473429 33 1 0 4.644215 5.110467 3.323693 34 1 0 1.264711 6.266225 3.222200 35 1 0 -0.175278 9.935757 1.631999 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621448 4.624661 9.985579 38 1 0 1.203446 5.376446 12.014771 39 1 0 0.550234 6.231385 14.212729 40 1 0 0.605523 10.239823 12.682321 41 1 0 1.261071 9.371723 10.461043 42 1 0 4.739387 8.538935 5.022766 43 1 0 5.050557 6.842220 5.460675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067182 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422272 4.155346 4.672535 7 N 6.496964 5.214899 3.451003 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629712 4.726402 4.190859 4.239853 10 N 9.323482 14.581657 11.553474 11.685212 11.595349 11 C 7.248672 5.115625 4.649218 4.575085 5.106510 12 C 5.592798 5.283174 4.841935 3.006085 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516649 3.609681 2.356730 2.456670 2.515913 16 C 5.025199 2.342573 3.624909 2.777195 2.478151 17 C 6.312234 1.346576 4.083596 4.159888 3.808673 18 C 7.045864 2.369229 3.623121 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652005 4.164047 2.855207 2.971541 23 C 1.682465 8.384749 6.577339 4.416873 4.349663 24 C 2.556178 8.525370 6.045844 4.883217 4.854748 25 C 3.983754 9.747541 7.049337 6.339125 6.286190 26 C 4.667258 10.814877 8.398729 7.279534 7.192882 27 C 6.042411 11.987744 9.412369 8.616456 8.521827 28 C 6.745811 12.197501 9.268763 9.106743 9.029346 29 C 6.300484 11.268453 8.069662 8.381694 8.332986 30 C 4.996058 10.016080 6.868881 7.002110 6.969848 31 C 8.168032 13.504371 10.512573 10.529585 10.444560 32 H 8.278354 5.361527 5.196855 5.586911 6.053722 33 H 5.056293 5.667667 5.461958 2.687076 3.342788 34 H 4.735088 2.552499 4.517659 2.433095 1.977434 35 H 8.033527 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413313 9.150680 7.641180 5.187370 5.075188 38 H 4.375172 10.844568 8.778130 7.119590 7.019213 39 H 6.725655 12.838013 10.434145 9.396028 9.285065 40 H 7.133312 11.627281 8.204769 9.012854 8.976898 41 H 4.949786 9.352131 5.932658 6.575013 6.575285 42 H 4.902220 6.217149 2.327878 3.293076 4.057600 43 H 3.936371 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853657 4.624189 12.016696 16 C 4.132147 3.710230 3.436278 5.559805 12.870898 17 C 4.744898 4.273131 4.387958 6.599950 13.659972 18 C 5.447329 4.458820 4.869540 6.839214 13.634646 19 C 5.504071 3.999282 4.453252 6.129402 12.869564 20 C 4.924739 3.311681 3.460416 5.026436 12.078992 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751061 24 C 8.858943 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292253 10.453031 9.461611 3.706819 4.818507 27 C 12.604961 11.666316 10.724300 4.845299 3.498961 28 C 12.989681 11.833323 11.014447 5.045174 2.586923 29 C 12.125143 10.815588 10.099402 4.204245 3.501431 30 C 10.757314 9.499552 8.751130 2.823045 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980591 4.113955 3.584929 5.766843 13.099565 35 H 6.247488 5.347677 5.870931 7.760538 14.301568 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214768 8.859630 7.686007 3.330747 7.686277 38 H 11.155655 10.523692 9.440556 4.061914 5.615964 39 H 13.413386 12.575766 11.583505 5.805087 3.479377 40 H 12.606748 11.149172 10.543075 4.840772 3.482956 41 H 10.143378 8.742545 8.102380 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078150 4.640113 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973099 3.591001 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657574 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598975 23 C 8.806244 7.219097 5.638877 4.715266 5.817289 24 C 8.978289 7.630361 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011591 6.142262 7.006711 26 C 11.456627 10.036583 8.126094 7.271985 8.210280 27 C 12.712943 11.355739 9.360285 8.528434 9.402719 28 C 12.953871 11.779710 9.619585 8.810673 9.554594 29 C 11.977193 10.962703 8.704445 7.910418 8.548423 30 C 10.638969 9.592493 7.365543 6.540516 7.221708 31 C 14.322545 13.186876 10.991159 10.203523 10.906538 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274035 3.493367 3.788607 2.786637 2.173864 35 H 5.597841 6.364210 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950154 6.547644 5.658867 6.776457 38 H 11.446816 9.881637 8.164346 7.315456 8.345306 39 H 13.589731 12.147463 10.237253 9.412689 10.330599 40 H 12.350560 11.491287 9.156505 8.403662 8.920465 41 H 9.916867 9.034386 6.731691 5.930816 6.489243 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650866 6.067881 5.468178 4.272724 23 C 6.412592 7.605932 8.200550 7.762839 6.632993 24 C 6.523801 7.609646 7.973394 7.367841 6.278666 25 C 7.825343 8.822356 9.066343 8.400011 7.389379 26 C 8.938899 9.972418 10.310316 9.714107 8.695070 27 C 10.161162 11.131914 11.379107 10.738960 9.776891 28 C 10.400111 11.269751 11.346637 10.612505 9.732245 29 C 9.466692 10.272047 10.234268 9.428497 8.590214 30 C 8.145304 9.007755 9.037823 8.250185 7.342851 31 C 11.757839 12.579558 12.595322 11.841707 11.014335 32 H 4.716272 4.828584 5.022176 4.980115 4.792477 33 H 4.038724 5.140993 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266691 8.466014 9.139050 8.772154 7.657690 38 H 8.977711 10.079472 10.555288 10.047934 8.986056 39 H 11.037507 12.032343 12.339934 11.742593 10.769498 40 H 9.884108 10.591992 10.414469 9.544380 8.797488 41 H 7.484915 8.279053 8.195795 7.334329 6.465828 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705437 7.293078 8.742447 34 H 3.872023 4.586402 6.223318 6.563968 7.929508 35 H 6.001624 7.057908 9.137993 8.878780 9.910489 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891519 7.085109 43 H 2.822327 3.551089 5.273399 5.467320 6.788725 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432395 13.669267 13.856632 12.833645 11.512448 33 H 9.611144 10.960859 11.502311 10.794608 9.422752 34 H 8.928016 10.205462 10.584658 9.764539 8.423521 35 H 11.150063 12.173081 12.087971 10.959490 9.817799 36 H 6.237205 7.306140 7.293621 6.204547 4.908583 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282705 9.431406 9.542930 8.529028 7.244373 43 H 7.790608 9.043852 9.407601 8.602462 7.276778 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921890 4.153819 0.000000 34 H 11.969140 4.998871 3.573111 0.000000 35 H 13.293218 5.619045 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331701 6.968880 10.060729 38 H 4.567524 12.456752 9.351174 8.837690 11.423228 39 H 2.664813 14.566904 11.687097 11.013783 13.134820 40 H 2.667191 13.153028 11.410751 10.281922 11.082045 41 H 4.584259 10.742750 8.974727 7.876864 8.962882 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589025 2.203980 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527477 6.311464 4.945257 4.291012 0.000000 41 H 4.100971 4.784406 4.287147 4.943902 2.473341 42 H 2.672376 7.047879 8.449399 10.359982 8.868520 43 H 3.377195 6.095171 7.739827 9.860247 9.135327 41 42 43 41 H 0.000000 42 H 6.509000 0.000000 43 H 6.764781 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065403835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713342842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000034 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3306 224. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 Conv=0.80D-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 -0.000000631 -0.000000131 -0.000000275 2 9 -0.000001823 0.000001766 0.000000703 3 9 0.000000356 0.000000051 0.000000176 4 8 -0.000001296 0.000000044 -0.000000471 5 1 -0.000001286 0.000000421 -0.000000204 6 7 -0.000002255 -0.000000226 -0.000001096 7 7 -0.000001131 -0.000000388 -0.000000684 8 7 -0.000001243 -0.000000444 -0.000000885 9 7 0.000000665 -0.000000417 -0.000000013 10 7 0.000003501 -0.000000554 0.000000933 11 6 -0.000001750 -0.000000144 -0.000000916 12 6 -0.000001903 -0.000000299 -0.000000977 13 6 -0.000000655 -0.000000553 -0.000000780 14 6 -0.000000720 0.000000017 -0.000000113 15 6 -0.000000581 0.000000243 0.000000233 16 6 -0.000001259 0.000000933 0.000000208 17 6 -0.000001363 0.000001273 0.000000566 18 6 -0.000000932 0.000000972 0.000000640 19 6 -0.000000215 0.000001847 0.000000628 20 6 -0.000000055 0.000000123 0.000000454 21 6 -0.000000131 -0.000000175 0.000000076 22 6 0.000000061 0.000000036 -0.000000133 23 6 0.000000013 -0.000000247 -0.000000314 24 6 0.000000661 -0.000000093 -0.000000102 25 6 0.000001214 -0.000000337 0.000000251 26 6 0.000001223 -0.000000410 0.000000141 27 6 0.000001802 -0.000000566 0.000000332 28 6 0.000002416 -0.000000454 0.000000569 29 6 0.000002443 -0.000000284 0.000000625 30 6 0.000001837 -0.000000293 0.000000492 31 6 0.000002943 -0.000000404 0.000001040 32 1 -0.000001848 -0.000000075 -0.000000844 33 1 -0.000002095 -0.000000384 -0.000001199 34 1 -0.000001685 0.000000939 0.000000078 35 1 -0.000000777 0.000001792 0.000001096 36 1 0.000000419 -0.000000249 0.000000030 37 1 -0.000000162 -0.000000249 -0.000000321 38 1 0.000000747 -0.000000417 -0.000000036 39 1 0.000001785 -0.000000532 0.000000308 40 1 0.000002875 -0.000000303 0.000000932 41 1 0.000001834 -0.000000229 0.000000596 42 1 -0.000000230 -0.000000731 -0.000000683 43 1 -0.000000772 -0.000000867 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000075 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 74 DE= -9.09D-12 DEPred=-3.53D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00379 0.00513 0.00628 0.01025 Eigenvalues --- 0.01186 0.01256 0.01499 0.01637 0.01844 Eigenvalues --- 0.01865 0.01889 0.02018 0.02098 0.02113 Eigenvalues --- 0.02127 0.02158 0.02182 0.02186 0.02203 Eigenvalues --- 0.02231 0.02242 0.02255 0.02266 0.02295 Eigenvalues --- 0.02378 0.02467 0.02484 0.02506 0.02601 Eigenvalues --- 0.02666 0.03623 0.04677 0.05293 0.05542 Eigenvalues --- 0.05770 0.06133 0.06449 0.07429 0.07542 Eigenvalues --- 0.07923 0.08238 0.09233 0.12180 0.12880 Eigenvalues --- 0.14763 0.15531 0.15801 0.15930 0.15986 Eigenvalues --- 0.16007 0.16009 0.16019 0.16042 0.16134 Eigenvalues --- 0.16216 0.16659 0.19897 0.21992 0.22094 Eigenvalues --- 0.22841 0.23008 0.23138 0.23691 0.23719 Eigenvalues --- 0.23967 0.24301 0.24746 0.24833 0.24987 Eigenvalues --- 0.25130 0.25493 0.25847 0.26286 0.26783 Eigenvalues --- 0.28425 0.29827 0.33373 0.33769 0.34872 Eigenvalues --- 0.34902 0.35460 0.35527 0.35810 0.35865 Eigenvalues --- 0.35882 0.35916 0.35957 0.36113 0.36322 Eigenvalues --- 0.36414 0.36466 0.36787 0.38298 0.40762 Eigenvalues --- 0.41351 0.41549 0.42064 0.42671 0.42980 Eigenvalues --- 0.44278 0.45172 0.45590 0.46258 0.46574 Eigenvalues --- 0.46784 0.47199 0.47513 0.47879 0.49868 Eigenvalues --- 0.50930 0.52188 0.52536 0.52562 0.53306 Eigenvalues --- 0.53803 0.54862 0.55876 0.57066 0.57343 Eigenvalues --- 0.60691 0.66473 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.16581571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24035170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 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A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 -0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35489 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44713 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00001 -0.00001 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03040 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00001 -0.00001 1.19472 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00001 -0.00001 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 -0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08056 -0.00000 0.00000 -0.00006 -0.00006 -3.08062 D80 0.06185 -0.00000 0.00000 -0.00006 -0.00006 0.06180 D81 0.07223 -0.00000 0.00000 -0.00006 -0.00006 0.07217 D82 -3.06855 -0.00000 0.00000 -0.00006 -0.00006 -3.06860 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13396 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.207216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234405 5.337687 7.762975 2 9 0 -0.207808 7.359418 1.446878 3 9 0 3.021731 10.099793 4.842643 4 8 0 2.778018 5.894571 5.090838 5 1 0 1.833384 5.707135 5.031708 6 7 0 4.858087 6.236925 1.509917 7 7 0 4.811932 8.239452 2.552727 8 7 0 4.709563 7.232503 3.448179 9 7 0 1.913372 7.710855 8.767357 10 7 0 -0.152270 9.184180 15.913779 11 6 0 4.902490 7.589931 1.410655 12 6 0 4.726654 6.050771 2.807207 13 6 0 4.458347 7.509267 4.837484 14 6 0 2.967663 7.287506 5.177278 15 6 0 2.070905 8.054728 4.158669 16 6 0 1.280508 7.344766 3.255842 17 6 0 0.549328 8.051909 2.318925 18 6 0 0.526633 9.444720 2.298558 19 6 0 1.345458 10.136869 3.167231 20 6 0 2.114404 9.440413 4.052145 21 6 0 2.615268 7.815126 6.503892 22 6 0 2.246382 7.099554 7.624132 23 6 0 1.783858 5.497919 9.376053 24 6 0 1.659230 6.840550 9.749082 25 6 0 1.273359 7.321749 11.081135 26 6 0 1.071417 6.440553 12.146404 27 6 0 0.704607 6.915504 13.391558 28 6 0 0.535420 8.288955 13.586157 29 6 0 0.737201 9.179111 12.527212 30 6 0 1.103437 8.694040 11.286667 31 6 0 0.155951 8.783333 14.871020 32 1 0 5.010935 8.109761 0.473419 33 1 0 4.644240 5.110479 3.323692 34 1 0 1.264720 6.266210 3.222211 35 1 0 -0.175308 9.935728 1.632014 36 1 0 2.629790 8.888798 6.625503 37 1 0 1.621470 4.624660 9.985580 38 1 0 1.203328 5.376437 12.014741 39 1 0 0.550112 6.231377 14.212696 40 1 0 0.605632 10.239834 12.682345 41 1 0 1.261186 9.371733 10.461069 42 1 0 4.739388 8.538951 5.022758 43 1 0 5.050573 6.842239 5.460668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067170 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933495 4.219583 0.000000 5 H 2.785162 4.443817 4.554487 0.964864 0.000000 6 N 6.840546 5.189148 5.422271 4.155344 4.672529 7 N 6.496966 5.214897 3.451001 4.009648 4.629225 8 N 5.322987 5.310541 3.607583 2.866924 3.620320 9 N 2.596877 7.629700 4.726400 4.190858 4.239854 10 N 9.323483 14.581635 11.553470 11.685212 11.595349 11 C 7.248672 5.115623 4.649216 4.575082 5.106502 12 C 5.592801 5.283178 4.841935 3.006085 3.665720 13 C 4.268509 5.769894 2.962215 2.344128 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516643 3.609681 2.356730 2.456670 2.515911 16 C 5.025190 2.342573 3.624909 2.777195 2.478146 17 C 6.312223 1.346576 4.083595 4.159887 3.808668 18 C 7.045854 2.369229 3.623120 5.046694 4.811159 19 C 6.703972 3.617525 2.370289 4.873354 4.830827 20 C 5.533265 4.063327 1.372192 3.753966 3.869868 21 C 2.805004 5.809546 2.853885 2.389925 2.687432 22 C 1.767370 6.651996 4.164046 2.855206 2.971541 23 C 1.682465 8.384732 6.577337 4.416872 4.349661 24 C 2.556178 8.525353 6.045842 4.883216 4.854747 25 C 3.983755 9.747522 7.049334 6.339125 6.286189 26 C 4.667259 10.814832 8.398730 7.279533 7.192870 27 C 6.042411 11.987700 9.412369 8.616455 8.521817 28 C 6.745812 12.197480 9.268759 9.106743 9.029346 29 C 6.300485 11.268457 8.069654 8.381694 8.332995 30 C 4.996059 10.016089 6.868874 7.002111 6.969859 31 C 8.168033 13.504350 10.512569 10.529585 10.444560 32 H 8.278353 5.361522 5.196853 5.586908 6.053713 33 H 5.056299 5.667673 5.461959 2.687078 3.342788 34 H 4.735080 2.552499 4.517659 2.433095 1.977429 35 H 8.033516 2.583158 4.533885 6.084122 5.785651 36 H 3.749742 6.099928 2.190596 3.367872 3.646563 37 H 2.413312 9.150662 7.641178 5.187368 5.075185 38 H 4.375172 10.844503 8.778135 7.119589 7.019193 39 H 6.725655 12.837953 10.434147 9.396026 9.285050 40 H 7.133313 11.627304 8.204759 9.012855 8.976913 41 H 4.949787 9.352165 5.932647 6.575015 6.575305 42 H 4.902226 6.217150 2.327877 3.293076 4.057600 43 H 3.936381 6.635402 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028362 0.000000 10 N 15.532586 14.284730 13.521746 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205074 1.344480 6.796603 14.331935 13 C 3.584879 2.424522 1.438706 4.686303 12.113935 14 C 4.257577 3.346012 2.454999 3.765557 11.340362 15 C 4.253079 3.182200 2.853658 4.624183 12.016687 16 C 4.132147 3.710227 3.436279 5.559796 12.870884 17 C 4.744899 4.273128 4.387960 6.599940 13.659953 18 C 5.447330 4.458818 4.869541 6.839203 13.634626 19 C 5.504073 3.999281 4.453254 6.129395 12.869548 20 C 4.924739 3.311679 3.460417 5.026431 12.078983 21 C 5.697433 4.540604 3.750053 2.372088 9.903512 22 C 6.704384 5.796599 4.850105 1.338487 8.877918 23 C 8.477801 7.952547 6.834341 2.298776 7.751063 24 C 8.858944 7.980224 7.011386 1.336339 6.839417 25 C 10.277906 9.278870 8.371229 2.431993 5.371732 26 C 11.292263 10.453044 9.461628 3.706820 4.818507 27 C 12.604970 11.666328 10.724315 4.845300 3.498961 28 C 12.989682 11.833324 11.014451 5.045174 2.586923 29 C 12.125137 10.815578 10.099395 4.204244 3.501431 30 C 10.757307 9.499542 8.751121 2.823043 4.819460 31 C 14.391434 13.180073 12.394424 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862473 16.316181 33 H 2.145784 3.226914 2.126675 6.622166 14.075220 34 H 3.980590 4.113952 3.584930 5.766836 13.099554 35 H 6.247489 5.347675 5.870932 7.760526 14.301544 36 H 6.177942 4.665929 4.142964 2.547223 9.700473 37 H 9.214769 8.859632 7.686012 3.330747 7.686281 38 H 11.155672 10.523715 9.440584 4.061917 5.615964 39 H 13.413400 12.575784 11.583528 5.805089 3.479377 40 H 12.606737 11.149155 10.543060 4.840770 3.482956 41 H 10.143365 8.742524 8.102360 2.460188 5.636051 42 H 4.201603 2.489179 2.046214 4.763835 11.956545 43 H 4.001486 3.235007 2.078149 4.640120 11.908895 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456433 2.514204 0.000000 14 C 4.245288 3.200124 1.544920 0.000000 15 C 3.973096 3.591002 2.541299 1.558964 0.000000 16 C 4.072294 3.708318 3.553494 2.557672 1.394227 17 C 4.470839 4.657577 4.681670 3.821365 2.387438 18 C 4.834950 5.423817 5.064633 4.347324 2.788703 19 C 4.714333 5.315854 4.402740 3.845869 2.417547 20 C 4.263236 4.456836 3.136901 2.574681 1.390453 21 C 5.587769 4.608294 2.503479 1.470534 2.419465 22 C 6.775152 5.518556 3.581349 2.557864 3.598970 23 C 8.806245 7.219101 5.638884 4.715265 5.817282 24 C 8.978289 7.630364 5.692629 4.776312 5.735540 25 C 10.332508 9.055303 7.011597 6.142261 7.006703 26 C 11.456636 10.036597 8.126115 7.271987 8.210265 27 C 12.712951 11.355752 9.360304 8.528435 9.402704 28 C 12.953871 11.779714 9.619591 8.810672 9.554585 29 C 11.977186 10.962697 8.704437 7.910415 8.548422 30 C 10.638961 9.592487 7.365533 6.540513 7.221709 31 C 14.322545 13.186880 10.991165 10.203522 10.906530 32 H 1.077216 3.125191 4.439708 5.193972 4.714644 33 H 3.142306 1.075963 2.842588 3.314534 3.998480 34 H 4.274032 3.493370 3.788609 2.786637 2.173864 35 H 5.597839 6.364213 6.134616 5.427729 3.868800 36 H 5.834969 5.199097 2.905811 2.185326 2.663324 37 H 9.648175 7.950157 6.547650 5.658866 6.776449 38 H 11.446833 9.881661 8.164381 7.315460 8.345286 39 H 13.589744 12.147481 10.237280 9.412691 10.330580 40 H 12.350546 11.491276 9.156487 8.403658 8.920469 41 H 9.916850 9.034371 6.731666 5.930811 6.489252 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387572 1.379905 0.000000 20 C 2.391906 2.716883 2.365608 1.363599 0.000000 21 C 3.542972 4.673127 4.970192 4.258663 2.983871 22 C 4.480514 5.650858 6.067873 5.468173 4.272720 23 C 6.412580 7.605917 8.200536 7.762829 6.632987 24 C 6.523789 7.609632 7.973379 7.367831 6.278659 25 C 7.825331 8.822340 9.066326 8.399999 7.389371 26 C 8.938871 9.972381 10.310280 9.714082 8.695056 27 C 10.161135 11.131879 11.379071 10.738935 9.776877 28 C 10.400098 11.269733 11.346618 10.612490 9.732236 29 C 9.466694 10.272049 10.234268 9.428495 8.590211 30 C 8.145308 9.007761 9.037828 8.250186 7.342849 31 C 11.757826 12.579540 12.595303 11.841692 11.014325 32 H 4.716268 4.828579 5.022172 4.980112 4.792473 33 H 4.038729 5.140998 6.065577 6.014236 5.067448 34 H 1.079196 2.125190 3.391288 3.871891 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266678 8.465998 9.139035 8.772144 7.657683 38 H 8.977671 10.079420 10.555238 10.047902 8.986038 39 H 11.037471 12.032295 12.339887 11.742561 10.769481 40 H 9.884120 10.592009 10.414484 9.544387 8.797489 41 H 7.484936 8.279081 8.195821 7.334344 6.465834 42 H 4.063486 5.010440 5.097939 4.185102 2.940282 43 H 4.396269 5.620947 6.102285 5.462812 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009232 4.718661 3.011806 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396536 6.315679 5.203216 4.252525 2.784811 29 C 6.455073 5.535556 4.957466 3.746600 2.414207 30 C 5.092451 4.154861 3.785315 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680538 4.212844 32 H 6.495585 7.732785 9.823066 9.943980 11.274488 33 H 4.641715 5.310360 6.705443 7.293083 8.742453 34 H 3.872022 4.586397 6.223307 6.563958 7.929498 35 H 6.001621 7.057900 9.137976 8.878763 9.910470 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825853 3.477363 1.077254 2.228795 2.931844 38 H 6.189526 4.830583 2.704523 2.735815 2.158879 39 H 8.136264 6.858589 5.045118 4.639514 3.393917 40 H 6.934777 6.175673 5.899623 4.611858 3.394842 41 H 4.462714 3.765849 4.056708 2.659370 2.141743 42 H 2.688785 3.879960 6.077352 5.891526 7.085117 43 H 2.822328 3.551095 5.273411 5.467331 6.788736 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447025 3.708543 32 H 12.432402 13.669272 13.856631 12.833636 11.512439 33 H 9.611161 10.960873 11.502317 10.794605 9.422747 34 H 8.927989 10.205436 10.584647 9.764544 8.423528 35 H 11.150021 12.173039 12.087949 10.959492 9.817805 36 H 6.237209 7.306142 7.293620 6.204542 4.908578 37 H 2.875619 4.205864 5.250782 5.290071 4.303608 38 H 1.080314 2.124400 3.376123 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282730 9.431429 9.542937 8.529017 7.244360 43 H 7.790642 9.043882 9.407612 8.602453 7.276766 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921896 4.153819 0.000000 34 H 11.969129 4.998866 3.573117 0.000000 35 H 13.293195 5.619040 7.026581 4.250619 0.000000 36 H 8.609272 6.642656 5.407001 4.508191 5.822334 37 H 6.581021 10.682491 7.331706 6.968868 10.060712 38 H 4.567524 12.456766 9.351200 8.837649 11.423168 39 H 2.664813 14.566915 11.687118 11.013748 13.134763 40 H 2.667191 13.153014 11.410742 10.281937 11.082064 41 H 4.584259 10.742734 8.974714 7.876887 8.962913 42 H 10.865353 4.577600 3.827570 4.525554 6.132076 43 H 10.783316 5.145953 2.780425 4.435672 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589033 2.203974 0.000000 39 H 8.303761 4.647350 2.447166 0.000000 40 H 6.527469 6.311470 4.945257 4.291012 0.000000 41 H 4.100960 4.784411 4.287147 4.943902 2.473341 42 H 2.672375 7.047886 8.449440 10.360014 8.868496 43 H 3.377193 6.095181 7.739880 9.860289 9.135304 41 42 43 41 H 0.000000 42 H 6.508967 0.000000 43 H 6.764747 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): 0.3355174 0.0584718 0.0557015 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6069271373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5717210338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000054 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2422 2025. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3196 994. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000616 -0.000000232 -0.000000431 2 9 -0.000001822 0.000001801 0.000000705 3 9 0.000000156 -0.000000148 -0.000000026 4 8 -0.000001196 -0.000000096 -0.000000483 5 1 -0.000001355 0.000000447 -0.000000167 6 7 -0.000002203 -0.000000122 -0.000001105 7 7 -0.000001083 -0.000000334 -0.000000837 8 7 -0.000001287 -0.000000510 -0.000000850 9 7 0.000000639 -0.000000060 0.000000150 10 7 0.000003496 -0.000000509 0.000001049 11 6 -0.000001788 -0.000000142 -0.000000904 12 6 -0.000001900 -0.000000378 -0.000001025 13 6 -0.000000734 -0.000000587 -0.000000642 14 6 -0.000000719 0.000000103 -0.000000336 15 6 -0.000000752 0.000000653 -0.000000052 16 6 -0.000001253 0.000000975 0.000000241 17 6 -0.000001278 0.000001379 0.000000598 18 6 -0.000000624 0.000001615 0.000000937 19 6 -0.000000139 0.000000244 0.000000769 20 6 -0.000000136 0.000000799 0.000000303 21 6 0.000000064 -0.000000127 -0.000000401 22 6 0.000000042 -0.000000225 -0.000000006 23 6 -0.000000019 -0.000000214 -0.000000199 24 6 0.000000527 -0.000000384 0.000000286 25 6 0.000001244 -0.000000283 0.000000203 26 6 0.000001236 -0.000000398 0.000000136 27 6 0.000001812 -0.000000378 0.000000398 28 6 0.000002422 -0.000000437 0.000000612 29 6 0.000002369 -0.000000353 0.000000771 30 6 0.000001811 -0.000000339 0.000000523 31 6 0.000002995 -0.000000534 0.000000695 32 1 -0.000001843 -0.000000098 -0.000000818 33 1 -0.000002126 -0.000000400 -0.000001160 34 1 -0.000001693 0.000000915 0.000000105 35 1 -0.000000785 0.000001737 0.000001119 36 1 0.000000394 -0.000000030 0.000000093 37 1 -0.000000183 -0.000000303 -0.000000281 38 1 0.000000791 -0.000000455 -0.000000046 39 1 0.000001816 -0.000000538 0.000000298 40 1 0.000002858 -0.000000319 0.000000907 41 1 0.000001806 -0.000000190 0.000000554 42 1 -0.000000232 -0.000000651 -0.000000658 43 1 -0.000000714 -0.000000898 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000065 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 75 DE= 4.73D-11 DEPred=-1.21D-11 R=-3.92D+00 Trust test=-3.92D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00336 0.00541 0.00636 0.01036 Eigenvalues --- 0.01197 0.01261 0.01497 0.01638 0.01845 Eigenvalues --- 0.01880 0.01897 0.02028 0.02099 0.02114 Eigenvalues --- 0.02128 0.02153 0.02183 0.02189 0.02203 Eigenvalues --- 0.02231 0.02240 0.02255 0.02267 0.02294 Eigenvalues --- 0.02374 0.02461 0.02483 0.02507 0.02585 Eigenvalues --- 0.02669 0.03597 0.04699 0.05314 0.05532 Eigenvalues --- 0.05985 0.06158 0.06486 0.07372 0.07497 Eigenvalues --- 0.07922 0.08240 0.09250 0.12035 0.12888 Eigenvalues --- 0.14687 0.15500 0.15846 0.15926 0.15984 Eigenvalues --- 0.16007 0.16009 0.16022 0.16039 0.16129 Eigenvalues --- 0.16182 0.16643 0.19807 0.21947 0.22024 Eigenvalues --- 0.22900 0.23004 0.23220 0.23665 0.23714 Eigenvalues --- 0.23957 0.24281 0.24757 0.24863 0.24987 Eigenvalues --- 0.25132 0.25485 0.25848 0.26286 0.26798 Eigenvalues --- 0.28434 0.29815 0.33357 0.33732 0.34847 Eigenvalues --- 0.34903 0.35460 0.35560 0.35810 0.35869 Eigenvalues --- 0.35884 0.35928 0.35957 0.36114 0.36321 Eigenvalues --- 0.36425 0.36458 0.36868 0.38568 0.40830 Eigenvalues --- 0.41402 0.41594 0.42104 0.42684 0.42981 Eigenvalues --- 0.44131 0.45224 0.45558 0.46254 0.46591 Eigenvalues --- 0.46759 0.47184 0.47503 0.47843 0.49824 Eigenvalues --- 0.50834 0.52185 0.52550 0.52626 0.53283 Eigenvalues --- 0.54046 0.54929 0.55923 0.57084 0.57246 Eigenvalues --- 0.60813 0.66873 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.31610904D-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: 0.43108 0.56892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 -0.00000 0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 -0.00000 0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 -0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 0.00000 -0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R33 2.64382 0.00000 -0.00000 0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 -0.00000 0.00000 2.03571 R35 2.77398 -0.00000 -0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 -0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R40 2.64079 -0.00000 -0.00000 0.00000 -0.00000 2.64079 R41 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 -0.00000 0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 -0.00000 0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 A1 1.55299 0.00000 -0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 -0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 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0.08409 D59 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 -0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 -0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 -0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 -0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 0.00000 -0.04786 D71 0.09124 0.00000 -0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 -0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 -0.00000 -0.00000 -0.00000 -3.06620 D74 0.01690 0.00000 -0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 -0.00000 0.00000 0.00389 D76 3.13486 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.451104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337687 7.762973 2 9 0 -0.207799 7.359435 1.446862 3 9 0 3.021735 10.099792 4.842645 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031706 6 7 0 4.858088 6.236918 1.509921 7 7 0 4.811941 8.239444 2.552734 8 7 0 4.709560 7.232495 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913785 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050764 2.807211 13 6 0 4.458341 7.509259 4.837489 14 6 0 2.967654 7.287505 5.177277 15 6 0 2.070904 8.054732 4.158664 16 6 0 1.280508 7.344775 3.255833 17 6 0 0.549336 8.051922 2.318914 18 6 0 0.526647 9.444733 2.298547 19 6 0 1.345471 10.136876 3.167225 20 6 0 2.114410 9.440417 4.052142 21 6 0 2.615258 7.815126 6.503891 22 6 0 2.246373 7.099554 7.624131 23 6 0 1.783850 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071455 6.440555 12.146415 27 6 0 0.704649 6.915506 13.391570 28 6 0 0.535426 8.288953 13.586160 29 6 0 0.737168 9.179107 12.527206 30 6 0 1.103401 8.694037 11.286660 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644224 5.110472 3.323694 34 1 0 1.264715 6.266219 3.222202 35 1 0 -0.175289 9.935744 1.632001 36 1 0 2.629782 8.888798 6.625502 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203397 5.376442 12.014758 39 1 0 0.550184 6.231381 14.212716 40 1 0 0.605570 10.239828 12.682332 41 1 0 1.261120 9.371727 10.461055 42 1 0 4.739385 8.538942 5.022764 43 1 0 5.050561 6.842228 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785164 4.443821 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422272 4.155346 4.672534 7 N 6.496964 5.214898 3.451003 4.009650 4.629230 8 N 5.322984 5.310539 3.607584 2.866924 3.620322 9 N 2.596877 7.629711 4.726400 4.190859 4.239854 10 N 9.323482 14.581654 11.553471 11.685212 11.595349 11 C 7.248672 5.115624 4.649218 4.575084 5.106508 12 C 5.592798 5.283175 4.841936 3.006085 3.665723 13 C 4.268505 5.769893 2.962215 2.344129 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609682 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811161 19 C 6.703977 3.617524 2.370289 4.873354 4.830828 20 C 5.533268 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809548 2.853885 2.389925 2.687431 22 C 1.767370 6.652004 4.164046 2.855206 2.971541 23 C 1.682465 8.384746 6.577338 4.416872 4.349663 24 C 2.556178 8.525367 6.045842 4.883217 4.854748 25 C 3.983754 9.747538 7.049335 6.339125 6.286190 26 C 4.667258 10.814863 8.398729 7.279533 7.192877 27 C 6.042411 11.987730 9.412368 8.616455 8.521823 28 C 6.745811 12.197498 9.268760 9.106743 9.029346 29 C 6.300485 11.268460 8.069658 8.381694 8.332990 30 C 4.996058 10.016089 6.868878 7.002110 6.969853 31 C 8.168032 13.504368 10.512571 10.529585 10.444561 32 H 8.278354 5.361525 5.196855 5.586911 6.053720 33 H 5.056294 5.667668 5.461959 2.687076 3.342788 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190596 3.367873 3.646561 37 H 2.413312 9.150676 7.641179 5.187369 5.075188 38 H 4.375172 10.844545 8.778131 7.119589 7.019205 39 H 6.725655 12.837993 10.434145 9.396027 9.285059 40 H 7.133312 11.627297 8.204764 9.012855 8.976905 41 H 4.949787 9.352150 5.932653 6.575014 6.575294 42 H 4.902221 6.217149 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765557 11.340362 15 C 4.253079 3.182203 2.853657 4.624188 12.016695 16 C 4.132147 3.710229 3.436278 5.559804 12.870896 17 C 4.744898 4.273130 4.387958 6.599949 13.659969 18 C 5.447329 4.458820 4.869540 6.839212 13.634643 19 C 5.504072 3.999283 4.453253 6.129401 12.869561 20 C 4.924739 3.311681 3.460417 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372088 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751062 24 C 8.858943 7.980222 7.011382 1.336339 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014447 5.045174 2.586923 29 C 12.125140 10.815583 10.099397 4.204245 3.501431 30 C 10.757311 9.499547 8.751125 2.823044 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075215 34 H 3.980590 4.113954 3.584929 5.766842 13.099564 35 H 6.247488 5.347676 5.870931 7.760536 14.301564 36 H 6.177943 4.665931 4.142965 2.547222 9.700473 37 H 9.214767 8.859630 7.686007 3.330747 7.686278 38 H 11.155661 10.523700 9.440567 4.061915 5.615964 39 H 13.413391 12.575773 11.583513 5.805088 3.479377 40 H 12.606743 11.149164 10.543067 4.840771 3.482956 41 H 10.143372 8.742536 8.102370 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657574 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714334 5.315852 4.402739 3.845868 2.417546 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581346 2.557864 3.598974 23 C 8.806244 7.219097 5.638878 4.715265 5.817287 24 C 8.978289 7.630361 5.692624 4.776312 5.735546 25 C 10.332507 9.055300 7.011591 6.142261 7.006709 26 C 11.456630 10.036587 8.126101 7.271986 8.210275 27 C 12.712945 11.355743 9.360291 8.528434 9.402714 28 C 12.953871 11.779710 9.619586 8.810673 9.554592 29 C 11.977190 10.962699 8.704440 7.910416 8.548424 30 C 10.638965 9.592490 7.365537 6.540515 7.221710 31 C 14.322544 13.186876 10.991160 10.203523 10.906537 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788608 2.786637 2.173864 35 H 5.597840 6.364210 6.134615 5.427729 3.868801 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648174 7.950154 6.547645 5.658866 6.776455 38 H 11.446823 9.881646 8.164359 7.315457 8.345299 39 H 13.589735 12.147469 10.237262 9.412689 10.330593 40 H 12.350554 11.491281 9.156496 8.403660 8.920469 41 H 9.916860 9.034379 6.731679 5.930814 6.489249 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387572 1.379905 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258665 2.983872 22 C 4.480520 5.650865 6.067880 5.468178 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278664 25 C 7.825341 8.822353 9.066340 8.400008 7.389377 26 C 8.938890 9.972406 10.310305 9.714099 8.695066 27 C 10.161154 11.131903 11.379096 10.738953 9.776887 28 C 10.400109 11.269748 11.346634 10.612502 9.732243 29 C 9.466697 10.272052 10.234272 9.428499 8.590215 30 C 8.145309 9.007762 9.037829 8.250188 7.342852 31 C 11.757837 12.579555 12.595319 11.841704 11.014333 32 H 4.716271 4.828583 5.022175 4.980115 4.792476 33 H 4.038725 5.140994 6.065573 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871890 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843013 3.894462 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657688 38 H 8.977697 10.079454 10.555270 10.047923 8.986050 39 H 11.037495 12.032327 12.339919 11.742582 10.769493 40 H 9.884116 10.592004 10.414480 9.544387 8.797491 41 H 7.484927 8.279069 8.195810 7.334338 6.465832 42 H 4.063485 5.010439 5.097938 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718660 3.011806 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310357 6.705437 7.293079 8.742448 34 H 3.872023 4.586402 6.223316 6.563967 7.929506 35 H 6.001624 7.057907 9.137990 8.878777 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704524 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879956 6.077345 5.891520 7.085110 43 H 2.822327 3.551089 5.273401 5.467322 6.788726 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611149 10.960863 11.502312 10.794605 9.422749 34 H 8.928007 10.205454 10.584656 9.764544 8.423527 35 H 11.150050 12.173068 12.087968 10.959497 9.817807 36 H 6.237207 7.306141 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542931 8.529021 7.244366 43 H 7.790619 9.043861 9.407602 8.602455 7.276770 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969138 4.998870 3.573112 0.000000 35 H 13.293215 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407000 4.508191 5.822334 37 H 6.581018 10.682491 7.331701 6.968878 10.060726 38 H 4.567524 12.456758 9.351183 8.837675 11.423207 39 H 2.664813 14.566908 11.687104 11.013771 13.134801 40 H 2.667191 13.153022 11.410746 10.281931 11.082059 41 H 4.584259 10.742744 8.974720 7.876877 8.962900 42 H 10.865347 4.577599 3.827571 4.525552 6.132075 43 H 10.783307 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589028 2.203977 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449414 10.359993 8.868508 43 H 3.377194 6.095172 7.739846 9.860262 9.135315 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764764 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066390003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714328997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3142 3021. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000583 -0.000000200 -0.000000447 2 9 -0.000001808 0.000001820 0.000000755 3 9 0.000000294 -0.000000032 0.000000091 4 8 -0.000001203 0.000000045 -0.000000461 5 1 -0.000001362 0.000000424 -0.000000190 6 7 -0.000002250 -0.000000172 -0.000001054 7 7 -0.000001138 -0.000000326 -0.000000756 8 7 -0.000001240 -0.000000436 -0.000000852 9 7 0.000000628 -0.000000058 0.000000123 10 7 0.000003482 -0.000000525 0.000001007 11 6 -0.000001751 -0.000000203 -0.000000870 12 6 -0.000001901 -0.000000353 -0.000001093 13 6 -0.000000704 -0.000000570 -0.000000761 14 6 -0.000000615 -0.000000031 -0.000000409 15 6 -0.000000777 0.000000548 0.000000032 16 6 -0.000001267 0.000000926 0.000000254 17 6 -0.000001252 0.000001421 0.000000586 18 6 -0.000000629 0.000001576 0.000000940 19 6 -0.000000251 0.000000373 0.000000628 20 6 -0.000000256 0.000000687 0.000000252 21 6 0.000000007 -0.000000074 -0.000000239 22 6 0.000000009 -0.000000233 -0.000000049 23 6 -0.000000044 -0.000000253 -0.000000142 24 6 0.000000594 -0.000000369 0.000000127 25 6 0.000001225 -0.000000305 0.000000244 26 6 0.000001215 -0.000000412 0.000000189 27 6 0.000001800 -0.000000443 0.000000361 28 6 0.000002391 -0.000000416 0.000000659 29 6 0.000002401 -0.000000348 0.000000735 30 6 0.000001823 -0.000000270 0.000000521 31 6 0.000003020 -0.000000510 0.000000764 32 1 -0.000001849 -0.000000085 -0.000000818 33 1 -0.000002104 -0.000000397 -0.000001180 34 1 -0.000001684 0.000000936 0.000000076 35 1 -0.000000751 0.000001716 0.000001149 36 1 0.000000412 -0.000000064 0.000000073 37 1 -0.000000176 -0.000000300 -0.000000285 38 1 0.000000770 -0.000000448 -0.000000049 39 1 0.000001801 -0.000000533 0.000000295 40 1 0.000002869 -0.000000312 0.000000914 41 1 0.000001825 -0.000000203 0.000000557 42 1 -0.000000233 -0.000000687 -0.000000661 43 1 -0.000000741 -0.000000904 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003482 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000043 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 76 DE= -4.50D-11 DEPred=-1.45D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00365 0.00526 0.00623 0.01027 Eigenvalues --- 0.01189 0.01256 0.01505 0.01637 0.01844 Eigenvalues --- 0.01879 0.01894 0.02023 0.02099 0.02113 Eigenvalues --- 0.02127 0.02156 0.02183 0.02188 0.02205 Eigenvalues --- 0.02231 0.02241 0.02255 0.02267 0.02294 Eigenvalues --- 0.02379 0.02466 0.02483 0.02507 0.02591 Eigenvalues --- 0.02670 0.03612 0.04673 0.05298 0.05542 Eigenvalues --- 0.05850 0.06142 0.06468 0.07395 0.07509 Eigenvalues --- 0.07917 0.08239 0.09239 0.11992 0.12878 Eigenvalues --- 0.14762 0.15512 0.15832 0.15928 0.15985 Eigenvalues --- 0.16007 0.16009 0.16021 0.16040 0.16127 Eigenvalues --- 0.16177 0.16669 0.19835 0.21994 0.22094 Eigenvalues --- 0.22861 0.23000 0.23157 0.23682 0.23716 Eigenvalues --- 0.23962 0.24294 0.24747 0.24861 0.24982 Eigenvalues --- 0.25136 0.25489 0.25848 0.26287 0.26782 Eigenvalues --- 0.28450 0.29842 0.33379 0.33756 0.34841 Eigenvalues --- 0.34908 0.35462 0.35544 0.35807 0.35866 Eigenvalues --- 0.35882 0.35926 0.35956 0.36121 0.36320 Eigenvalues --- 0.36424 0.36459 0.36865 0.38478 0.40841 Eigenvalues --- 0.41399 0.41587 0.42085 0.42691 0.42982 Eigenvalues --- 0.44149 0.45207 0.45583 0.46259 0.46591 Eigenvalues --- 0.46748 0.47192 0.47499 0.47821 0.49814 Eigenvalues --- 0.50805 0.52210 0.52504 0.52623 0.53316 Eigenvalues --- 0.53928 0.54874 0.55925 0.57073 0.57187 Eigenvalues --- 0.60814 0.66727 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.21612547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10250493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 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2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08272 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.10126 D64 0.09437 -0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08059 -0.00000 0.00000 -0.00000 -0.00000 -3.08059 D80 0.06183 -0.00000 0.00000 -0.00000 -0.00000 0.06183 D81 0.07220 -0.00000 0.00000 -0.00000 -0.00000 0.07220 D82 -3.06857 0.00000 0.00000 -0.00000 -0.00000 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.540427D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337686 7.762973 2 9 0 -0.207802 7.359434 1.446866 3 9 0 3.021738 10.099792 4.842644 4 8 0 2.778005 5.894571 5.090835 5 1 0 1.833370 5.707139 5.031708 6 7 0 4.858088 6.236919 1.509919 7 7 0 4.811940 8.239445 2.552733 8 7 0 4.709561 7.232496 3.448183 9 7 0 1.913368 7.710854 8.767357 10 7 0 -0.152260 9.184179 15.913783 11 6 0 4.902500 7.589926 1.410660 12 6 0 4.726648 6.050765 2.807209 13 6 0 4.458343 7.509259 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280507 7.344775 3.255835 17 6 0 0.549334 8.051921 2.318917 18 6 0 0.526645 9.444732 2.298551 19 6 0 1.345470 10.136875 3.167227 20 6 0 2.114411 9.440416 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246375 7.099553 7.624132 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071453 6.440555 12.146414 27 6 0 0.704646 6.915507 13.391569 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737168 9.179107 12.527205 30 6 0 1.103402 8.694037 11.286660 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010952 8.109757 0.473426 33 1 0 4.644225 5.110473 3.323692 34 1 0 1.264715 6.266218 3.222204 35 1 0 -0.175292 9.935744 1.632006 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203394 5.376442 12.014758 39 1 0 0.550179 6.231382 14.212715 40 1 0 0.605572 10.239828 12.682331 41 1 0 1.261123 9.371727 10.461055 42 1 0 4.739387 8.538941 5.022763 43 1 0 5.050563 6.842228 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067178 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443822 4.554488 0.964864 0.000000 6 N 6.840546 5.189148 5.422270 4.155346 4.672534 7 N 6.496965 5.214899 3.451001 4.009650 4.629230 8 N 5.322985 5.310540 3.607583 2.866924 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239852 10 N 9.323482 14.581648 11.553472 11.685212 11.595348 11 C 7.248673 5.115626 4.649216 4.575084 5.106509 12 C 5.592800 5.283176 4.841934 3.006086 3.665724 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312230 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384743 6.577339 4.416873 4.349662 24 C 2.556178 8.525364 6.045844 4.883217 4.854747 25 C 3.983755 9.747534 7.049337 6.339126 6.286188 26 C 4.667259 10.814859 8.398731 7.279534 7.192876 27 C 6.042411 11.987726 9.412370 8.616456 8.521822 28 C 6.745812 12.197493 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332989 30 C 4.996058 10.016085 6.868879 7.002111 6.969852 31 C 8.168032 13.504363 10.512572 10.529586 10.444559 32 H 8.278355 5.361527 5.196853 5.586911 6.053721 33 H 5.056296 5.667669 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033523 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150673 7.641181 5.187370 5.075187 38 H 4.375173 10.844541 8.778133 7.119591 7.019204 39 H 6.725655 12.837988 10.434147 9.396028 9.285058 40 H 7.133312 11.627293 8.204765 9.012855 8.976904 41 H 4.949786 9.352147 5.932654 6.575014 6.575293 42 H 4.902222 6.217150 2.327878 3.293076 4.057600 43 H 3.936375 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132148 3.710230 3.436279 5.559802 12.870892 17 C 4.744899 4.273131 4.387959 6.599947 13.659965 18 C 5.447329 4.458821 4.869541 6.839209 13.634638 19 C 5.504071 3.999282 4.453253 6.129399 12.869558 20 C 4.924739 3.311680 3.460416 5.026435 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796600 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292258 10.453037 9.461619 3.706819 4.818507 27 C 12.604966 11.666321 10.724307 4.845299 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125141 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394422 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075218 34 H 3.980591 4.113955 3.584930 5.766840 13.099561 35 H 6.247489 5.347678 5.870932 7.760533 14.301557 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686010 3.330747 7.686279 38 H 11.155664 10.523703 9.440569 4.061916 5.615964 39 H 13.413393 12.575775 11.583516 5.805088 3.479377 40 H 12.606743 11.149163 10.543068 4.840771 3.482956 41 H 10.143372 8.742535 8.102370 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640116 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064633 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219100 5.638880 4.715266 5.817287 24 C 8.978290 7.630363 5.692626 4.776313 5.735545 25 C 10.332508 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036590 8.126103 7.271987 8.210274 27 C 12.712947 11.355745 9.360293 8.528435 9.402713 28 C 12.953871 11.779712 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638965 9.592491 7.365538 6.540515 7.221709 31 C 14.322545 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597842 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648176 7.950156 6.547647 5.658867 6.776454 38 H 11.446825 9.881649 8.164362 7.315459 8.345298 39 H 13.589737 12.147472 10.237265 9.412690 10.330592 40 H 12.350553 11.491282 9.156496 8.403660 8.920467 41 H 9.916859 9.034379 6.731679 5.930813 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272722 23 C 6.412589 7.605927 8.200545 7.762835 6.632991 24 C 6.523797 7.609641 7.973389 7.367837 6.278664 25 C 7.825338 8.822350 9.066336 8.400006 7.389376 26 C 8.938888 9.972403 10.310301 9.714096 8.695065 27 C 10.161151 11.131900 11.379092 10.738950 9.776885 28 C 10.400107 11.269744 11.346630 10.612499 9.732242 29 C 9.466694 10.272049 10.234268 9.428496 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757834 12.579551 12.595314 11.841701 11.014331 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266687 8.466008 9.139045 8.772150 7.657688 38 H 8.977695 10.079450 10.555267 10.047921 8.986049 39 H 11.037492 12.032323 12.339914 11.742579 10.769491 40 H 9.884114 10.592000 10.414476 9.544384 8.797489 41 H 7.484925 8.279066 8.195807 7.334336 6.465831 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620948 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586400 6.223314 6.563965 7.929504 35 H 6.001623 7.057905 9.137987 8.878773 9.910481 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704524 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077347 5.891521 7.085112 43 H 2.822328 3.551091 5.273404 5.467324 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432399 13.669270 13.856632 12.833641 11.512444 33 H 9.611153 10.960866 11.502314 10.794607 9.422750 34 H 8.928005 10.205451 10.584653 9.764542 8.423525 35 H 11.150045 12.173063 12.087962 10.959492 9.817802 36 H 6.237207 7.306141 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282715 9.431415 9.542932 8.529022 7.244366 43 H 7.790623 9.043865 9.407605 8.602457 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998871 3.573113 0.000000 35 H 13.293208 5.619045 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682493 7.331704 6.968876 10.060722 38 H 4.567524 12.456760 9.351187 8.837673 11.423202 39 H 2.664813 14.566910 11.687107 11.013769 13.134796 40 H 2.667191 13.153021 11.410747 10.281929 11.082054 41 H 4.584259 10.742743 8.974721 7.876875 8.962896 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783310 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527473 6.311467 4.945257 4.291012 0.000000 41 H 4.100966 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449417 10.359996 8.868508 43 H 3.377194 6.095175 7.739850 9.860266 9.135316 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764765 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066092271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714031277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2915 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3150 3028. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 1 cycles NFock= 1 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 -0.000000604 -0.000000165 -0.000000417 2 9 -0.000001809 0.000001776 0.000000673 3 9 0.000000253 -0.000000035 0.000000171 4 8 -0.000001246 0.000000055 -0.000000434 5 1 -0.000001307 0.000000439 -0.000000215 6 7 -0.000002195 -0.000000207 -0.000001059 7 7 -0.000001135 -0.000000320 -0.000000780 8 7 -0.000001287 -0.000000429 -0.000000877 9 7 0.000000609 -0.000000213 0.000000139 10 7 0.000003510 -0.000000534 0.000001077 11 6 -0.000001702 -0.000000183 -0.000000844 12 6 -0.000001941 -0.000000367 -0.000001063 13 6 -0.000000707 -0.000000544 -0.000000704 14 6 -0.000000737 -0.000000075 -0.000000377 15 6 -0.000000718 0.000000580 0.000000094 16 6 -0.000001242 0.000000924 0.000000248 17 6 -0.000001278 0.000001348 0.000000639 18 6 -0.000000713 0.000001374 0.000000778 19 6 -0.000000120 0.000000847 0.000000772 20 6 -0.000000230 0.000000463 0.000000246 21 6 -0.000000067 -0.000000116 -0.000000032 22 6 0.000000065 -0.000000110 -0.000000193 23 6 0.000000003 -0.000000285 -0.000000220 24 6 0.000000625 -0.000000151 0.000000050 25 6 0.000001219 -0.000000317 0.000000237 26 6 0.000001254 -0.000000405 0.000000179 27 6 0.000001835 -0.000000363 0.000000403 28 6 0.000002388 -0.000000399 0.000000676 29 6 0.000002354 -0.000000395 0.000000778 30 6 0.000001766 -0.000000270 0.000000523 31 6 0.000003033 -0.000000543 0.000000617 32 1 -0.000001834 -0.000000089 -0.000000821 33 1 -0.000002116 -0.000000386 -0.000001182 34 1 -0.000001687 0.000000935 0.000000077 35 1 -0.000000762 0.000001741 0.000001079 36 1 0.000000406 -0.000000141 0.000000057 37 1 -0.000000167 -0.000000312 -0.000000271 38 1 0.000000794 -0.000000456 -0.000000050 39 1 0.000001834 -0.000000538 0.000000291 40 1 0.000002852 -0.000000333 0.000000900 41 1 0.000001797 -0.000000212 0.000000555 42 1 -0.000000241 -0.000000703 -0.000000679 43 1 -0.000000752 -0.000000889 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000088 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 77 Trust test= 0.00D+00 RLast= 6.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00289 0.00526 0.00639 0.01030 Eigenvalues --- 0.01189 0.01263 0.01494 0.01654 0.01845 Eigenvalues --- 0.01850 0.01889 0.02034 0.02106 0.02115 Eigenvalues --- 0.02130 0.02134 0.02181 0.02192 0.02197 Eigenvalues --- 0.02231 0.02242 0.02255 0.02275 0.02291 Eigenvalues --- 0.02423 0.02462 0.02483 0.02509 0.02560 Eigenvalues --- 0.02675 0.03601 0.04690 0.05295 0.05539 Eigenvalues --- 0.05998 0.06268 0.06625 0.07332 0.07612 Eigenvalues --- 0.07928 0.08262 0.09256 0.11996 0.12886 Eigenvalues --- 0.14749 0.15466 0.15860 0.15938 0.15986 Eigenvalues --- 0.16007 0.16008 0.16022 0.16037 0.16132 Eigenvalues --- 0.16178 0.16676 0.19752 0.21818 0.22017 Eigenvalues --- 0.22872 0.23003 0.23546 0.23658 0.23709 Eigenvalues --- 0.23938 0.24250 0.24778 0.24871 0.24983 Eigenvalues --- 0.25182 0.25488 0.25843 0.26273 0.26822 Eigenvalues --- 0.28461 0.29788 0.33292 0.33577 0.34822 Eigenvalues --- 0.34896 0.35460 0.35550 0.35806 0.35870 Eigenvalues --- 0.35886 0.35926 0.35956 0.36113 0.36319 Eigenvalues --- 0.36431 0.36453 0.36852 0.38728 0.40822 Eigenvalues --- 0.41301 0.41572 0.42163 0.42685 0.42982 Eigenvalues --- 0.44099 0.45278 0.45579 0.46257 0.46585 Eigenvalues --- 0.46721 0.47183 0.47508 0.47796 0.49810 Eigenvalues --- 0.50769 0.52192 0.52511 0.52684 0.53365 Eigenvalues --- 0.53992 0.54875 0.56068 0.57033 0.57418 Eigenvalues --- 0.60856 0.66925 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.14877058D-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: 0.01124 0.98876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 -0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 -0.00000 0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 -0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 0.00000 2.59307 R5 1.82333 -0.00000 -0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 -0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 0.00000 2.48906 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 -0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 0.00000 2.71876 R13 2.52937 0.00000 -0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 -0.00000 0.00000 -0.00000 2.52532 R15 2.18998 0.00000 -0.00000 0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 0.00000 2.03564 R17 2.03328 -0.00000 -0.00000 0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 0.00000 2.91948 R19 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 0.00000 2.05626 R21 2.94602 -0.00000 -0.00000 0.00000 -0.00000 2.94602 R22 2.77891 0.00000 -0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 -0.00000 0.00000 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1.78476 -0.00000 -0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 0.00000 1.91565 A6 2.10569 0.00000 -0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 -0.00000 0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 0.00000 2.12167 A12 1.92474 0.00000 -0.00000 0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 -0.00000 0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 0.00000 2.13922 A15 1.93185 0.00000 -0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 -0.00000 0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 -0.00000 0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 -0.00000 0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 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0.00000 0.00000 3.13486 D77 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08058 D80 0.06183 0.00000 0.00000 0.00000 0.00000 0.06183 D81 0.07220 0.00000 0.00000 0.00000 0.00000 0.07220 D82 -3.06857 0.00000 0.00000 0.00000 0.00000 -3.06857 D83 -3.13836 -0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 -0.00000 -0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 -0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D94 -0.00435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D97 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 -0.00000 0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.365668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207801 7.359435 1.446864 3 9 0 3.021737 10.099792 4.842644 4 8 0 2.778004 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031707 6 7 0 4.858088 6.236919 1.509920 7 7 0 4.811941 8.239445 2.552733 8 7 0 4.709560 7.232495 3.448184 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589925 1.410660 12 6 0 4.726648 6.050765 2.807210 13 6 0 4.458342 7.509259 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280508 7.344775 3.255834 17 6 0 0.549335 8.051922 2.318915 18 6 0 0.526646 9.444733 2.298549 19 6 0 1.345471 10.136875 3.167226 20 6 0 2.114411 9.440416 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071455 6.440555 12.146415 27 6 0 0.704648 6.915506 13.391570 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737167 9.179107 12.527205 30 6 0 1.103400 8.694037 11.286660 31 6 0 0.155959 8.783332 14.871025 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644224 5.110472 3.323693 34 1 0 1.264715 6.266219 3.222203 35 1 0 -0.175290 9.935745 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203397 5.376442 12.014759 39 1 0 0.550183 6.231382 14.212716 40 1 0 0.605569 10.239828 12.682331 41 1 0 1.261119 9.371727 10.461054 42 1 0 4.739386 8.538941 5.022763 43 1 0 5.050562 6.842228 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554488 0.964864 0.000000 6 N 6.840546 5.189147 5.422271 4.155346 4.672535 7 N 6.496965 5.214899 3.451002 4.009650 4.629230 8 N 5.322985 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553472 11.685212 11.595348 11 C 7.248673 5.115625 4.649217 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983755 9.747536 7.049336 6.339126 6.286189 26 C 4.667259 10.814861 8.398731 7.279534 7.192877 27 C 6.042411 11.987729 9.412370 8.616456 8.521823 28 C 6.745812 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268458 8.069659 8.381694 8.332989 30 C 4.996058 10.016086 6.868879 7.002111 6.969852 31 C 8.168032 13.504366 10.512572 10.529586 10.444560 32 H 8.278355 5.361526 5.196854 5.586911 6.053721 33 H 5.056296 5.667668 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150675 7.641180 5.187370 5.075187 38 H 4.375173 10.844544 8.778133 7.119590 7.019205 39 H 6.725655 12.837991 10.434147 9.396028 9.285059 40 H 7.133312 11.627294 8.204765 9.012855 8.976904 41 H 4.949786 9.352148 5.932654 6.575014 6.575293 42 H 4.902222 6.217150 2.327878 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273130 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869541 6.839211 13.634640 19 C 5.504071 3.999282 4.453253 6.129400 12.869559 20 C 4.924739 3.311680 3.460416 5.026435 12.078989 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796600 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453036 9.461618 3.706819 4.818507 27 C 12.604965 11.666321 10.724306 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125140 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247489 5.347677 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686009 3.330747 7.686279 38 H 11.155663 10.523702 9.440568 4.061915 5.615964 39 H 13.413392 12.575774 11.583514 5.805088 3.479377 40 H 12.606743 11.149163 10.543068 4.840771 3.482956 41 H 10.143372 8.742536 8.102371 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219099 5.638880 4.715266 5.817287 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332508 9.055301 7.011593 6.142262 7.006709 26 C 11.456631 10.036589 8.126102 7.271987 8.210275 27 C 12.712946 11.355744 9.360292 8.528435 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704440 7.910416 8.548424 30 C 10.638966 9.592491 7.365537 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648175 7.950156 6.547646 5.658867 6.776455 38 H 11.446824 9.881648 8.164361 7.315458 8.345299 39 H 13.589736 12.147471 10.237264 9.412690 10.330593 40 H 12.350553 11.491282 9.156496 8.403660 8.920468 41 H 9.916860 9.034379 6.731680 5.930814 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605928 8.200546 7.762836 6.632992 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825340 8.822352 9.066338 8.400007 7.389376 26 C 8.938889 9.972405 10.310304 9.714098 8.695066 27 C 10.161153 11.131902 11.379094 10.738951 9.776886 28 C 10.400108 11.269746 11.346632 10.612500 9.732243 29 C 9.466695 10.272050 10.234270 9.428497 8.590214 30 C 8.145307 9.007760 9.037827 8.250187 7.342851 31 C 11.757836 12.579553 12.595317 11.841702 11.014332 32 H 4.716271 4.828583 5.022176 4.980114 4.792476 33 H 4.038725 5.140994 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772151 7.657689 38 H 8.977697 10.079453 10.555269 10.047922 8.986050 39 H 11.037494 12.032326 12.339917 11.742581 10.769492 40 H 9.884115 10.592001 10.414477 9.544385 8.797489 41 H 7.484925 8.279067 8.195808 7.334337 6.465831 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742450 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137988 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704524 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077347 5.891521 7.085111 43 H 2.822327 3.551090 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432399 13.669269 13.856632 12.833641 11.512444 33 H 9.611151 10.960865 11.502313 10.794607 9.422750 34 H 8.928007 10.205453 10.584655 9.764543 8.423526 35 H 11.150048 12.173066 12.087964 10.959493 9.817804 36 H 6.237207 7.306141 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282714 9.431414 9.542931 8.529022 7.244366 43 H 7.790621 9.043863 9.407604 8.602457 7.276771 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293211 5.619045 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682492 7.331703 6.968877 10.060724 38 H 4.567524 12.456759 9.351185 8.837675 11.423205 39 H 2.664813 14.566909 11.687106 11.013771 13.134799 40 H 2.667191 13.153021 11.410747 10.281929 11.082055 41 H 4.584259 10.742743 8.974721 7.876875 8.962897 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449415 10.359994 8.868508 43 H 3.377194 6.095174 7.739848 9.860264 9.135316 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764766 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065903178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713842183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2298 1484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 1 cycles NFock= 1 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 -0.000000640 -0.000000121 -0.000000225 2 9 -0.000001855 0.000001761 0.000000712 3 9 0.000000417 0.000000070 0.000000215 4 8 -0.000001234 0.000000073 -0.000000472 5 1 -0.000001333 0.000000424 -0.000000203 6 7 -0.000002247 -0.000000177 -0.000001083 7 7 -0.000001136 -0.000000331 -0.000000709 8 7 -0.000001239 -0.000000442 -0.000000860 9 7 0.000000631 -0.000000265 0.000000186 10 7 0.000003480 -0.000000550 0.000000935 11 6 -0.000001771 -0.000000224 -0.000000895 12 6 -0.000001902 -0.000000322 -0.000001060 13 6 -0.000000678 -0.000000574 -0.000000751 14 6 -0.000000686 -0.000000056 -0.000000278 15 6 -0.000000564 0.000000329 0.000000232 16 6 -0.000001277 0.000000867 0.000000199 17 6 -0.000001321 0.000001368 0.000000566 18 6 -0.000000834 0.000001191 0.000000753 19 6 -0.000000227 0.000001373 0.000000627 20 6 -0.000000200 0.000000302 0.000000291 21 6 -0.000000071 -0.000000129 -0.000000000 22 6 0.000000068 -0.000000174 -0.000000162 23 6 -0.000000002 -0.000000198 -0.000000330 24 6 0.000000627 -0.000000253 -0.000000049 25 6 0.000001233 -0.000000338 0.000000230 26 6 0.000001211 -0.000000399 0.000000102 27 6 0.000001785 -0.000000565 0.000000317 28 6 0.000002418 -0.000000479 0.000000565 29 6 0.000002453 -0.000000272 0.000000625 30 6 0.000001870 -0.000000318 0.000000489 31 6 0.000002949 -0.000000398 0.000001056 32 1 -0.000001853 -0.000000077 -0.000000827 33 1 -0.000002103 -0.000000398 -0.000001182 34 1 -0.000001688 0.000000932 0.000000087 35 1 -0.000000778 0.000001758 0.000001104 36 1 0.000000412 -0.000000156 0.000000050 37 1 -0.000000159 -0.000000211 -0.000000341 38 1 0.000000747 -0.000000410 -0.000000040 39 1 0.000001776 -0.000000533 0.000000314 40 1 0.000002877 -0.000000290 0.000000937 41 1 0.000001838 -0.000000217 0.000000593 42 1 -0.000000234 -0.000000693 -0.000000671 43 1 -0.000000760 -0.000000880 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003480 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000058 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 78 DE= -3.87D-11 DEPred=-2.37D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 3.26D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00134 0.00359 0.00478 0.00608 0.00935 Eigenvalues --- 0.01175 0.01254 0.01491 0.01621 0.01837 Eigenvalues --- 0.01856 0.01889 0.01994 0.02082 0.02112 Eigenvalues --- 0.02124 0.02165 0.02174 0.02184 0.02200 Eigenvalues --- 0.02231 0.02246 0.02255 0.02274 0.02304 Eigenvalues --- 0.02378 0.02471 0.02482 0.02506 0.02638 Eigenvalues --- 0.02668 0.03586 0.04629 0.05242 0.05563 Eigenvalues --- 0.05601 0.06190 0.06424 0.07466 0.07684 Eigenvalues --- 0.07938 0.08235 0.09217 0.12091 0.12880 Eigenvalues --- 0.14835 0.15533 0.15783 0.15932 0.15986 Eigenvalues --- 0.16007 0.16010 0.16021 0.16048 0.16132 Eigenvalues --- 0.16180 0.16670 0.19998 0.22003 0.22288 Eigenvalues --- 0.22702 0.23008 0.23230 0.23698 0.23732 Eigenvalues --- 0.24025 0.24314 0.24721 0.24841 0.24985 Eigenvalues --- 0.25168 0.25512 0.25852 0.26286 0.26762 Eigenvalues --- 0.28497 0.29896 0.33352 0.33821 0.34892 Eigenvalues --- 0.34981 0.35461 0.35508 0.35808 0.35854 Eigenvalues --- 0.35882 0.35934 0.35960 0.36120 0.36347 Eigenvalues --- 0.36414 0.36479 0.36750 0.38031 0.40786 Eigenvalues --- 0.41497 0.41618 0.42335 0.42723 0.42982 Eigenvalues --- 0.44095 0.45137 0.45664 0.46258 0.46616 Eigenvalues --- 0.46751 0.47217 0.47519 0.47872 0.49866 Eigenvalues --- 0.50917 0.52239 0.52536 0.52626 0.53281 Eigenvalues --- 0.53872 0.54889 0.55768 0.56980 0.57304 Eigenvalues --- 0.60655 0.65800 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.62148416D-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: 0.61633 0.38367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 -0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 -0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 -0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 -0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 -0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 -0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 -0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 -0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 -0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 -0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 -0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 -0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 -0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 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0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D96 3.14113 -0.00000 -0.00000 0.00000 0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.526370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234386 5.337689 7.762972 2 9 0 -0.207778 7.359431 1.446832 3 9 0 3.021716 10.099796 4.842647 4 8 0 2.777991 5.894574 5.090835 5 1 0 1.833356 5.707143 5.031702 6 7 0 4.858098 6.236916 1.509934 7 7 0 4.811943 8.239444 2.552742 8 7 0 4.709557 7.232497 3.448194 9 7 0 1.913354 7.710856 8.767357 10 7 0 -0.152234 9.184173 15.913796 11 6 0 4.902511 7.589921 1.410671 12 6 0 4.726649 6.050764 2.807223 13 6 0 4.458329 7.509264 4.837496 14 6 0 2.967640 7.287509 5.177276 15 6 0 2.070897 8.054734 4.158657 16 6 0 1.280511 7.344774 3.255818 17 6 0 0.549346 8.051920 2.318891 18 6 0 0.526654 9.444730 2.298525 19 6 0 1.345468 10.136876 3.167211 20 6 0 2.114400 9.440418 4.052135 21 6 0 2.615240 7.815129 6.503889 22 6 0 2.246359 7.099556 7.624130 23 6 0 1.783849 5.497920 9.376053 24 6 0 1.659220 6.840550 9.749083 25 6 0 1.273358 7.321748 11.081140 26 6 0 1.071456 6.440553 12.146417 27 6 0 0.704655 6.915503 13.391574 28 6 0 0.535437 8.288951 13.586167 29 6 0 0.737178 9.179105 12.527214 30 6 0 1.103406 8.694036 11.286666 31 6 0 0.155978 8.783327 14.871035 32 1 0 5.010970 8.109750 0.473436 33 1 0 4.644223 5.110473 3.323707 34 1 0 1.264722 6.266218 3.222187 35 1 0 -0.175275 9.935741 1.631970 36 1 0 2.629759 8.888801 6.625500 37 1 0 1.621464 4.624660 9.985582 38 1 0 1.203393 5.376440 12.014758 39 1 0 0.550191 6.231377 14.212719 40 1 0 0.605585 10.239826 12.682343 41 1 0 1.261124 9.371728 10.461061 42 1 0 4.739370 8.538947 5.022770 43 1 0 5.050546 6.842235 5.460686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067195 0.000000 3 F 5.641440 5.428701 0.000000 4 O 2.783154 4.933495 4.219584 0.000000 5 H 2.785168 4.443825 4.554486 0.964864 0.000000 6 N 6.840538 5.189135 5.422280 4.155345 4.672534 7 N 6.496960 5.214888 3.451013 4.009650 4.629231 8 N 5.322977 5.310531 3.607591 2.866924 3.620323 9 N 2.596878 7.629731 4.726399 4.190858 4.239857 10 N 9.323482 14.581695 11.553470 11.685212 11.595356 11 C 7.248667 5.115612 4.649228 4.575084 5.106509 12 C 5.592790 5.283166 4.841942 3.006085 3.665723 13 C 4.268498 5.769888 2.962219 2.344129 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516653 3.609681 2.356730 2.456670 2.515913 16 C 5.025208 2.342573 3.624909 2.777195 2.478153 17 C 6.312244 1.346576 4.083596 4.159887 3.808674 18 C 7.045873 2.369229 3.623121 5.046694 4.811163 19 C 6.703984 3.617524 2.370289 4.873353 4.830828 20 C 5.533272 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809554 2.853883 2.389925 2.687430 22 C 1.767370 6.652018 4.164044 2.855206 2.971543 23 C 1.682465 8.384769 6.577336 4.416871 4.349668 24 C 2.556178 8.525392 6.045841 4.883216 4.854753 25 C 3.983754 9.747568 7.049333 6.339125 6.286195 26 C 4.667258 10.814892 8.398727 7.279533 7.192882 27 C 6.042411 11.987764 9.412366 8.616455 8.521829 28 C 6.745811 12.197534 9.268758 9.106743 9.029352 29 C 6.300485 11.268497 8.069656 8.381694 8.332996 30 C 4.996059 10.016123 6.868875 7.002110 6.969859 31 C 8.168032 13.504408 10.512568 10.529585 10.444567 32 H 8.278350 5.361512 5.196866 5.586910 6.053721 33 H 5.056284 5.667661 5.461964 2.687075 3.342788 34 H 4.735098 2.552500 4.517658 2.433094 1.977437 35 H 8.033538 2.583158 4.533885 6.084122 5.785656 36 H 3.749742 6.099934 2.190594 3.367873 3.646560 37 H 2.413312 9.150702 7.641177 5.187368 5.075194 38 H 4.375172 10.844571 8.778130 7.119588 7.019209 39 H 6.725655 12.838026 10.434143 9.396026 9.285064 40 H 7.133313 11.627336 8.204762 9.012855 8.976912 41 H 4.949787 9.352184 5.932651 6.575015 6.575300 42 H 4.902215 6.217143 2.327881 3.293076 4.057600 43 H 3.936361 6.635397 3.887136 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969580 6.877693 6.028356 0.000000 10 N 15.532579 14.284724 13.521734 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441267 12 C 1.317153 2.205074 1.344480 6.796597 14.331923 13 C 3.584879 2.424522 1.438707 4.686293 12.113919 14 C 4.257579 3.346014 2.455000 3.765558 11.340362 15 C 4.253080 3.182203 2.853657 4.624196 12.016707 16 C 4.132141 3.710224 3.436272 5.559817 12.870919 17 C 4.744891 4.273123 4.387953 6.599966 13.660002 18 C 5.447325 4.458816 4.869537 6.839229 13.634677 19 C 5.504073 3.999283 4.453253 6.129413 12.869584 20 C 4.924743 3.311685 3.460419 5.026442 12.079002 21 C 5.697434 4.540607 3.750053 2.372089 9.903512 22 C 6.704381 5.796598 4.850099 1.338487 8.877919 23 C 8.477792 7.952540 6.834328 2.298776 7.751062 24 C 8.858938 7.980219 7.011376 1.336339 6.839416 25 C 10.277899 9.278865 8.371218 2.431993 5.371732 26 C 11.292250 10.453031 9.461609 3.706819 4.818507 27 C 12.604957 11.666316 10.724297 4.845299 3.498961 28 C 12.989675 11.833319 11.014440 5.045174 2.586923 29 C 12.125136 10.815580 10.099390 4.204244 3.501431 30 C 10.757307 9.499544 8.751118 2.823044 4.819460 31 C 14.391427 13.180067 12.394412 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316181 33 H 2.145784 3.226914 2.126675 6.622156 14.075204 34 H 3.980580 4.113946 3.584921 5.766855 13.099587 35 H 6.247483 5.347671 5.870926 7.760556 14.301606 36 H 6.177946 4.665935 4.142968 2.547222 9.700473 37 H 9.214758 8.859623 7.685998 3.330747 7.686279 38 H 11.155654 10.523696 9.440559 4.061915 5.615964 39 H 13.413384 12.575768 11.583505 5.805088 3.479377 40 H 12.606740 11.149161 10.543061 4.840771 3.482956 41 H 10.143370 8.742534 8.102365 2.460190 5.636051 42 H 4.201603 2.489178 2.046214 4.763826 11.956528 43 H 4.001487 3.235006 2.078149 4.640102 11.908866 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973099 3.591001 2.541297 1.558963 0.000000 16 C 4.072290 3.708310 3.553490 2.557672 1.394227 17 C 4.470833 4.657569 4.681665 3.821365 2.387438 18 C 4.834948 5.423812 5.064629 4.347324 2.788703 19 C 4.714336 5.315852 4.402738 3.845867 2.417546 20 C 4.263242 4.456838 3.136901 2.574680 1.390453 21 C 5.587772 4.608293 2.503477 1.470534 2.419470 22 C 6.775152 5.518550 3.581341 2.557864 3.598980 23 C 8.806239 7.219088 5.638870 4.715265 5.817295 24 C 8.978286 7.630354 5.692616 4.776312 5.735555 25 C 10.332504 9.055292 7.011583 6.142261 7.006719 26 C 11.456626 10.036579 8.126092 7.271986 8.210285 27 C 12.712941 11.355734 9.360282 8.528434 9.402725 28 C 12.953868 11.779702 9.619576 8.810673 9.554604 29 C 11.977188 10.962692 8.704430 7.910416 8.548437 30 C 10.638964 9.592483 7.365527 6.540515 7.221722 31 C 14.322541 13.186868 10.991149 10.203523 10.906549 32 H 1.077216 3.125191 4.439709 5.193976 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274025 3.493359 3.788603 2.786636 2.173863 35 H 5.597834 6.364206 6.134612 5.427728 3.868801 36 H 5.834975 5.199100 2.905813 2.185327 2.663327 37 H 9.648167 7.950143 6.547635 5.658866 6.776463 38 H 11.446818 9.881637 8.164351 7.315457 8.345307 39 H 13.589731 12.147459 10.237253 9.412689 10.330603 40 H 12.350553 11.491275 9.156486 8.403661 8.920482 41 H 9.916859 9.034373 6.731670 5.930814 6.489261 42 H 3.738252 3.331646 1.083309 2.174626 2.846385 43 H 4.121113 2.787867 1.088125 2.148742 3.470410 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794262 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542979 4.673135 4.970199 4.258667 2.983873 22 C 4.480530 5.650877 6.067891 5.468185 4.272727 23 C 6.412605 7.605948 8.200565 7.762848 6.632998 24 C 6.523815 7.609664 7.973411 7.367852 6.278672 25 C 7.825359 8.822377 9.066364 8.400025 7.389386 26 C 8.938908 9.972430 10.310328 9.714115 8.695074 27 C 10.161173 11.131930 11.379122 10.738971 9.776896 28 C 10.400131 11.269777 11.346664 10.612523 9.732254 29 C 9.466719 10.272083 10.234303 9.428521 8.590226 30 C 8.145330 9.007790 9.037858 8.250208 7.342863 31 C 11.757860 12.579587 12.595351 11.841726 11.014344 32 H 4.716265 4.828575 5.022171 4.980117 4.792481 33 H 4.038721 5.140989 6.065571 6.014233 5.067448 34 H 1.079196 2.125190 3.391288 3.871890 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944521 4.855447 4.843018 3.894465 2.681806 37 H 7.266704 8.466031 9.139066 8.772165 7.657695 38 H 8.977713 10.079474 10.555291 10.047937 8.986057 39 H 11.037514 12.032353 12.339945 11.742600 10.769502 40 H 9.884140 10.592036 10.414513 9.544410 8.797503 41 H 7.484948 8.279097 8.195839 7.334359 6.465844 42 H 4.063481 5.010435 5.097934 4.185099 2.940281 43 H 4.396266 5.620944 6.102282 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011806 2.500534 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785315 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495589 7.732787 9.823062 9.943979 11.274487 33 H 4.641712 5.310352 6.705426 7.293069 8.742438 34 H 3.872027 4.586412 6.223331 6.563983 7.929525 35 H 6.001630 7.057920 9.138011 8.878801 9.910515 36 H 1.080635 2.084624 4.447379 3.859281 4.914082 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704524 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934779 6.175674 5.899622 4.611858 3.394842 41 H 4.462717 3.765851 4.056707 2.659370 2.141743 42 H 2.688784 3.879952 6.077338 5.891512 7.085102 43 H 2.822324 3.551080 5.273385 5.467307 6.788710 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432396 13.669267 13.856631 12.833642 11.512445 33 H 9.611138 10.960851 11.502301 10.794596 9.422739 34 H 8.928025 10.205473 10.584677 9.764566 8.423547 35 H 11.150079 12.173102 12.088005 10.959535 9.817841 36 H 6.237207 7.306140 7.293620 6.204544 4.908580 37 H 2.875619 4.205863 5.250780 5.290068 4.303606 38 H 1.080314 2.124400 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282705 9.431404 9.542920 8.529011 7.244356 43 H 7.790604 9.043844 9.407584 8.602437 7.276753 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921879 4.153819 0.000000 34 H 11.969161 4.998861 3.573105 0.000000 35 H 13.293255 5.619037 7.026573 4.250620 0.000000 36 H 8.609272 6.642663 5.407001 4.508194 5.822340 37 H 6.581019 10.682486 7.331688 6.968895 10.060749 38 H 4.567524 12.456754 9.351171 8.837691 11.423232 39 H 2.664813 14.566905 11.687091 11.013790 13.134834 40 H 2.667191 13.153024 11.410737 10.281954 11.082100 41 H 4.584259 10.742746 8.974713 7.876897 8.962935 42 H 10.865336 4.577599 3.827571 4.525548 6.132071 43 H 10.783288 5.145952 2.780427 4.435667 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589029 2.203977 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672378 7.047871 8.449407 10.359985 8.868496 43 H 3.377193 6.095155 7.739832 9.860245 9.135296 41 42 43 41 H 0.000000 42 H 6.508974 0.000000 43 H 6.764747 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): 0.3355184 0.0584717 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6063358580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5711297557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2422 2025. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.12D-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 -0.000000564 -0.000000209 -0.000000486 2 9 -0.000001837 0.000001810 0.000000742 3 9 0.000000271 -0.000000030 0.000000047 4 8 -0.000001264 0.000000094 -0.000000477 5 1 -0.000001313 0.000000425 -0.000000176 6 7 -0.000002235 -0.000000175 -0.000001034 7 7 -0.000001176 -0.000000325 -0.000000747 8 7 -0.000001214 -0.000000414 -0.000000838 9 7 0.000000640 -0.000000179 0.000000066 10 7 0.000003461 -0.000000511 0.000001006 11 6 -0.000001747 -0.000000205 -0.000000867 12 6 -0.000001929 -0.000000373 -0.000001117 13 6 -0.000000661 -0.000000556 -0.000000766 14 6 -0.000000579 -0.000000157 -0.000000306 15 6 -0.000000781 0.000000670 0.000000020 16 6 -0.000001259 0.000000912 0.000000260 17 6 -0.000001274 0.000001264 0.000000570 18 6 -0.000000718 0.000001506 0.000000864 19 6 -0.000000148 0.000000686 0.000000705 20 6 -0.000000190 0.000000551 0.000000335 21 6 -0.000000027 -0.000000071 -0.000000108 22 6 0.000000030 -0.000000125 -0.000000059 23 6 -0.000000069 -0.000000219 -0.000000095 24 6 0.000000633 -0.000000291 0.000000037 25 6 0.000001223 -0.000000313 0.000000249 26 6 0.000001228 -0.000000402 0.000000200 27 6 0.000001807 -0.000000449 0.000000363 28 6 0.000002371 -0.000000377 0.000000665 29 6 0.000002400 -0.000000377 0.000000715 30 6 0.000001808 -0.000000270 0.000000540 31 6 0.000003056 -0.000000541 0.000000739 32 1 -0.000001853 -0.000000080 -0.000000813 33 1 -0.000002109 -0.000000394 -0.000001184 34 1 -0.000001684 0.000000935 0.000000068 35 1 -0.000000788 0.000001746 0.000001112 36 1 0.000000408 -0.000000146 0.000000041 37 1 -0.000000190 -0.000000299 -0.000000290 38 1 0.000000771 -0.000000447 -0.000000046 39 1 0.000001801 -0.000000531 0.000000292 40 1 0.000002863 -0.000000322 0.000000910 41 1 0.000001818 -0.000000218 0.000000565 42 1 -0.000000231 -0.000000705 -0.000000672 43 1 -0.000000750 -0.000000890 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003461 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000032 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 DE= 1.64D-11 DEPred=-4.53D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00340 0.00530 0.00641 0.01048 Eigenvalues --- 0.01198 0.01247 0.01481 0.01636 0.01844 Eigenvalues --- 0.01880 0.01902 0.02027 0.02095 0.02113 Eigenvalues --- 0.02127 0.02154 0.02182 0.02184 0.02200 Eigenvalues --- 0.02231 0.02241 0.02255 0.02268 0.02296 Eigenvalues --- 0.02378 0.02465 0.02483 0.02505 0.02583 Eigenvalues --- 0.02667 0.03566 0.04707 0.05313 0.05506 Eigenvalues --- 0.05945 0.06116 0.06452 0.07301 0.07546 Eigenvalues --- 0.07934 0.08240 0.09249 0.12010 0.12878 Eigenvalues --- 0.14352 0.15473 0.15822 0.15927 0.15986 Eigenvalues --- 0.16007 0.16009 0.16022 0.16040 0.16125 Eigenvalues --- 0.16172 0.16638 0.19803 0.21840 0.22013 Eigenvalues --- 0.22850 0.22985 0.23110 0.23693 0.23726 Eigenvalues --- 0.23990 0.24266 0.24746 0.24862 0.24985 Eigenvalues --- 0.25115 0.25467 0.25845 0.26301 0.26796 Eigenvalues --- 0.28405 0.29842 0.33346 0.33668 0.34838 Eigenvalues --- 0.34913 0.35458 0.35522 0.35808 0.35869 Eigenvalues --- 0.35884 0.35924 0.35957 0.36106 0.36327 Eigenvalues --- 0.36427 0.36448 0.36877 0.38460 0.40830 Eigenvalues --- 0.41212 0.41586 0.42147 0.42691 0.42982 Eigenvalues --- 0.44095 0.45218 0.45543 0.46255 0.46578 Eigenvalues --- 0.46722 0.47181 0.47492 0.47803 0.49807 Eigenvalues --- 0.50848 0.52167 0.52527 0.52583 0.53331 Eigenvalues --- 0.53913 0.54903 0.55846 0.57102 0.57169 Eigenvalues --- 0.60859 0.66807 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.63450230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06375135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 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A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.07223 D82 -3.06858 0.00000 0.00000 0.00003 0.00003 -3.06855 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00845 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 -0.00000 0.00000 0.00000 0.00000 -3.13396 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.208757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234388 5.337686 7.762972 2 9 0 -0.207804 7.359447 1.446869 3 9 0 3.021750 10.099790 4.842645 4 8 0 2.778000 5.894570 5.090834 5 1 0 1.833364 5.707143 5.031706 6 7 0 4.858083 6.236913 1.509918 7 7 0 4.811943 8.239438 2.552733 8 7 0 4.709560 7.232489 3.448182 9 7 0 1.913369 7.710855 8.767357 10 7 0 -0.152263 9.184177 15.913783 11 6 0 4.902500 7.589919 1.410659 12 6 0 4.726643 6.050758 2.807208 13 6 0 4.458344 7.509253 4.837487 14 6 0 2.967657 7.287504 5.177277 15 6 0 2.070908 8.054735 4.158666 16 6 0 1.280507 7.344781 3.255837 17 6 0 0.549336 8.051931 2.318919 18 6 0 0.526652 9.444742 2.298553 19 6 0 1.345481 10.136881 3.167229 20 6 0 2.114420 9.440419 4.052144 21 6 0 2.615263 7.815124 6.503891 22 6 0 2.246374 7.099553 7.624131 23 6 0 1.783845 5.497919 9.376051 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273357 7.321749 11.081136 26 6 0 1.071479 6.440557 12.146420 27 6 0 0.704672 6.915508 13.391575 28 6 0 0.535422 8.288953 13.586159 29 6 0 0.737140 9.179105 12.527198 30 6 0 1.103374 8.694035 11.286653 31 6 0 0.155956 8.783331 14.871023 32 1 0 5.010954 8.109750 0.473426 33 1 0 4.644216 5.110466 3.323690 34 1 0 1.264709 6.266225 3.222205 35 1 0 -0.175284 9.935757 1.632009 36 1 0 2.629791 8.888796 6.625503 37 1 0 1.621448 4.624661 9.985578 38 1 0 1.203443 5.376446 12.014769 39 1 0 0.550227 6.231385 14.212727 40 1 0 0.605522 10.239824 12.682319 41 1 0 1.261074 9.371723 10.461042 42 1 0 4.739392 8.538934 5.022763 43 1 0 5.050562 6.842219 5.460671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067177 0.000000 3 F 5.641444 5.428701 0.000000 4 O 2.783155 4.933496 4.219584 0.000000 5 H 2.785163 4.443820 4.554488 0.964864 0.000000 6 N 6.840545 5.189150 5.422270 4.155346 4.672533 7 N 6.496965 5.214900 3.451000 4.009650 4.629229 8 N 5.322985 5.310541 3.607582 2.866924 3.620322 9 N 2.596878 7.629706 4.726403 4.190859 4.239853 10 N 9.323482 14.581643 11.553475 11.685211 11.595348 11 C 7.248673 5.115627 4.649215 4.575084 5.106508 12 C 5.592799 5.283177 4.841934 3.006086 3.665722 13 C 4.268506 5.769894 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515912 16 C 5.025196 2.342573 3.624909 2.777196 2.478149 17 C 6.312230 1.346576 4.083595 4.159888 3.808671 18 C 7.045860 2.369229 3.623120 5.046694 4.811161 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809546 2.853886 2.389925 2.687431 22 C 1.767370 6.652001 4.164048 2.855206 2.971541 23 C 1.682465 8.384742 6.577340 4.416872 4.349663 24 C 2.556178 8.525362 6.045845 4.883217 4.854747 25 C 3.983754 9.747531 7.049338 6.339125 6.286189 26 C 4.667259 10.814866 8.398731 7.279534 7.192881 27 C 6.042411 11.987732 9.412370 8.616456 8.521826 28 C 6.745811 12.197489 9.268764 9.106743 9.029345 29 C 6.300484 11.268441 8.069663 8.381693 8.332985 30 C 4.996058 10.016070 6.868883 7.002110 6.969847 31 C 8.168032 13.504358 10.512574 10.529585 10.444559 32 H 8.278354 5.361528 5.196852 5.586911 6.053719 33 H 5.056295 5.667670 5.461957 2.687076 3.342787 34 H 4.735085 2.552499 4.517659 2.433095 1.977431 35 H 8.033522 2.583158 4.533885 6.084123 5.785653 36 H 3.749742 6.099927 2.190598 3.367873 3.646561 37 H 2.413313 9.150671 7.641181 5.187369 5.075188 38 H 4.375172 10.844558 8.778131 7.119590 7.019212 39 H 6.725655 12.838001 10.434147 9.396028 9.285064 40 H 7.133312 11.627270 8.204770 9.012854 8.976897 41 H 4.949786 9.352122 5.932659 6.575013 6.575284 42 H 4.902222 6.217150 2.327877 3.293076 4.057600 43 H 3.936375 6.635402 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532586 14.284731 13.521745 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441272 12 C 1.317153 2.205075 1.344480 6.796602 14.331934 13 C 3.584879 2.424522 1.438707 4.686301 12.113933 14 C 4.257578 3.346013 2.454999 3.765558 11.340363 15 C 4.253080 3.182203 2.853658 4.624187 12.016692 16 C 4.132149 3.710231 3.436279 5.559800 12.870890 17 C 4.744900 4.273132 4.387960 6.599945 13.659961 18 C 5.447330 4.458821 4.869541 6.839208 13.634635 19 C 5.504072 3.999282 4.453252 6.129399 12.869557 20 C 4.924739 3.311680 3.460416 5.026434 12.078989 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796600 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834338 2.298776 7.751061 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292255 10.453033 9.461614 3.706819 4.818507 27 C 12.604963 11.666318 10.724303 4.845299 3.498961 28 C 12.989682 11.833325 11.014450 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204245 3.501431 30 C 10.757315 9.499553 8.751132 2.823045 4.819460 31 C 14.391434 13.180073 12.394423 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622164 14.075218 34 H 3.980593 4.113956 3.584931 5.766838 13.099557 35 H 6.247490 5.347678 5.870932 7.760531 14.301554 36 H 6.177943 4.665931 4.142965 2.547223 9.700474 37 H 9.214769 8.859631 7.686010 3.330747 7.686277 38 H 11.155657 10.523694 9.440560 4.061914 5.615964 39 H 13.413388 12.575769 11.583509 5.805087 3.479377 40 H 12.606748 11.149172 10.543077 4.840772 3.482956 41 H 10.143378 8.742546 8.102381 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956543 43 H 4.001486 3.235007 2.078149 4.640117 11.908891 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200124 1.544920 0.000000 15 C 3.973099 3.591001 2.541299 1.558964 0.000000 16 C 4.072298 3.708317 3.553494 2.557672 1.394227 17 C 4.470843 4.657576 4.681670 3.821366 2.387438 18 C 4.834953 5.423816 5.064633 4.347324 2.788703 19 C 4.714334 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598973 23 C 8.806245 7.219099 5.638880 4.715266 5.817286 24 C 8.978289 7.630362 5.692626 4.776313 5.735545 25 C 10.332508 9.055301 7.011594 6.142262 7.006707 26 C 11.456628 10.036585 8.126098 7.271985 8.210277 27 C 12.712944 11.355742 9.360289 8.528434 9.402715 28 C 12.953872 11.779712 9.619589 8.810673 9.554590 29 C 11.977194 10.962704 8.704448 7.910417 8.548419 30 C 10.638970 9.592495 7.365545 6.540516 7.221704 31 C 14.322546 13.186878 10.991163 10.203523 10.906534 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274036 3.493370 3.788609 2.786637 2.173864 35 H 5.597843 6.364212 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663324 37 H 9.648176 7.950156 6.547647 5.658867 6.776454 38 H 11.446818 9.881640 8.164350 7.315456 8.345303 39 H 13.589732 12.147466 10.237257 9.412689 10.330596 40 H 12.350560 11.491289 9.156508 8.403662 8.920461 41 H 9.916867 9.034387 6.731694 5.930816 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673128 4.970193 4.258663 2.983871 22 C 4.480517 5.650862 6.067877 5.468176 4.272722 23 C 6.412587 7.605926 8.200544 7.762835 6.632991 24 C 6.523795 7.609640 7.973388 7.367836 6.278664 25 C 7.825337 8.822348 9.066335 8.400006 7.389376 26 C 8.938892 9.972409 10.310308 9.714101 8.695068 27 C 10.161155 11.131905 11.379097 10.738954 9.776888 28 C 10.400104 11.269741 11.346628 10.612498 9.732242 29 C 9.466685 10.272038 10.234258 9.428490 8.590211 30 C 8.145297 9.007747 9.037815 8.250179 7.342848 31 C 11.757832 12.579548 12.595312 11.841700 11.014331 32 H 4.716273 4.828585 5.022177 4.980114 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855441 4.843012 3.894461 2.681804 37 H 7.266685 8.466007 9.139043 8.772150 7.657688 38 H 8.977705 10.079464 10.555280 10.047929 8.986053 39 H 11.037500 12.032333 12.339925 11.742586 10.769495 40 H 9.884101 10.591983 10.414459 9.544374 8.797485 41 H 7.484909 8.279046 8.195788 7.334323 6.465825 42 H 4.063486 5.010441 5.097939 4.185101 2.940281 43 H 4.396270 5.620948 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009230 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641713 5.310358 6.705439 7.293080 8.742450 34 H 3.872021 4.586399 6.223313 6.563963 7.929502 35 H 6.001622 7.057904 9.137986 8.878772 9.910479 36 H 1.080635 2.084624 4.447380 3.859282 4.914084 37 H 4.825855 3.477363 1.077254 2.228794 2.931842 38 H 6.189521 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462720 3.765852 4.056705 2.659370 2.141743 42 H 2.688785 3.879958 6.077347 5.891522 7.085113 43 H 2.822328 3.551092 5.273403 5.467324 6.788730 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432396 13.669268 13.856633 12.833645 11.512448 33 H 9.611148 10.960862 11.502314 10.794611 9.422754 34 H 8.928010 10.205455 10.584651 9.764533 8.423515 35 H 11.150053 12.173070 12.087959 10.959479 9.817789 36 H 6.237206 7.306140 7.293622 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282709 9.431410 9.542934 8.529032 7.244377 43 H 7.790615 9.043858 9.407607 8.602468 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969132 4.998872 3.573114 0.000000 35 H 13.293205 5.619046 7.026578 4.250620 0.000000 36 H 8.609273 6.642658 5.407001 4.508189 5.822332 37 H 6.581016 10.682493 7.331704 6.968875 10.060721 38 H 4.567524 12.456754 9.351177 8.837684 11.423218 39 H 2.664813 14.566906 11.687100 11.013776 13.134808 40 H 2.667191 13.153027 11.410753 10.281915 11.082033 41 H 4.584259 10.742749 8.974729 7.876859 8.962872 42 H 10.865351 4.577599 3.827571 4.525553 6.132076 43 H 10.783312 5.145952 2.780427 4.435672 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589026 2.203980 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527477 6.311464 4.945257 4.291012 0.000000 41 H 4.100971 4.784406 4.287147 4.943902 2.473341 42 H 2.672376 7.047882 8.449403 10.359987 8.868523 43 H 3.377195 6.095176 7.739833 9.860254 9.135332 41 42 43 41 H 0.000000 42 H 6.509003 0.000000 43 H 6.764785 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066617938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714556941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000019 0.000011 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2429 2185. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000623 -0.000000157 -0.000000324 2 9 -0.000001840 0.000001777 0.000000704 3 9 0.000000350 0.000000002 0.000000175 4 8 -0.000001180 0.000000058 -0.000000520 5 1 -0.000001363 0.000000422 -0.000000170 6 7 -0.000002246 -0.000000206 -0.000001108 7 7 -0.000001132 -0.000000338 -0.000000729 8 7 -0.000001217 -0.000000437 -0.000000885 9 7 0.000000652 -0.000000196 0.000000155 10 7 0.000003498 -0.000000533 0.000000992 11 6 -0.000001755 -0.000000190 -0.000000863 12 6 -0.000001906 -0.000000319 -0.000001050 13 6 -0.000000707 -0.000000566 -0.000000737 14 6 -0.000000742 -0.000000009 -0.000000332 15 6 -0.000000639 0.000000416 0.000000122 16 6 -0.000001246 0.000000918 0.000000241 17 6 -0.000001272 0.000001487 0.000000600 18 6 -0.000000758 0.000001331 0.000000828 19 6 -0.000000248 0.000000859 0.000000614 20 6 -0.000000219 0.000000462 0.000000295 21 6 -0.000000034 -0.000000099 -0.000000123 22 6 0.000000018 -0.000000171 -0.000000110 23 6 -0.000000015 -0.000000251 -0.000000248 24 6 0.000000594 -0.000000251 0.000000046 25 6 0.000001220 -0.000000330 0.000000226 26 6 0.000001230 -0.000000406 0.000000139 27 6 0.000001787 -0.000000441 0.000000357 28 6 0.000002404 -0.000000448 0.000000636 29 6 0.000002409 -0.000000329 0.000000732 30 6 0.000001824 -0.000000299 0.000000487 31 6 0.000002987 -0.000000477 0.000000842 32 1 -0.000001844 -0.000000083 -0.000000835 33 1 -0.000002098 -0.000000393 -0.000001184 34 1 -0.000001690 0.000000927 0.000000088 35 1 -0.000000752 0.000001730 0.000001126 36 1 0.000000412 -0.000000107 0.000000075 37 1 -0.000000152 -0.000000268 -0.000000303 38 1 0.000000771 -0.000000439 -0.000000047 39 1 0.000001801 -0.000000537 0.000000301 40 1 0.000002872 -0.000000308 0.000000919 41 1 0.000001834 -0.000000209 0.000000568 42 1 -0.000000240 -0.000000689 -0.000000668 43 1 -0.000000748 -0.000000900 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003498 RMS 0.000001012 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 0.000000018 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 80 DE= -2.09D-11 DEPred=-5.21D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00361 0.00517 0.00623 0.01021 Eigenvalues --- 0.01187 0.01249 0.01498 0.01639 0.01844 Eigenvalues --- 0.01876 0.01893 0.02027 0.02099 0.02113 Eigenvalues --- 0.02128 0.02151 0.02182 0.02189 0.02201 Eigenvalues --- 0.02232 0.02241 0.02255 0.02267 0.02293 Eigenvalues --- 0.02386 0.02465 0.02483 0.02506 0.02583 Eigenvalues --- 0.02672 0.03604 0.04679 0.05303 0.05538 Eigenvalues --- 0.05930 0.06125 0.06473 0.07384 0.07504 Eigenvalues --- 0.07919 0.08240 0.09238 0.11975 0.12878 Eigenvalues --- 0.14691 0.15485 0.15824 0.15928 0.15986 Eigenvalues --- 0.16007 0.16009 0.16021 0.16040 0.16127 Eigenvalues --- 0.16171 0.16679 0.19721 0.21970 0.22036 Eigenvalues --- 0.22826 0.22996 0.23170 0.23685 0.23716 Eigenvalues --- 0.23967 0.24284 0.24747 0.24852 0.24983 Eigenvalues --- 0.25127 0.25461 0.25847 0.26292 0.26794 Eigenvalues --- 0.28411 0.29851 0.33345 0.33572 0.34823 Eigenvalues --- 0.34906 0.35459 0.35515 0.35806 0.35868 Eigenvalues --- 0.35883 0.35923 0.35956 0.36118 0.36327 Eigenvalues --- 0.36431 0.36446 0.36885 0.38444 0.40844 Eigenvalues --- 0.41355 0.41584 0.42067 0.42685 0.42984 Eigenvalues --- 0.44070 0.45213 0.45584 0.46258 0.46583 Eigenvalues --- 0.46714 0.47195 0.47508 0.47793 0.49807 Eigenvalues --- 0.50833 0.52215 0.52476 0.52636 0.53352 Eigenvalues --- 0.53863 0.54857 0.55859 0.57092 0.57245 Eigenvalues --- 0.60818 0.66736 1.28809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.57590755D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10461445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 -0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 -0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 -0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08056 -0.00000 0.00000 -0.00002 -0.00002 -3.08058 D80 0.06185 -0.00000 0.00000 -0.00002 -0.00002 0.06183 D81 0.07223 -0.00000 0.00000 -0.00002 -0.00002 0.07221 D82 -3.06855 -0.00000 0.00000 -0.00002 -0.00002 -3.06856 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13396 0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.192939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234390 5.337686 7.762973 2 9 0 -0.207797 7.359438 1.446858 3 9 0 3.021736 10.099792 4.842645 4 8 0 2.778000 5.894571 5.090834 5 1 0 1.833364 5.707141 5.031706 6 7 0 4.858089 6.236917 1.509922 7 7 0 4.811942 8.239443 2.552735 8 7 0 4.709560 7.232494 3.448185 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184178 15.913786 11 6 0 4.902503 7.589923 1.410662 12 6 0 4.726647 6.050763 2.807212 13 6 0 4.458339 7.509258 4.837490 14 6 0 2.967652 7.287505 5.177276 15 6 0 2.070904 8.054734 4.158663 16 6 0 1.280508 7.344777 3.255831 17 6 0 0.549338 8.051924 2.318911 18 6 0 0.526650 9.444735 2.298545 19 6 0 1.345474 10.136877 3.167223 20 6 0 2.114412 9.440418 4.052141 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246370 7.099553 7.624131 23 6 0 1.783848 5.497919 9.376052 24 6 0 1.659223 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440555 12.146417 27 6 0 0.704658 6.915506 13.391573 28 6 0 0.535427 8.288953 13.586161 29 6 0 0.737161 9.179106 12.527205 30 6 0 1.103393 8.694036 11.286659 31 6 0 0.155963 8.783331 14.871026 32 1 0 5.010958 8.109754 0.473429 33 1 0 4.644222 5.110471 3.323695 34 1 0 1.264714 6.266221 3.222200 35 1 0 -0.175284 9.935748 1.631998 36 1 0 2.629780 8.888798 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203411 5.376443 12.014762 39 1 0 0.550199 6.231382 14.212720 40 1 0 0.605557 10.239826 12.682330 41 1 0 1.261105 9.371726 10.461052 42 1 0 4.739384 8.538940 5.022765 43 1 0 5.050558 6.842226 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067182 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443823 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323482 14.581658 11.553472 11.685212 11.595349 11 C 7.248672 5.115624 4.649219 4.575084 5.106510 12 C 5.592798 5.283174 4.841936 3.006086 3.665724 13 C 4.268504 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516649 3.609681 2.356730 2.456670 2.515913 16 C 5.025199 2.342573 3.624909 2.777195 2.478151 17 C 6.312234 1.346576 4.083596 4.159888 3.808673 18 C 7.045864 2.369229 3.623120 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533269 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652005 4.164047 2.855207 2.971540 23 C 1.682465 8.384750 6.577339 4.416873 4.349663 24 C 2.556178 8.525370 6.045844 4.883217 4.854748 25 C 3.983754 9.747542 7.049336 6.339126 6.286189 26 C 4.667259 10.814870 8.398730 7.279534 7.192879 27 C 6.042411 11.987738 9.412369 8.616456 8.521825 28 C 6.745811 12.197502 9.268761 9.106743 9.029346 29 C 6.300484 11.268461 8.069659 8.381694 8.332989 30 C 4.996058 10.016089 6.868879 7.002110 6.969851 31 C 8.168032 13.504373 10.512571 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056294 5.667668 5.461959 2.687077 3.342789 34 H 4.735089 2.552499 4.517659 2.433095 1.977434 35 H 8.033527 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413312 9.150680 7.641180 5.187370 5.075188 38 H 4.375172 10.844555 8.778132 7.119590 7.019208 39 H 6.725655 12.838002 10.434146 9.396028 9.285061 40 H 7.133312 11.627295 8.204766 9.012855 8.976903 41 H 4.949786 9.352147 5.932655 6.575014 6.575291 42 H 4.902220 6.217149 2.327878 3.293076 4.057600 43 H 3.936371 6.635401 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113928 14 C 4.257578 3.346014 2.455000 3.765558 11.340362 15 C 4.253080 3.182203 2.853658 4.624189 12.016696 16 C 4.132147 3.710229 3.436278 5.559805 12.870898 17 C 4.744898 4.273129 4.387958 6.599951 13.659973 18 C 5.447329 4.458819 4.869540 6.839214 13.634647 19 C 5.504071 3.999282 4.453252 6.129403 12.869564 20 C 4.924740 3.311681 3.460417 5.026436 12.078992 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751062 24 C 8.858943 7.980222 7.011382 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292255 10.453034 9.461615 3.706819 4.818507 27 C 12.604963 11.666319 10.724303 4.845299 3.498961 28 C 12.989680 11.833322 11.014447 5.045174 2.586923 29 C 12.125141 10.815584 10.099398 4.204245 3.501431 30 C 10.757311 9.499548 8.751126 2.823044 4.819460 31 C 14.391432 13.180070 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075214 34 H 3.980590 4.113954 3.584929 5.766843 13.099566 35 H 6.247488 5.347676 5.870930 7.760538 14.301569 36 H 6.177944 4.665932 4.142966 2.547223 9.700473 37 H 9.214767 8.859629 7.686007 3.330747 7.686278 38 H 11.155660 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956537 43 H 4.001487 3.235007 2.078150 4.640113 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973099 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581346 2.557865 3.598976 23 C 8.806244 7.219097 5.638878 4.715266 5.817289 24 C 8.978289 7.630361 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011591 6.142262 7.006711 26 C 11.456629 10.036586 8.126099 7.271986 8.210278 27 C 12.712944 11.355742 9.360289 8.528434 9.402717 28 C 12.953871 11.779710 9.619585 8.810673 9.554594 29 C 11.977191 10.962700 8.704440 7.910417 8.548425 30 C 10.638966 9.592490 7.365538 6.540515 7.221710 31 C 14.322544 13.186876 10.991158 10.203523 10.906538 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788607 2.786636 2.173864 35 H 5.597840 6.364210 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663325 37 H 9.648174 7.950154 6.547644 5.658867 6.776457 38 H 11.446821 9.881644 8.164355 7.315458 8.345303 39 H 13.589734 12.147467 10.237259 9.412690 10.330596 40 H 12.350555 11.491282 9.156497 8.403661 8.920468 41 H 9.916862 9.034380 6.731682 5.930814 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650866 6.067881 5.468178 4.272724 23 C 6.412593 7.605932 8.200550 7.762839 6.632993 24 C 6.523801 7.609647 7.973394 7.367841 6.278666 25 C 7.825343 8.822356 9.066343 8.400011 7.389378 26 C 8.938895 9.972412 10.310311 9.714103 8.695068 27 C 10.161158 11.131910 11.379102 10.738957 9.776889 28 C 10.400112 11.269752 11.346638 10.612505 9.732245 29 C 9.466697 10.272053 10.234274 9.428500 8.590215 30 C 8.145309 9.007762 9.037830 8.250189 7.342852 31 C 11.757840 12.579559 12.595323 11.841707 11.014334 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266691 8.466014 9.139050 8.772154 7.657690 38 H 8.977703 10.079462 10.555278 10.047928 8.986053 39 H 11.037501 12.032335 12.339926 11.742587 10.769496 40 H 9.884115 10.592003 10.414479 9.544387 8.797491 41 H 7.484925 8.279066 8.195808 7.334337 6.465832 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011806 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705437 7.293078 8.742448 34 H 3.872023 4.586403 6.223318 6.563968 7.929508 35 H 6.001624 7.057909 9.137993 8.878780 9.910489 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879956 6.077345 5.891519 7.085109 43 H 2.822327 3.551089 5.273399 5.467320 6.788725 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856632 12.833642 11.512445 33 H 9.611148 10.960862 11.502311 10.794606 9.422749 34 H 8.928012 10.205458 10.584658 9.764544 8.423527 35 H 11.150057 12.173075 12.087972 10.959498 9.817807 36 H 6.237207 7.306140 7.293620 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282710 9.431410 9.542929 8.529022 7.244367 43 H 7.790615 9.043857 9.407600 8.602456 7.276771 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921890 4.153819 0.000000 34 H 11.969141 4.998870 3.573112 0.000000 35 H 13.293219 5.619043 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822335 37 H 6.581018 10.682491 7.331701 6.968881 10.060730 38 H 4.567524 12.456757 9.351181 8.837681 11.423216 39 H 2.664813 14.566907 11.687102 11.013777 13.134810 40 H 2.667191 13.153023 11.410747 10.281930 11.082058 41 H 4.584259 10.742745 8.974722 7.876874 8.962897 42 H 10.865345 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047879 8.449409 10.359989 8.868510 43 H 3.377195 6.095170 7.739840 9.860256 9.135316 41 42 43 41 H 0.000000 42 H 6.508987 0.000000 43 H 6.764768 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065251490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713190498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000013 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1969 733. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 Conv=0.93D-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 -0.000000587 -0.000000110 -0.000000467 2 9 -0.000001833 0.000001793 0.000000720 3 9 0.000000300 -0.000000035 0.000000095 4 8 -0.000001257 0.000000045 -0.000000467 5 1 -0.000001318 0.000000427 -0.000000192 6 7 -0.000002243 -0.000000181 -0.000001073 7 7 -0.000001136 -0.000000360 -0.000000732 8 7 -0.000001247 -0.000000456 -0.000000886 9 7 0.000000659 -0.000000086 -0.000000021 10 7 0.000003485 -0.000000534 0.000000983 11 6 -0.000001754 -0.000000165 -0.000000883 12 6 -0.000001910 -0.000000323 -0.000001022 13 6 -0.000000689 -0.000000567 -0.000000736 14 6 -0.000000659 -0.000000010 -0.000000261 15 6 -0.000000734 0.000000540 0.000000069 16 6 -0.000001264 0.000000924 0.000000246 17 6 -0.000001256 0.000001329 0.000000604 18 6 -0.000000687 0.000001499 0.000000866 19 6 -0.000000166 0.000000645 0.000000715 20 6 -0.000000243 0.000000587 0.000000248 21 6 -0.000000031 -0.000000102 -0.000000146 22 6 0.000000081 -0.000000181 -0.000000167 23 6 -0.000000024 -0.000000329 -0.000000214 24 6 0.000000597 -0.000000268 0.000000168 25 6 0.000001217 -0.000000273 0.000000272 26 6 0.000001214 -0.000000432 0.000000233 27 6 0.000001808 -0.000000399 0.000000379 28 6 0.000002402 -0.000000436 0.000000621 29 6 0.000002391 -0.000000378 0.000000740 30 6 0.000001808 -0.000000235 0.000000533 31 6 0.000003012 -0.000000500 0.000000795 32 1 -0.000001851 -0.000000084 -0.000000826 33 1 -0.000002108 -0.000000397 -0.000001184 34 1 -0.000001689 0.000000944 0.000000078 35 1 -0.000000790 0.000001739 0.000001116 36 1 0.000000414 -0.000000158 0.000000060 37 1 -0.000000195 -0.000000346 -0.000000241 38 1 0.000000783 -0.000000467 -0.000000058 39 1 0.000001810 -0.000000535 0.000000290 40 1 0.000002860 -0.000000321 0.000000907 41 1 0.000001815 -0.000000213 0.000000553 42 1 -0.000000232 -0.000000705 -0.000000671 43 1 -0.000000751 -0.000000885 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000032 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 81 DE= 3.05D-11 DEPred=-1.19D-12 R=-2.55D+01 Trust test=-2.55D+01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00096 0.00338 0.00543 0.00630 0.01019 Eigenvalues --- 0.01192 0.01255 0.01497 0.01636 0.01844 Eigenvalues --- 0.01879 0.01903 0.02021 0.02096 0.02113 Eigenvalues --- 0.02128 0.02147 0.02182 0.02189 0.02199 Eigenvalues --- 0.02232 0.02241 0.02255 0.02265 0.02293 Eigenvalues --- 0.02371 0.02460 0.02483 0.02505 0.02573 Eigenvalues --- 0.02671 0.03588 0.04682 0.05316 0.05534 Eigenvalues --- 0.05958 0.06116 0.06488 0.07356 0.07495 Eigenvalues --- 0.07920 0.08239 0.09247 0.11983 0.12882 Eigenvalues --- 0.14615 0.15482 0.15840 0.15923 0.15984 Eigenvalues --- 0.16007 0.16009 0.16020 0.16035 0.16126 Eigenvalues --- 0.16171 0.16680 0.19779 0.21959 0.22045 Eigenvalues --- 0.22797 0.22997 0.23220 0.23688 0.23718 Eigenvalues --- 0.23965 0.24279 0.24756 0.24866 0.24986 Eigenvalues --- 0.25130 0.25464 0.25845 0.26291 0.26811 Eigenvalues --- 0.28401 0.29869 0.33310 0.33579 0.34790 Eigenvalues --- 0.34902 0.35458 0.35537 0.35803 0.35871 Eigenvalues --- 0.35886 0.35922 0.35955 0.36116 0.36326 Eigenvalues --- 0.36434 0.36448 0.36882 0.38581 0.40848 Eigenvalues --- 0.41358 0.41605 0.42079 0.42670 0.42984 Eigenvalues --- 0.44087 0.45289 0.45602 0.46260 0.46587 Eigenvalues --- 0.46708 0.47190 0.47532 0.47783 0.49833 Eigenvalues --- 0.50802 0.52191 0.52493 0.52650 0.53417 Eigenvalues --- 0.53898 0.54873 0.55896 0.57050 0.57364 Eigenvalues --- 0.60886 0.66954 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.00474709D-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= 9.59475521D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 -0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 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0.09512 0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 -0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00001 0.00001 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00006 0.00006 -3.08052 D80 0.06183 0.00000 0.00000 0.00006 0.00006 0.06189 D81 0.07221 0.00000 0.00000 0.00006 0.00006 0.07227 D82 -3.06856 0.00000 0.00000 0.00006 0.00006 -3.06851 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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 0.000034 0.000004 NO Predicted change in Energy=-7.245013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234377 5.337685 7.762970 2 9 0 -0.207803 7.359467 1.446865 3 9 0 3.021763 10.099788 4.842647 4 8 0 2.777990 5.894570 5.090832 5 1 0 1.833353 5.707147 5.031704 6 7 0 4.858079 6.236906 1.509918 7 7 0 4.811950 8.239430 2.552735 8 7 0 4.709559 7.232480 3.448184 9 7 0 1.913368 7.710855 8.767357 10 7 0 -0.152260 9.184176 15.913784 11 6 0 4.902504 7.589911 1.410661 12 6 0 4.726635 6.050750 2.807208 13 6 0 4.458343 7.509243 4.837489 14 6 0 2.967654 7.287502 5.177276 15 6 0 2.070910 8.054739 4.158666 16 6 0 1.280506 7.344790 3.255835 17 6 0 0.549340 8.051945 2.318917 18 6 0 0.526665 9.444756 2.298552 19 6 0 1.345496 10.136889 3.167230 20 6 0 2.114430 9.440423 4.052145 21 6 0 2.615262 7.815123 6.503891 22 6 0 2.246370 7.099552 7.624130 23 6 0 1.783836 5.497919 9.376050 24 6 0 1.659221 6.840550 9.749081 25 6 0 1.273355 7.321749 11.081136 26 6 0 1.071520 6.440561 12.146431 27 6 0 0.704713 6.915511 13.391587 28 6 0 0.535423 8.288952 13.586160 29 6 0 0.737098 9.179101 12.527188 30 6 0 1.103333 8.694031 11.286643 31 6 0 0.155958 8.783329 14.871025 32 1 0 5.010963 8.109743 0.473428 33 1 0 4.644202 5.110458 3.323689 34 1 0 1.264703 6.266234 3.222202 35 1 0 -0.175268 9.935776 1.632008 36 1 0 2.629796 8.888795 6.625504 37 1 0 1.621432 4.624661 9.985576 38 1 0 1.203519 5.376453 12.014788 39 1 0 0.550301 6.231391 14.212746 40 1 0 0.605449 10.239817 12.682302 41 1 0 1.261001 9.371718 10.461024 42 1 0 4.739396 8.538923 5.022766 43 1 0 5.050557 6.842206 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641444 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554488 0.964864 0.000000 6 N 6.840545 5.189149 5.422269 4.155346 4.672535 7 N 6.496965 5.214902 3.451000 4.009650 4.629231 8 N 5.322984 5.310541 3.607582 2.866924 3.620323 9 N 2.596878 7.629708 4.726403 4.190859 4.239852 10 N 9.323481 14.581646 11.553477 11.685212 11.595347 11 C 7.248673 5.115628 4.649215 4.575085 5.106510 12 C 5.592798 5.283176 4.841933 3.006085 3.665723 13 C 4.268505 5.769894 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083596 4.159888 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873352 4.830827 20 C 5.533269 4.063328 1.372191 3.753966 3.869869 21 C 2.805005 5.809546 2.853887 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384746 6.577341 4.416873 4.349663 24 C 2.556178 8.525365 6.045846 4.883217 4.854747 25 C 3.983754 9.747535 7.049339 6.339126 6.286188 26 C 4.667259 10.814886 8.398729 7.279535 7.192887 27 C 6.042411 11.987750 9.412370 8.616457 8.521831 28 C 6.745810 12.197492 9.268766 9.106743 9.029344 29 C 6.300484 11.268428 8.069667 8.381693 8.332978 30 C 4.996057 10.016055 6.868887 7.002109 6.969840 31 C 8.168031 13.504361 10.512576 10.529585 10.444558 32 H 8.278354 5.361530 5.196852 5.586911 6.053722 33 H 5.056294 5.667668 5.461956 2.687075 3.342787 34 H 4.735086 2.552499 4.517658 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099927 2.190599 3.367873 3.646560 37 H 2.413314 9.150675 7.641182 5.187371 5.075188 38 H 4.375172 10.844592 8.778127 7.119591 7.019225 39 H 6.725655 12.838029 10.434145 9.396029 9.285073 40 H 7.133311 11.627245 8.204777 9.012853 8.976886 41 H 4.949785 9.352091 5.932666 6.575012 6.575270 42 H 4.902220 6.217150 2.327876 3.293076 4.057600 43 H 3.936373 6.635402 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532586 14.284731 13.521746 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441273 12 C 1.317153 2.205075 1.344480 6.796602 14.331934 13 C 3.584879 2.424522 1.438707 4.686300 12.113933 14 C 4.257578 3.346014 2.454999 3.765558 11.340363 15 C 4.253080 3.182204 2.853658 4.624187 12.016694 16 C 4.132149 3.710232 3.436279 5.559802 12.870892 17 C 4.744900 4.273132 4.387959 6.599947 13.659964 18 C 5.447329 4.458822 4.869541 6.839210 13.634639 19 C 5.504070 3.999282 4.453251 6.129400 12.869561 20 C 4.924738 3.311680 3.460416 5.026435 12.078991 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796600 4.850103 1.338487 8.877919 23 C 8.477800 7.952546 6.834337 2.298776 7.751060 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278869 8.371226 2.431994 5.371732 26 C 11.292250 10.453026 9.461605 3.706818 4.818507 27 C 12.604959 11.666312 10.724296 4.845299 3.498961 28 C 12.989682 11.833325 11.014450 5.045175 2.586923 29 C 12.125149 10.815596 10.099411 4.204247 3.501430 30 C 10.757319 9.499560 8.751140 2.823047 4.819460 31 C 14.391434 13.180074 12.394423 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316184 33 H 2.145784 3.226914 2.126675 6.622163 14.075217 34 H 3.980593 4.113957 3.584931 5.766839 13.099558 35 H 6.247489 5.347679 5.870932 7.760533 14.301558 36 H 6.177943 4.665932 4.142965 2.547223 9.700476 37 H 9.214770 8.859632 7.686010 3.330747 7.686274 38 H 11.155648 10.523681 9.440544 4.061912 5.615965 39 H 13.413382 12.575759 11.583497 5.805087 3.479377 40 H 12.606756 11.149184 10.543089 4.840774 3.482956 41 H 10.143387 8.742559 8.102396 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763832 11.956544 43 H 4.001486 3.235006 2.078149 4.640115 11.908891 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591001 2.541299 1.558964 0.000000 16 C 4.072299 3.708316 3.553494 2.557672 1.394227 17 C 4.470843 4.657575 4.681670 3.821366 2.387438 18 C 4.834953 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315849 4.402738 3.845867 2.417544 20 C 4.263237 4.456834 3.136900 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332508 9.055301 7.011593 6.142262 7.006709 26 C 11.456623 10.036579 8.126087 7.271984 8.210283 27 C 12.712940 11.355736 9.360280 8.528433 9.402721 28 C 12.953873 11.779712 9.619589 8.810674 9.554591 29 C 11.977199 10.962710 8.704457 7.910419 8.548416 30 C 10.638975 9.592501 7.365555 6.540518 7.221700 31 C 14.322547 13.186878 10.991163 10.203524 10.906536 32 H 1.077216 3.125191 4.439708 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274037 3.493369 3.788609 2.786637 2.173864 35 H 5.597843 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905813 2.185326 2.663324 37 H 9.648177 7.950157 6.547647 5.658868 6.776456 38 H 11.446807 9.881627 8.164331 7.315453 8.345313 39 H 13.589725 12.147456 10.237243 9.412687 10.330604 40 H 12.350569 11.491298 9.156523 8.403665 8.920455 41 H 9.916877 9.034398 6.731713 5.930819 6.489230 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794260 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673128 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067879 5.468176 4.272723 23 C 6.412590 7.605929 8.200548 7.762837 6.632993 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825339 8.822351 9.066338 8.400008 7.389378 26 C 8.938904 9.972426 10.310324 9.714112 8.695073 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400106 11.269744 11.346631 10.612501 9.732244 29 C 9.466678 10.272027 10.234249 9.428485 8.590209 30 C 8.145288 9.007735 9.037804 8.250173 7.342845 31 C 11.757833 12.579551 12.595316 11.841704 11.014333 32 H 4.716274 4.828586 5.022178 4.980114 4.792476 33 H 4.038725 5.140993 6.065572 6.014229 5.067445 34 H 1.079196 2.125190 3.391288 3.871888 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855441 4.843012 3.894461 2.681804 37 H 7.266688 8.466010 9.139047 8.772152 7.657690 38 H 8.977725 10.079491 10.555305 10.047945 8.986061 39 H 11.037516 12.032356 12.339947 11.742601 10.769503 40 H 9.884086 10.591963 10.414441 9.544363 8.797480 41 H 7.484889 8.279020 8.195763 7.334307 6.465817 42 H 4.063486 5.010441 5.097939 4.185100 2.940281 43 H 4.396269 5.620948 6.102285 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418345 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455079 5.535558 4.957462 3.746600 2.414207 30 C 5.092458 4.154864 3.785312 2.471538 1.397963 31 C 8.774653 7.728027 6.605956 5.680537 4.212844 32 H 6.495588 7.732787 9.823067 9.943981 11.274489 33 H 4.641713 5.310358 6.705438 7.293079 8.742449 34 H 3.872021 4.586400 6.223315 6.563965 7.929504 35 H 6.001622 7.057905 9.137990 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859282 4.914084 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934786 6.175676 5.899618 4.611858 3.394842 41 H 4.462725 3.765853 4.056704 2.659371 2.141743 42 H 2.688785 3.879957 6.077346 5.891520 7.085112 43 H 2.822328 3.551091 5.273401 5.467322 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432392 13.669264 13.856633 12.833650 11.512453 33 H 9.611141 10.960856 11.502313 10.794616 9.422760 34 H 8.928022 10.205466 10.584652 9.764524 8.423505 35 H 11.150072 12.173087 12.087963 10.959468 9.817776 36 H 6.237204 7.306139 7.293622 6.204551 4.908588 37 H 2.875620 4.205862 5.250776 5.290062 4.303600 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282696 9.431399 9.542934 8.529043 7.244389 43 H 7.790599 9.043845 9.407606 8.602480 7.276797 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969134 4.998874 3.573112 0.000000 35 H 13.293209 5.619047 7.026576 4.250620 0.000000 36 H 8.609274 6.642659 5.407000 4.508189 5.822332 37 H 6.581014 10.682494 7.331704 6.968877 10.060725 38 H 4.567524 12.456745 9.351164 8.837705 11.423248 39 H 2.664813 14.566899 11.687091 11.013793 13.134835 40 H 2.667191 13.153036 11.410762 10.281900 11.082010 41 H 4.584259 10.742759 8.974739 7.876839 8.962843 42 H 10.865351 4.577599 3.827571 4.525553 6.132076 43 H 10.783311 5.145952 2.780427 4.435672 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589021 2.203983 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527483 6.311460 4.945258 4.291012 0.000000 41 H 4.100979 4.784402 4.287147 4.943902 2.473342 42 H 2.672376 7.047881 8.449380 10.359969 8.868543 43 H 3.377195 6.095175 7.739804 9.860233 9.135353 41 42 43 41 H 0.000000 42 H 6.509027 0.000000 43 H 6.764812 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066013099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713952106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000047 0.000027 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 427. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2422 2025. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3150 3028. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000632 -0.000000184 -0.000000281 2 9 -0.000001842 0.000001751 0.000000681 3 9 0.000000395 0.000000054 0.000000215 4 8 -0.000001251 0.000000025 -0.000000471 5 1 -0.000001303 0.000000421 -0.000000181 6 7 -0.000002262 -0.000000183 -0.000001104 7 7 -0.000001102 -0.000000370 -0.000000773 8 7 -0.000001248 -0.000000430 -0.000000870 9 7 0.000000633 -0.000000272 0.000000168 10 7 0.000003496 -0.000000529 0.000001006 11 6 -0.000001761 -0.000000135 -0.000000907 12 6 -0.000001875 -0.000000369 -0.000001016 13 6 -0.000000725 -0.000000577 -0.000000709 14 6 -0.000000742 0.000000056 -0.000000354 15 6 -0.000000614 0.000000316 0.000000167 16 6 -0.000001220 0.000000956 0.000000246 17 6 -0.000001292 0.000001439 0.000000614 18 6 -0.000000816 0.000001237 0.000000780 19 6 -0.000000234 0.000001180 0.000000618 20 6 -0.000000236 0.000000303 0.000000281 21 6 -0.000000047 -0.000000115 -0.000000088 22 6 0.000000005 -0.000000153 -0.000000049 23 6 0.000000002 -0.000000209 -0.000000270 24 6 0.000000617 -0.000000209 -0.000000020 25 6 0.000001223 -0.000000342 0.000000219 26 6 0.000001234 -0.000000418 0.000000098 27 6 0.000001783 -0.000000485 0.000000364 28 6 0.000002402 -0.000000435 0.000000645 29 6 0.000002422 -0.000000299 0.000000708 30 6 0.000001844 -0.000000318 0.000000479 31 6 0.000002986 -0.000000481 0.000000830 32 1 -0.000001846 -0.000000083 -0.000000833 33 1 -0.000002093 -0.000000382 -0.000001182 34 1 -0.000001694 0.000000933 0.000000091 35 1 -0.000000757 0.000001738 0.000001121 36 1 0.000000405 -0.000000135 0.000000063 37 1 -0.000000141 -0.000000235 -0.000000339 38 1 0.000000749 -0.000000411 -0.000000037 39 1 0.000001793 -0.000000537 0.000000295 40 1 0.000002881 -0.000000309 0.000000919 41 1 0.000001837 -0.000000216 0.000000587 42 1 -0.000000225 -0.000000701 -0.000000674 43 1 -0.000000750 -0.000000887 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000034 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 82 DE= 6.64D-11 DEPred=-7.25D-12 R=-9.16D+00 Trust test=-9.16D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00115 0.00365 0.00524 0.00620 0.01014 Eigenvalues --- 0.01185 0.01254 0.01500 0.01635 0.01844 Eigenvalues --- 0.01874 0.01895 0.02021 0.02098 0.02113 Eigenvalues --- 0.02128 0.02146 0.02182 0.02186 0.02198 Eigenvalues --- 0.02231 0.02241 0.02255 0.02265 0.02293 Eigenvalues --- 0.02376 0.02466 0.02483 0.02505 0.02581 Eigenvalues --- 0.02671 0.03602 0.04671 0.05302 0.05542 Eigenvalues --- 0.05877 0.06113 0.06456 0.07407 0.07476 Eigenvalues --- 0.07930 0.08237 0.09240 0.11999 0.12879 Eigenvalues --- 0.14670 0.15491 0.15819 0.15916 0.15985 Eigenvalues --- 0.16006 0.16008 0.16020 0.16035 0.16126 Eigenvalues --- 0.16169 0.16687 0.19845 0.21980 0.22071 Eigenvalues --- 0.22767 0.22996 0.23208 0.23687 0.23719 Eigenvalues --- 0.23961 0.24288 0.24746 0.24860 0.24984 Eigenvalues --- 0.25134 0.25489 0.25844 0.26295 0.26798 Eigenvalues --- 0.28439 0.29883 0.33302 0.33697 0.34796 Eigenvalues --- 0.34899 0.35458 0.35530 0.35805 0.35869 Eigenvalues --- 0.35884 0.35920 0.35956 0.36112 0.36334 Eigenvalues --- 0.36435 0.36456 0.36855 0.38397 0.40845 Eigenvalues --- 0.41373 0.41559 0.42108 0.42657 0.42984 Eigenvalues --- 0.44110 0.45256 0.45613 0.46260 0.46577 Eigenvalues --- 0.46707 0.47190 0.47556 0.47775 0.49863 Eigenvalues --- 0.50797 0.52204 0.52487 0.52645 0.53379 Eigenvalues --- 0.53734 0.54854 0.55863 0.57079 0.57369 Eigenvalues --- 0.60807 0.66525 1.28802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.59977876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14874111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 0.00000 0.00000 0.00001 0.00001 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.06182 D81 0.07227 -0.00000 0.00000 -0.00007 -0.00007 0.07220 D82 -3.06851 -0.00000 0.00000 -0.00007 -0.00007 -3.06858 D83 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.228160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234396 5.337686 7.762974 2 9 0 -0.207801 7.359433 1.446865 3 9 0 3.021736 10.099792 4.842645 4 8 0 2.778005 5.894571 5.090835 5 1 0 1.833370 5.707139 5.031707 6 7 0 4.858087 6.236919 1.509920 7 7 0 4.811939 8.239445 2.552733 8 7 0 4.709561 7.232496 3.448183 9 7 0 1.913367 7.710854 8.767357 10 7 0 -0.152260 9.184179 15.913783 11 6 0 4.902498 7.589925 1.410660 12 6 0 4.726649 6.050765 2.807210 13 6 0 4.458342 7.509260 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280508 7.344774 3.255835 17 6 0 0.549335 8.051921 2.318916 18 6 0 0.526645 9.444732 2.298550 19 6 0 1.345470 10.136874 3.167227 20 6 0 2.114410 9.440416 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246374 7.099553 7.624132 23 6 0 1.783852 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071449 6.440555 12.146414 27 6 0 0.704643 6.915506 13.391568 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737171 9.179107 12.527206 30 6 0 1.103405 8.694037 11.286661 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010949 8.109756 0.473425 33 1 0 4.644227 5.110473 3.323693 34 1 0 1.264715 6.266218 3.222204 35 1 0 -0.175292 9.935743 1.632004 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621462 4.624659 9.985581 38 1 0 1.203387 5.376441 12.014757 39 1 0 0.550173 6.231381 14.212713 40 1 0 0.605578 10.239829 12.682333 41 1 0 1.261128 9.371727 10.461056 42 1 0 4.739386 8.538942 5.022763 43 1 0 5.050563 6.842229 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672533 7 N 6.496965 5.214897 3.451002 4.009649 4.629229 8 N 5.322985 5.310540 3.607583 2.866924 3.620323 9 N 2.596877 7.629708 4.726401 4.190859 4.239853 10 N 9.323482 14.581649 11.553471 11.685212 11.595348 11 C 7.248672 5.115623 4.649217 4.575084 5.106508 12 C 5.592799 5.283176 4.841935 3.006086 3.665724 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164047 2.855206 2.971540 23 C 1.682465 8.384744 6.577339 4.416873 4.349662 24 C 2.556178 8.525364 6.045844 4.883217 4.854747 25 C 3.983755 9.747535 7.049336 6.339125 6.286189 26 C 4.667259 10.814858 8.398731 7.279534 7.192876 27 C 6.042412 11.987725 9.412369 8.616456 8.521822 28 C 6.745812 12.197494 9.268761 9.106743 9.029345 29 C 6.300485 11.268458 8.069658 8.381694 8.332990 30 C 4.996058 10.016087 6.868878 7.002110 6.969853 31 C 8.168032 13.504364 10.512571 10.529585 10.444559 32 H 8.278354 5.361523 5.196853 5.586910 6.053719 33 H 5.056296 5.667670 5.461959 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150675 7.641180 5.187369 5.075187 38 H 4.375173 10.844539 8.778133 7.119591 7.019203 39 H 6.725655 12.837987 10.434147 9.396028 9.285058 40 H 7.133312 11.627295 8.204764 9.012854 8.976905 41 H 4.949786 9.352150 5.932653 6.575014 6.575294 42 H 4.902222 6.217150 2.327878 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132147 3.710229 3.436278 5.559802 12.870893 17 C 4.744898 4.273129 4.387959 6.599947 13.659965 18 C 5.447328 4.458819 4.869541 6.839210 13.634639 19 C 5.504071 3.999281 4.453252 6.129399 12.869558 20 C 4.924739 3.311680 3.460417 5.026434 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834338 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292258 10.453037 9.461619 3.706819 4.818507 27 C 12.604965 11.666322 10.724307 4.845299 3.498961 28 C 12.989681 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815582 10.099398 4.204244 3.501431 30 C 10.757310 9.499546 8.751125 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980590 4.113953 3.584930 5.766840 13.099561 35 H 6.247488 5.347676 5.870931 7.760533 14.301559 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686009 3.330747 7.686280 38 H 11.155664 10.523704 9.440571 4.061916 5.615964 39 H 13.413393 12.575775 11.583516 5.805088 3.479377 40 H 12.606742 11.149162 10.543066 4.840771 3.482956 41 H 10.143371 8.742534 8.102369 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973097 3.591001 2.541299 1.558964 0.000000 16 C 4.072295 3.708317 3.553493 2.557672 1.394227 17 C 4.470839 4.657575 4.681669 3.821365 2.387438 18 C 4.834950 5.423815 5.064632 4.347324 2.788703 19 C 4.714332 5.315851 4.402738 3.845867 2.417545 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219099 5.638880 4.715266 5.817287 24 C 8.978289 7.630363 5.692626 4.776313 5.735545 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036590 8.126104 7.271987 8.210274 27 C 12.712947 11.355745 9.360294 8.528435 9.402713 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977189 10.962699 8.704440 7.910416 8.548423 30 C 10.638965 9.592490 7.365537 6.540515 7.221709 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439708 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274033 3.493368 3.788608 2.786637 2.173864 35 H 5.597839 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547646 5.658867 6.776455 38 H 11.446825 9.881650 8.164364 7.315459 8.345298 39 H 13.589737 12.147472 10.237266 9.412690 10.330591 40 H 12.350552 11.491281 9.156495 8.403660 8.920467 41 H 9.916858 9.034378 6.731677 5.930813 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983871 22 C 4.480519 5.650863 6.067879 5.468176 4.272722 23 C 6.412589 7.605928 8.200546 7.762836 6.632991 24 C 6.523797 7.609642 7.973389 7.367837 6.278664 25 C 7.825339 8.822350 9.066337 8.400006 7.389376 26 C 8.938887 9.972402 10.310301 9.714096 8.695065 27 C 10.161151 11.131899 11.379091 10.738949 9.776885 28 C 10.400107 11.269745 11.346630 10.612499 9.732242 29 C 9.466695 10.272050 10.234270 9.428497 8.590213 30 C 8.145308 9.007760 9.037828 8.250187 7.342851 31 C 11.757834 12.579551 12.595315 11.841701 11.014331 32 H 4.716269 4.828580 5.022173 4.980112 4.792475 33 H 4.038727 5.140996 6.065575 6.014233 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772151 7.657688 38 H 8.977694 10.079449 10.555266 10.047920 8.986049 39 H 11.037491 12.032322 12.339914 11.742579 10.769491 40 H 9.884115 10.592002 10.414478 9.544385 8.797489 41 H 7.484926 8.279069 8.195810 7.334338 6.465831 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943980 11.274488 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057905 9.137988 8.878774 9.910482 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228795 2.931844 38 H 6.189524 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056707 2.659370 2.141743 42 H 2.688785 3.879957 6.077347 5.891521 7.085112 43 H 2.822327 3.551091 5.273403 5.467324 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432399 13.669270 13.856631 12.833640 11.512443 33 H 9.611153 10.960866 11.502314 10.794606 9.422749 34 H 8.928005 10.205451 10.584654 9.764543 8.423526 35 H 11.150045 12.173063 12.087963 10.959494 9.817805 36 H 6.237207 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205864 5.250781 5.290069 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282716 9.431416 9.542932 8.529021 7.244365 43 H 7.790624 9.043866 9.407605 8.602456 7.276770 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998868 3.573115 0.000000 35 H 13.293209 5.619042 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682491 7.331703 6.968877 10.060724 38 H 4.567524 12.456760 9.351187 8.837672 11.423201 39 H 2.664813 14.566910 11.687108 11.013768 13.134795 40 H 2.667191 13.153020 11.410746 10.281930 11.082057 41 H 4.584259 10.742741 8.974720 7.876877 8.962900 42 H 10.865348 4.577600 3.827571 4.525553 6.132076 43 H 10.783309 5.145953 2.780426 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589030 2.203978 0.000000 39 H 8.303759 4.647351 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449419 10.359997 8.868506 43 H 3.377195 6.095174 7.739852 9.860267 9.135314 41 42 43 41 H 0.000000 42 H 6.508982 0.000000 43 H 6.764763 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066668913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714607902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000058 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2647 619. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2151 1817. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000612 -0.000000161 -0.000000377 2 9 -0.000001826 0.000001792 0.000000717 3 9 0.000000302 -0.000000016 0.000000110 4 8 -0.000001234 0.000000006 -0.000000493 5 1 -0.000001335 0.000000437 -0.000000189 6 7 -0.000002201 -0.000000191 -0.000001082 7 7 -0.000001139 -0.000000352 -0.000000736 8 7 -0.000001257 -0.000000474 -0.000000875 9 7 0.000000662 -0.000000241 0.000000047 10 7 0.000003488 -0.000000529 0.000000991 11 6 -0.000001767 -0.000000164 -0.000000876 12 6 -0.000001938 -0.000000312 -0.000001035 13 6 -0.000000679 -0.000000580 -0.000000725 14 6 -0.000000673 -0.000000001 -0.000000220 15 6 -0.000000670 0.000000460 0.000000109 16 6 -0.000001286 0.000000926 0.000000202 17 6 -0.000001297 0.000001279 0.000000582 18 6 -0.000000776 0.000001325 0.000000774 19 6 -0.000000161 0.000001026 0.000000719 20 6 -0.000000143 0.000000479 0.000000328 21 6 -0.000000049 -0.000000153 -0.000000116 22 6 0.000000069 -0.000000079 -0.000000092 23 6 -0.000000026 -0.000000235 -0.000000236 24 6 0.000000605 -0.000000242 0.000000058 25 6 0.000001232 -0.000000307 0.000000241 26 6 0.000001230 -0.000000403 0.000000175 27 6 0.000001816 -0.000000418 0.000000371 28 6 0.000002406 -0.000000439 0.000000616 29 6 0.000002390 -0.000000363 0.000000721 30 6 0.000001808 -0.000000287 0.000000522 31 6 0.000003003 -0.000000501 0.000000806 32 1 -0.000001847 -0.000000084 -0.000000832 33 1 -0.000002118 -0.000000399 -0.000001180 34 1 -0.000001686 0.000000933 0.000000092 35 1 -0.000000795 0.000001766 0.000001100 36 1 0.000000407 -0.000000147 0.000000057 37 1 -0.000000181 -0.000000279 -0.000000288 38 1 0.000000784 -0.000000448 -0.000000051 39 1 0.000001807 -0.000000533 0.000000296 40 1 0.000002861 -0.000000318 0.000000913 41 1 0.000001812 -0.000000216 0.000000567 42 1 -0.000000236 -0.000000680 -0.000000666 43 1 -0.000000749 -0.000000879 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000021 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 83 DE= -8.23D-11 DEPred=-1.23D-11 R= 6.70D+00 Trust test= 6.70D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00098 0.00340 0.00542 0.00633 0.01031 Eigenvalues --- 0.01194 0.01256 0.01496 0.01637 0.01845 Eigenvalues --- 0.01877 0.01898 0.02020 0.02098 0.02113 Eigenvalues --- 0.02128 0.02144 0.02182 0.02189 0.02200 Eigenvalues --- 0.02232 0.02240 0.02255 0.02266 0.02293 Eigenvalues --- 0.02369 0.02462 0.02483 0.02506 0.02567 Eigenvalues --- 0.02671 0.03598 0.04689 0.05317 0.05535 Eigenvalues --- 0.05943 0.06118 0.06482 0.07365 0.07498 Eigenvalues --- 0.07930 0.08239 0.09248 0.12017 0.12878 Eigenvalues --- 0.14624 0.15482 0.15849 0.15928 0.15985 Eigenvalues --- 0.16006 0.16008 0.16020 0.16037 0.16130 Eigenvalues --- 0.16185 0.16673 0.19825 0.21943 0.22032 Eigenvalues --- 0.22804 0.22996 0.23270 0.23686 0.23722 Eigenvalues --- 0.23961 0.24283 0.24765 0.24867 0.24987 Eigenvalues --- 0.25135 0.25504 0.25845 0.26296 0.26821 Eigenvalues --- 0.28454 0.29893 0.33278 0.33685 0.34830 Eigenvalues --- 0.34903 0.35458 0.35551 0.35808 0.35872 Eigenvalues --- 0.35886 0.35920 0.35958 0.36113 0.36335 Eigenvalues --- 0.36438 0.36457 0.36887 0.38578 0.40836 Eigenvalues --- 0.41353 0.41577 0.42131 0.42652 0.42984 Eigenvalues --- 0.44131 0.45288 0.45614 0.46261 0.46591 Eigenvalues --- 0.46697 0.47189 0.47566 0.47767 0.49897 Eigenvalues --- 0.50838 0.52198 0.52545 0.52676 0.53432 Eigenvalues --- 0.53830 0.54867 0.55902 0.57129 0.57350 Eigenvalues --- 0.60850 0.66817 1.28799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.86534253D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.78623639D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11973 0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00001 0.00001 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08059 0.00000 0.00000 0.00006 0.00006 -3.08053 D80 0.06182 0.00000 0.00000 0.00006 0.00006 0.06189 D81 0.07220 0.00000 0.00000 0.00007 0.00007 0.07227 D82 -3.06858 0.00000 0.00000 0.00007 0.00007 -3.06851 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.607438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234374 5.337686 7.762970 2 9 0 -0.207795 7.359465 1.446855 3 9 0 3.021755 10.099790 4.842649 4 8 0 2.777987 5.894571 5.090832 5 1 0 1.833350 5.707147 5.031703 6 7 0 4.858081 6.236905 1.509923 7 7 0 4.811950 8.239430 2.552738 8 7 0 4.709558 7.232480 3.448187 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152251 9.184174 15.913788 11 6 0 4.902507 7.589911 1.410665 12 6 0 4.726636 6.050750 2.807212 13 6 0 4.458339 7.509245 4.837491 14 6 0 2.967649 7.287503 5.177276 15 6 0 2.070908 8.054739 4.158663 16 6 0 1.280508 7.344790 3.255829 17 6 0 0.549344 8.051944 2.318909 18 6 0 0.526667 9.444755 2.298544 19 6 0 1.345495 10.136890 3.167225 20 6 0 2.114427 9.440423 4.052143 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783835 5.497919 9.376050 24 6 0 1.659220 6.840550 9.749081 25 6 0 1.273355 7.321749 11.081137 26 6 0 1.071519 6.440560 12.146431 27 6 0 0.704715 6.915510 13.391588 28 6 0 0.535427 8.288951 13.586162 29 6 0 0.737103 9.179100 12.527191 30 6 0 1.103335 8.694031 11.286645 31 6 0 0.155964 8.783328 14.871028 32 1 0 5.010968 8.109742 0.473432 33 1 0 4.644202 5.110458 3.323693 34 1 0 1.264706 6.266234 3.222197 35 1 0 -0.175263 9.935774 1.631997 36 1 0 2.629788 8.888796 6.625503 37 1 0 1.621434 4.624662 9.985577 38 1 0 1.203516 5.376452 12.014787 39 1 0 0.550303 6.231389 14.212747 40 1 0 0.605455 10.239817 12.682306 41 1 0 1.261003 9.371718 10.461027 42 1 0 4.739391 8.538925 5.022768 43 1 0 5.050552 6.842208 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785165 4.443823 4.554487 0.964864 0.000000 6 N 6.840543 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239854 10 N 9.323481 14.581660 11.553476 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575085 5.106510 12 C 5.592796 5.283173 4.841935 3.006085 3.665723 13 C 4.268502 5.769892 2.962215 2.344128 3.189959 14 C 3.320435 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855206 2.971541 23 C 1.682465 8.384753 6.577339 4.416873 4.349665 24 C 2.556178 8.525373 6.045844 4.883217 4.854749 25 C 3.983754 9.747544 7.049337 6.339125 6.286190 26 C 4.667258 10.814896 8.398727 7.279534 7.192888 27 C 6.042410 11.987761 9.412368 8.616456 8.521833 28 C 6.745810 12.197504 9.268764 9.106743 9.029346 29 C 6.300484 11.268441 8.069665 8.381693 8.332981 30 C 4.996057 10.016067 6.868885 7.002109 6.969842 31 C 8.168031 13.504374 10.512574 10.529585 10.444560 32 H 8.278353 5.361526 5.196856 5.586911 6.053722 33 H 5.056291 5.667665 5.461958 2.687075 3.342787 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075190 38 H 4.375171 10.844599 8.778125 7.119590 7.019225 39 H 6.725654 12.838040 10.434143 9.396028 9.285075 40 H 7.133311 11.627259 8.204775 9.012853 8.976889 41 H 4.949785 9.352103 5.932664 6.575012 6.575273 42 H 4.902219 6.217148 2.327877 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284730 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132146 3.710230 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839216 13.634651 19 C 5.504071 3.999282 4.453252 6.129404 12.869568 20 C 4.924739 3.311681 3.460416 5.026437 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858941 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292247 10.453024 9.461603 3.706818 4.818507 27 C 12.604956 11.666311 10.724293 4.845298 3.498961 28 C 12.989680 11.833323 11.014447 5.045175 2.586923 29 C 12.125147 10.815594 10.099409 4.204247 3.501430 30 C 10.757318 9.499559 8.751137 2.823047 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316184 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301573 36 H 6.177944 4.665933 4.142966 2.547222 9.700475 37 H 9.214767 8.859630 7.686007 3.330747 7.686274 38 H 11.155645 10.523679 9.440541 4.061912 5.615965 39 H 13.413379 12.575757 11.583494 5.805086 3.479377 40 H 12.606755 11.149183 10.543087 4.840774 3.482956 41 H 10.143386 8.742558 8.102394 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956540 43 H 4.001487 3.235006 2.078149 4.640111 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315849 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557864 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817290 24 C 8.978288 7.630359 5.692621 4.776312 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456621 10.036575 8.126084 7.271984 8.210286 27 C 12.712938 11.355733 9.360277 8.528433 9.402724 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977199 10.962707 8.704453 7.910419 8.548420 30 C 10.638974 9.592498 7.365552 6.540518 7.221704 31 C 14.322545 13.186875 10.991159 10.203523 10.906540 32 H 1.077216 3.125191 4.439708 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364208 6.134615 5.427729 3.868800 36 H 5.834972 5.199098 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446805 9.881624 8.164328 7.315452 8.345315 39 H 13.589723 12.147453 10.237240 9.412687 10.330607 40 H 12.350569 11.491296 9.156519 8.403665 8.920459 41 H 9.916877 9.034396 6.731709 5.930819 6.489234 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067883 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762841 6.632994 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400014 7.389380 26 C 8.938910 9.972433 10.310331 9.714117 8.695076 27 C 10.161172 11.131928 11.379121 10.738970 9.776896 28 C 10.400113 11.269754 11.346641 10.612508 9.732247 29 C 9.466686 10.272038 10.234260 9.428493 8.590213 30 C 8.145295 9.007745 9.037814 8.250179 7.342848 31 C 11.757841 12.579561 12.595327 11.841711 11.014337 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038723 5.140991 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466017 9.139053 8.772156 7.657691 38 H 8.977729 10.079497 10.555311 10.047949 8.986063 39 H 11.037522 12.032364 12.339955 11.742607 10.769506 40 H 9.884095 10.591974 10.414453 9.544371 8.797484 41 H 7.484897 8.279030 8.195773 7.334315 6.465821 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455079 5.535558 4.957462 3.746600 2.414207 30 C 5.092457 4.154864 3.785312 2.471538 1.397963 31 C 8.774653 7.728027 6.605956 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641712 5.310356 6.705434 7.293076 8.742445 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137997 8.878784 9.910493 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931840 38 H 6.189517 4.830578 2.704526 2.735813 2.158879 39 H 8.136259 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899618 4.611858 3.394842 41 H 4.462725 3.765854 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077343 5.891517 7.085108 43 H 2.822327 3.551088 5.273396 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432391 13.669263 13.856633 12.833650 11.512453 33 H 9.611136 10.960852 11.502309 10.794612 9.422756 34 H 8.928027 10.205472 10.584659 9.764532 8.423512 35 H 11.150082 12.173099 12.087976 10.959481 9.817788 36 H 6.237203 7.306138 7.293622 6.204551 4.908587 37 H 2.875619 4.205861 5.250775 5.290062 4.303600 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282693 9.431396 9.542930 8.529039 7.244385 43 H 7.790593 9.043839 9.407600 8.602473 7.276790 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969141 4.998871 3.573110 0.000000 35 H 13.293223 5.619044 7.026574 4.250620 0.000000 36 H 8.609274 6.642660 5.407000 4.508190 5.822334 37 H 6.581013 10.682492 7.331700 6.968882 10.060732 38 H 4.567524 12.456743 9.351160 8.837709 11.423256 39 H 2.664813 14.566898 11.687086 11.013799 13.134846 40 H 2.667191 13.153036 11.410759 10.281908 11.082025 41 H 4.584259 10.742759 8.974737 7.876846 8.962856 42 H 10.865347 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589020 2.203983 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527483 6.311460 4.945258 4.291012 0.000000 41 H 4.100978 4.784402 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449378 10.359966 8.868539 43 H 3.377195 6.095169 7.739799 9.860227 9.135346 41 42 43 41 H 0.000000 42 H 6.509023 0.000000 43 H 6.764806 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065533057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713472048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000058 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2059 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1992 755. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000615 -0.000000188 -0.000000346 2 9 -0.000001819 0.000001787 0.000000714 3 9 0.000000285 -0.000000034 0.000000100 4 8 -0.000001233 0.000000024 -0.000000461 5 1 -0.000001329 0.000000425 -0.000000185 6 7 -0.000002276 -0.000000155 -0.000001083 7 7 -0.000001104 -0.000000342 -0.000000765 8 7 -0.000001257 -0.000000444 -0.000000855 9 7 0.000000621 -0.000000195 0.000000150 10 7 0.000003493 -0.000000534 0.000000991 11 6 -0.000001754 -0.000000179 -0.000000918 12 6 -0.000001862 -0.000000364 -0.000001035 13 6 -0.000000706 -0.000000561 -0.000000739 14 6 -0.000000690 -0.000000009 -0.000000352 15 6 -0.000000667 0.000000449 0.000000131 16 6 -0.000001260 0.000000928 0.000000225 17 6 -0.000001307 0.000001377 0.000000588 18 6 -0.000000750 0.000001355 0.000000834 19 6 -0.000000211 0.000000902 0.000000654 20 6 -0.000000169 0.000000513 0.000000336 21 6 -0.000000033 -0.000000080 -0.000000139 22 6 0.000000012 -0.000000189 -0.000000060 23 6 -0.000000004 -0.000000219 -0.000000225 24 6 0.000000616 -0.000000270 0.000000058 25 6 0.000001222 -0.000000324 0.000000215 26 6 0.000001230 -0.000000404 0.000000123 27 6 0.000001796 -0.000000520 0.000000348 28 6 0.000002407 -0.000000436 0.000000614 29 6 0.000002426 -0.000000296 0.000000677 30 6 0.000001837 -0.000000319 0.000000496 31 6 0.000002974 -0.000000455 0.000000898 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002096 -0.000000387 -0.000001182 34 1 -0.000001690 0.000000927 0.000000079 35 1 -0.000000765 0.000001740 0.000001123 36 1 0.000000409 -0.000000111 0.000000060 37 1 -0.000000159 -0.000000266 -0.000000322 38 1 0.000000753 -0.000000424 -0.000000033 39 1 0.000001796 -0.000000537 0.000000306 40 1 0.000002870 -0.000000303 0.000000924 41 1 0.000001831 -0.000000208 0.000000579 42 1 -0.000000227 -0.000000697 -0.000000673 43 1 -0.000000748 -0.000000897 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003493 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 84 DE= 4.59D-11 DEPred=-9.61D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00108 0.00356 0.00530 0.00623 0.01021 Eigenvalues --- 0.01188 0.01254 0.01500 0.01635 0.01845 Eigenvalues --- 0.01874 0.01897 0.02018 0.02098 0.02113 Eigenvalues --- 0.02127 0.02144 0.02182 0.02188 0.02199 Eigenvalues --- 0.02232 0.02240 0.02255 0.02266 0.02293 Eigenvalues --- 0.02372 0.02466 0.02483 0.02506 0.02569 Eigenvalues --- 0.02672 0.03599 0.04680 0.05308 0.05542 Eigenvalues --- 0.05896 0.06107 0.06462 0.07384 0.07482 Eigenvalues --- 0.07932 0.08239 0.09243 0.12002 0.12877 Eigenvalues --- 0.14714 0.15483 0.15837 0.15927 0.15986 Eigenvalues --- 0.16005 0.16008 0.16020 0.16038 0.16129 Eigenvalues --- 0.16179 0.16673 0.19836 0.21973 0.22047 Eigenvalues --- 0.22806 0.22994 0.23250 0.23680 0.23719 Eigenvalues --- 0.23955 0.24288 0.24755 0.24871 0.24985 Eigenvalues --- 0.25140 0.25521 0.25846 0.26295 0.26806 Eigenvalues --- 0.28481 0.29904 0.33295 0.33732 0.34840 Eigenvalues --- 0.34904 0.35459 0.35546 0.35810 0.35870 Eigenvalues --- 0.35885 0.35921 0.35959 0.36114 0.36342 Eigenvalues --- 0.36440 0.36464 0.36885 0.38474 0.40845 Eigenvalues --- 0.41371 0.41595 0.42143 0.42662 0.42984 Eigenvalues --- 0.44093 0.45259 0.45629 0.46262 0.46594 Eigenvalues --- 0.46687 0.47191 0.47573 0.47764 0.49909 Eigenvalues --- 0.50850 0.52217 0.52537 0.52671 0.53389 Eigenvalues --- 0.53783 0.54853 0.55885 0.57134 0.57292 Eigenvalues --- 0.60818 0.66638 1.28801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.95839733D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07538300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02688 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11972 -0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00001 -0.00001 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00005 -0.00005 -3.08057 D80 0.06189 -0.00000 0.00000 -0.00004 -0.00004 0.06184 D81 0.07227 -0.00000 0.00000 -0.00005 -0.00005 0.07222 D82 -3.06851 -0.00000 0.00000 -0.00005 -0.00005 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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 0.000028 0.000004 NO Predicted change in Energy=-5.055404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234389 5.337686 7.762973 2 9 0 -0.207799 7.359443 1.446860 3 9 0 3.021741 10.099791 4.842646 4 8 0 2.777999 5.894571 5.090834 5 1 0 1.833363 5.707142 5.031706 6 7 0 4.858086 6.236915 1.509921 7 7 0 4.811943 8.239441 2.552735 8 7 0 4.709560 7.232491 3.448185 9 7 0 1.913365 7.710855 8.767357 10 7 0 -0.152256 9.184178 15.913785 11 6 0 4.902502 7.589921 1.410662 12 6 0 4.726644 6.050761 2.807211 13 6 0 4.458341 7.509255 4.837489 14 6 0 2.967653 7.287505 5.177276 15 6 0 2.070905 8.054734 4.158664 16 6 0 1.280508 7.344779 3.255832 17 6 0 0.549338 8.051928 2.318913 18 6 0 0.526652 9.444739 2.298547 19 6 0 1.345478 10.136879 3.167225 20 6 0 2.114415 9.440418 4.052143 21 6 0 2.615258 7.815125 6.503891 22 6 0 2.246371 7.099553 7.624131 23 6 0 1.783848 5.497918 9.376052 24 6 0 1.659224 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071471 6.440556 12.146419 27 6 0 0.704665 6.915507 13.391575 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737150 9.179105 12.527202 30 6 0 1.103384 8.694035 11.286656 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109752 0.473428 33 1 0 4.644219 5.110468 3.323693 34 1 0 1.264712 6.266223 3.222201 35 1 0 -0.175282 9.935753 1.632001 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621455 4.624660 9.985580 38 1 0 1.203427 5.376445 12.014766 39 1 0 0.550214 6.231384 14.212724 40 1 0 0.605540 10.239825 12.682325 41 1 0 1.261090 9.371724 10.461047 42 1 0 4.739387 8.538937 5.022765 43 1 0 5.050559 6.842222 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067182 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840545 5.189145 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451003 4.009650 4.629230 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629711 4.726402 4.190859 4.239853 10 N 9.323482 14.581654 11.553473 11.685212 11.595348 11 C 7.248672 5.115623 4.649218 4.575084 5.106509 12 C 5.592798 5.283174 4.841935 3.006085 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516649 3.609681 2.356730 2.456670 2.515913 16 C 5.025199 2.342573 3.624909 2.777195 2.478151 17 C 6.312234 1.346576 4.083596 4.159888 3.808673 18 C 7.045864 2.369229 3.623120 5.046694 4.811163 19 C 6.703977 3.617523 2.370289 4.873353 4.830828 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652005 4.164047 2.855207 2.971540 23 C 1.682465 8.384749 6.577339 4.416873 4.349663 24 C 2.556178 8.525369 6.045844 4.883217 4.854748 25 C 3.983754 9.747540 7.049336 6.339125 6.286189 26 C 4.667259 10.814871 8.398730 7.279534 7.192880 27 C 6.042411 11.987738 9.412369 8.616456 8.521825 28 C 6.745811 12.197499 9.268762 9.106743 9.029345 29 C 6.300484 11.268454 8.069660 8.381694 8.332986 30 C 4.996058 10.016082 6.868880 7.002110 6.969849 31 C 8.168032 13.504369 10.512572 10.529585 10.444559 32 H 8.278354 5.361524 5.196855 5.586910 6.053721 33 H 5.056294 5.667668 5.461958 2.687076 3.342789 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033527 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150680 7.641180 5.187370 5.075188 38 H 4.375172 10.844560 8.778131 7.119591 7.019210 39 H 6.725655 12.838005 10.434145 9.396028 9.285063 40 H 7.133312 11.627286 8.204767 9.012854 8.976900 41 H 4.949786 9.352137 5.932656 6.575013 6.575287 42 H 4.902220 6.217149 2.327878 3.293076 4.057600 43 H 3.936371 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532584 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624189 12.016695 16 C 4.132146 3.710229 3.436278 5.559804 12.870896 17 C 4.744897 4.273129 4.387958 6.599949 13.659970 18 C 5.447328 4.458819 4.869540 6.839213 13.634644 19 C 5.504071 3.999281 4.453252 6.129402 12.869562 20 C 4.924739 3.311681 3.460417 5.026436 12.078991 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751061 24 C 8.858943 7.980222 7.011382 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292254 10.453033 9.461614 3.706819 4.818507 27 C 12.604962 11.666318 10.724302 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125142 10.815586 10.099400 4.204245 3.501431 30 C 10.757312 9.499550 8.751128 2.823045 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622163 14.075215 34 H 3.980589 4.113954 3.584929 5.766842 13.099564 35 H 6.247487 5.347676 5.870930 7.760537 14.301565 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214767 8.859630 7.686008 3.330747 7.686278 38 H 11.155658 10.523696 9.440561 4.061915 5.615964 39 H 13.413389 12.575769 11.583509 5.805087 3.479377 40 H 12.606745 11.149168 10.543072 4.840772 3.482956 41 H 10.143375 8.742541 8.102376 2.460191 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001487 3.235007 2.078150 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581346 2.557865 3.598975 23 C 8.806244 7.219097 5.638878 4.715266 5.817289 24 C 8.978289 7.630361 5.692624 4.776313 5.735547 25 C 10.332507 9.055300 7.011591 6.142262 7.006710 26 C 11.456628 10.036585 8.126097 7.271986 8.210278 27 C 12.712944 11.355741 9.360288 8.528434 9.402717 28 C 12.953871 11.779710 9.619586 8.810673 9.554593 29 C 11.977192 10.962701 8.704443 7.910417 8.548423 30 C 10.638967 9.592492 7.365541 6.540516 7.221708 31 C 14.322544 13.186876 10.991160 10.203523 10.906537 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788607 2.786637 2.173864 35 H 5.597839 6.364210 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950154 6.547644 5.658867 6.776456 38 H 11.446819 9.881641 8.164352 7.315457 8.345304 39 H 13.589733 12.147466 10.237257 9.412689 10.330597 40 H 12.350557 11.491285 9.156502 8.403661 8.920465 41 H 9.916863 9.034383 6.731687 5.930814 6.489244 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480520 5.650866 6.067881 5.468178 4.272723 23 C 6.412592 7.605932 8.200550 7.762838 6.632993 24 C 6.523800 7.609645 7.973393 7.367840 6.278665 25 C 7.825342 8.822354 9.066341 8.400010 7.389378 26 C 8.938895 9.972413 10.310312 9.714103 8.695069 27 C 10.161158 11.131910 11.379102 10.738957 9.776889 28 C 10.400110 11.269749 11.346635 10.612503 9.732244 29 C 9.466693 10.272048 10.234268 9.428497 8.590213 30 C 8.145305 9.007757 9.037825 8.250185 7.342851 31 C 11.757838 12.579556 12.595320 11.841705 11.014333 32 H 4.716270 4.828581 5.022174 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266691 8.466013 9.139050 8.772154 7.657690 38 H 8.977706 10.079465 10.555281 10.047930 8.986054 39 H 11.037502 12.032337 12.339928 11.742588 10.769496 40 H 9.884110 10.591995 10.414472 9.544381 8.797488 41 H 7.484918 8.279058 8.195800 7.334331 6.465829 42 H 4.063485 5.010440 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252524 2.784811 29 C 6.455076 5.535556 4.957464 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310357 6.705437 7.293079 8.742448 34 H 3.872022 4.586402 6.223318 6.563968 7.929507 35 H 6.001624 7.057908 9.137992 8.878779 9.910487 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934781 6.175674 5.899620 4.611858 3.394842 41 H 4.462719 3.765851 4.056706 2.659370 2.141743 42 H 2.688785 3.879956 6.077345 5.891519 7.085110 43 H 2.822327 3.551089 5.273399 5.467321 6.788726 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856632 12.833643 11.512446 33 H 9.611147 10.960861 11.502312 10.794608 9.422751 34 H 8.928013 10.205459 10.584656 9.764540 8.423523 35 H 11.150058 12.173076 12.087969 10.959492 9.817801 36 H 6.237206 7.306140 7.293621 6.204546 4.908582 37 H 2.875620 4.205863 5.250779 5.290067 4.303604 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282709 9.431409 9.542931 8.529026 7.244371 43 H 7.790613 9.043856 9.407602 8.602460 7.276776 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969138 4.998869 3.573112 0.000000 35 H 13.293215 5.619042 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331701 6.968880 10.060728 38 H 4.567524 12.456755 9.351179 8.837685 11.423220 39 H 2.664813 14.566906 11.687101 11.013779 13.134813 40 H 2.667191 13.153025 11.410749 10.281924 11.082049 41 H 4.584259 10.742747 8.974725 7.876868 8.962888 42 H 10.865347 4.577599 3.827571 4.525552 6.132075 43 H 10.783307 5.145953 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589027 2.203979 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527475 6.311465 4.945257 4.291012 0.000000 41 H 4.100968 4.784407 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449406 10.359987 8.868515 43 H 3.377195 6.095171 7.739835 9.860254 9.135323 41 42 43 41 H 0.000000 42 H 6.508994 0.000000 43 H 6.764775 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065941129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713880121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000040 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1900 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2776 97. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 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 -0.000000605 -0.000000168 -0.000000376 2 9 -0.000001824 0.000001795 0.000000730 3 9 0.000000343 0.000000013 0.000000149 4 8 -0.000001219 0.000000050 -0.000000477 5 1 -0.000001343 0.000000429 -0.000000193 6 7 -0.000002222 -0.000000189 -0.000001071 7 7 -0.000001142 -0.000000324 -0.000000743 8 7 -0.000001245 -0.000000452 -0.000000869 9 7 0.000000650 -0.000000199 0.000000086 10 7 0.000003493 -0.000000536 0.000000976 11 6 -0.000001760 -0.000000192 -0.000000861 12 6 -0.000001924 -0.000000336 -0.000001067 13 6 -0.000000699 -0.000000572 -0.000000730 14 6 -0.000000659 -0.000000029 -0.000000314 15 6 -0.000000687 0.000000438 0.000000112 16 6 -0.000001271 0.000000923 0.000000230 17 6 -0.000001275 0.000001387 0.000000583 18 6 -0.000000736 0.000001366 0.000000828 19 6 -0.000000238 0.000000879 0.000000636 20 6 -0.000000208 0.000000481 0.000000283 21 6 -0.000000039 -0.000000129 -0.000000117 22 6 0.000000046 -0.000000124 -0.000000091 23 6 -0.000000031 -0.000000242 -0.000000216 24 6 0.000000604 -0.000000263 0.000000042 25 6 0.000001231 -0.000000316 0.000000250 26 6 0.000001229 -0.000000400 0.000000153 27 6 0.000001814 -0.000000475 0.000000360 28 6 0.000002406 -0.000000443 0.000000610 29 6 0.000002402 -0.000000325 0.000000693 30 6 0.000001822 -0.000000296 0.000000505 31 6 0.000002984 -0.000000469 0.000000880 32 1 -0.000001849 -0.000000082 -0.000000826 33 1 -0.000002110 -0.000000397 -0.000001181 34 1 -0.000001685 0.000000934 0.000000088 35 1 -0.000000767 0.000001740 0.000001127 36 1 0.000000410 -0.000000124 0.000000062 37 1 -0.000000173 -0.000000278 -0.000000292 38 1 0.000000776 -0.000000443 -0.000000048 39 1 0.000001801 -0.000000533 0.000000305 40 1 0.000002863 -0.000000309 0.000000921 41 1 0.000001817 -0.000000213 0.000000571 42 1 -0.000000236 -0.000000686 -0.000000666 43 1 -0.000000746 -0.000000889 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003493 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 85 DE= -3.68D-11 DEPred=-5.06D-12 R= 7.29D+00 Trust test= 7.29D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00346 0.00540 0.00628 0.01028 Eigenvalues --- 0.01193 0.01255 0.01498 0.01636 0.01845 Eigenvalues --- 0.01877 0.01898 0.02018 0.02098 0.02113 Eigenvalues --- 0.02127 0.02143 0.02182 0.02189 0.02201 Eigenvalues --- 0.02232 0.02239 0.02255 0.02266 0.02294 Eigenvalues --- 0.02370 0.02464 0.02483 0.02507 0.02563 Eigenvalues --- 0.02672 0.03597 0.04688 0.05314 0.05537 Eigenvalues --- 0.05904 0.06118 0.06476 0.07362 0.07497 Eigenvalues --- 0.07930 0.08239 0.09245 0.12007 0.12877 Eigenvalues --- 0.14671 0.15481 0.15852 0.15932 0.15986 Eigenvalues --- 0.16005 0.16008 0.16020 0.16037 0.16132 Eigenvalues --- 0.16185 0.16670 0.19830 0.21954 0.22043 Eigenvalues --- 0.22811 0.22995 0.23277 0.23682 0.23721 Eigenvalues --- 0.23957 0.24287 0.24765 0.24873 0.24987 Eigenvalues --- 0.25139 0.25530 0.25846 0.26295 0.26813 Eigenvalues --- 0.28480 0.29914 0.33274 0.33680 0.34850 Eigenvalues --- 0.34907 0.35459 0.35551 0.35810 0.35870 Eigenvalues --- 0.35885 0.35922 0.35959 0.36118 0.36340 Eigenvalues --- 0.36441 0.36461 0.36891 0.38597 0.40837 Eigenvalues --- 0.41361 0.41605 0.42142 0.42680 0.42984 Eigenvalues --- 0.44096 0.45253 0.45652 0.46264 0.46600 Eigenvalues --- 0.46680 0.47194 0.47573 0.47762 0.49913 Eigenvalues --- 0.50850 0.52207 0.52557 0.52677 0.53428 Eigenvalues --- 0.53872 0.54859 0.55889 0.57139 0.57268 Eigenvalues --- 0.60836 0.66708 1.28802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.44535542D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00946030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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0.00793 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11973 0.00000 0.00000 0.00000 0.00000 -3.11973 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08057 0.00000 0.00000 0.00003 0.00003 -3.08054 D80 0.06184 0.00000 0.00000 0.00003 0.00003 0.06187 D81 0.07222 0.00000 0.00000 0.00003 0.00003 0.07225 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.662462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234380 5.337686 7.762971 2 9 0 -0.207797 7.359456 1.446857 3 9 0 3.021749 10.099790 4.842647 4 8 0 2.777991 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236909 1.509922 7 7 0 4.811948 8.239434 2.552737 8 7 0 4.709559 7.232485 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726639 6.050755 2.807212 13 6 0 4.458339 7.509249 4.837491 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070907 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549341 8.051937 2.318910 18 6 0 0.526661 9.444748 2.298545 19 6 0 1.345488 10.136885 3.167225 20 6 0 2.114422 9.440421 4.052143 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783840 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071499 6.440558 12.146426 27 6 0 0.704695 6.915509 13.391582 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737123 9.179102 12.527196 30 6 0 1.103355 8.694033 11.286649 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010964 8.109746 0.473430 33 1 0 4.644209 5.110463 3.323693 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175271 9.935765 1.631998 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621442 4.624661 9.985578 38 1 0 1.203480 5.376449 12.014779 39 1 0 0.550267 6.231387 14.212737 40 1 0 0.605490 10.239820 12.682314 41 1 0 1.261039 9.371721 10.461035 42 1 0 4.739389 8.538930 5.022767 43 1 0 5.050555 6.842214 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323481 14.581659 11.553475 11.685212 11.595349 11 C 7.248672 5.115624 4.649218 4.575084 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665723 13 C 4.268503 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049337 6.339125 6.286190 26 C 4.667258 10.814886 8.398728 7.279534 7.192885 27 C 6.042411 11.987752 9.412368 8.616456 8.521830 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268447 8.069663 8.381694 8.332983 30 C 4.996058 10.016074 6.868883 7.002110 6.969845 31 C 8.168031 13.504373 10.512574 10.529585 10.444560 32 H 8.278354 5.361526 5.196855 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844583 8.778128 7.119590 7.019219 39 H 6.725654 12.838026 10.434144 9.396028 9.285070 40 H 7.133311 11.627271 8.204772 9.012854 8.976894 41 H 4.949786 9.352117 5.932661 6.575013 6.575279 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710230 3.436277 5.559805 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659974 18 C 5.447328 4.458820 4.869540 6.839214 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460416 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877919 23 C 8.477798 7.952544 6.834335 2.298776 7.751060 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461607 3.706818 4.818507 27 C 12.604959 11.666313 10.724296 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501431 30 C 10.757316 9.499555 8.751133 2.823046 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113955 3.584929 5.766843 13.099566 35 H 6.247487 5.347677 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700475 37 H 9.214767 8.859630 7.686007 3.330747 7.686275 38 H 11.155650 10.523686 9.440549 4.061913 5.615965 39 H 13.413383 12.575762 11.583500 5.805087 3.479377 40 H 12.606751 11.149177 10.543081 4.840773 3.482956 41 H 10.143382 8.742551 8.102387 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456624 10.036579 8.126089 7.271985 8.210283 27 C 12.712940 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977196 10.962705 8.704449 7.910418 8.548422 30 C 10.638972 9.592496 7.365547 6.540517 7.221706 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446811 9.881631 8.164338 7.315454 8.345310 39 H 13.589727 12.147458 10.237247 9.412688 10.330603 40 H 12.350564 11.491291 9.156512 8.403663 8.920462 41 H 9.916871 9.034391 6.731700 5.930817 6.489239 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938904 9.972425 10.310323 9.714111 8.695073 27 C 10.161167 11.131921 11.379113 10.738965 9.776893 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466689 10.272042 10.234264 9.428495 8.590213 30 C 8.145300 9.007750 9.037819 8.250182 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014336 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977720 10.079484 10.555299 10.047941 8.986059 39 H 11.037514 12.032354 12.339944 11.742600 10.769502 40 H 9.884101 10.591983 10.414461 9.544376 8.797486 41 H 7.484906 8.279042 8.195785 7.334322 6.465824 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872022 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175676 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056704 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960855 11.502310 10.794610 9.422754 34 H 8.928021 10.205467 10.584658 9.764535 8.423517 35 H 11.150072 12.173089 12.087973 10.959486 9.817794 36 H 6.237204 7.306139 7.293622 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282699 9.431401 9.542930 8.529033 7.244379 43 H 7.790601 9.043846 9.407600 8.602467 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998871 3.573111 0.000000 35 H 13.293221 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456748 9.351167 8.837699 11.423242 39 H 2.664813 14.566901 11.687092 11.013791 13.134833 40 H 2.667191 13.153032 11.410755 10.281915 11.082035 41 H 4.584259 10.742754 8.974732 7.876855 8.962869 42 H 10.865347 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311462 4.945258 4.291012 0.000000 41 H 4.100974 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449389 10.359974 8.868529 43 H 3.377195 6.095170 7.739814 9.860237 9.135336 41 42 43 41 H 0.000000 42 H 6.509011 0.000000 43 H 6.764793 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065433389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713372386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000024 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2055 649. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000606 -0.000000160 -0.000000364 2 9 -0.000001832 0.000001779 0.000000708 3 9 0.000000324 0.000000003 0.000000131 4 8 -0.000001244 0.000000051 -0.000000461 5 1 -0.000001324 0.000000422 -0.000000191 6 7 -0.000002256 -0.000000178 -0.000001077 7 7 -0.000001130 -0.000000347 -0.000000745 8 7 -0.000001239 -0.000000434 -0.000000863 9 7 0.000000632 -0.000000189 0.000000099 10 7 0.000003487 -0.000000530 0.000000997 11 6 -0.000001751 -0.000000184 -0.000000889 12 6 -0.000001891 -0.000000344 -0.000001052 13 6 -0.000000698 -0.000000557 -0.000000743 14 6 -0.000000680 -0.000000020 -0.000000317 15 6 -0.000000685 0.000000454 0.000000118 16 6 -0.000001249 0.000000928 0.000000246 17 6 -0.000001290 0.000001360 0.000000596 18 6 -0.000000757 0.000001354 0.000000813 19 6 -0.000000202 0.000000945 0.000000662 20 6 -0.000000207 0.000000446 0.000000311 21 6 -0.000000043 -0.000000102 -0.000000108 22 6 0.000000035 -0.000000160 -0.000000104 23 6 -0.000000009 -0.000000250 -0.000000226 24 6 0.000000621 -0.000000261 0.000000047 25 6 0.000001219 -0.000000314 0.000000237 26 6 0.000001218 -0.000000411 0.000000170 27 6 0.000001791 -0.000000446 0.000000363 28 6 0.000002397 -0.000000429 0.000000640 29 6 0.000002413 -0.000000345 0.000000728 30 6 0.000001829 -0.000000283 0.000000516 31 6 0.000003010 -0.000000498 0.000000793 32 1 -0.000001849 -0.000000081 -0.000000826 33 1 -0.000002099 -0.000000390 -0.000001184 34 1 -0.000001690 0.000000937 0.000000074 35 1 -0.000000772 0.000001744 0.000001117 36 1 0.000000412 -0.000000140 0.000000058 37 1 -0.000000168 -0.000000277 -0.000000303 38 1 0.000000760 -0.000000437 -0.000000043 39 1 0.000001797 -0.000000533 0.000000292 40 1 0.000002873 -0.000000315 0.000000917 41 1 0.000001830 -0.000000211 0.000000571 42 1 -0.000000230 -0.000000706 -0.000000673 43 1 -0.000000750 -0.000000891 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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 0.000000010 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 86 DE= 3.96D-11 DEPred=-1.66D-12 R=-2.38D+01 Trust test=-2.38D+01 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00361 0.00532 0.00624 0.01021 Eigenvalues --- 0.01188 0.01253 0.01500 0.01635 0.01845 Eigenvalues --- 0.01876 0.01897 0.02016 0.02098 0.02113 Eigenvalues --- 0.02127 0.02144 0.02182 0.02188 0.02200 Eigenvalues --- 0.02231 0.02240 0.02255 0.02266 0.02294 Eigenvalues --- 0.02373 0.02468 0.02483 0.02507 0.02570 Eigenvalues --- 0.02672 0.03599 0.04682 0.05307 0.05541 Eigenvalues --- 0.05858 0.06113 0.06460 0.07388 0.07498 Eigenvalues --- 0.07933 0.08238 0.09242 0.12002 0.12875 Eigenvalues --- 0.14726 0.15485 0.15838 0.15928 0.15986 Eigenvalues --- 0.16005 0.16008 0.16020 0.16038 0.16131 Eigenvalues --- 0.16181 0.16676 0.19851 0.21977 0.22061 Eigenvalues --- 0.22804 0.22993 0.23249 0.23685 0.23722 Eigenvalues --- 0.23956 0.24293 0.24755 0.24871 0.24986 Eigenvalues --- 0.25142 0.25541 0.25846 0.26291 0.26807 Eigenvalues --- 0.28498 0.29931 0.33281 0.33763 0.34853 Eigenvalues --- 0.34908 0.35459 0.35543 0.35809 0.35869 Eigenvalues --- 0.35885 0.35923 0.35958 0.36117 0.36341 Eigenvalues --- 0.36442 0.36468 0.36881 0.38506 0.40840 Eigenvalues --- 0.41397 0.41580 0.42154 0.42695 0.42984 Eigenvalues --- 0.44091 0.45232 0.45669 0.46265 0.46601 Eigenvalues --- 0.46677 0.47196 0.47572 0.47761 0.49912 Eigenvalues --- 0.50857 0.52220 0.52549 0.52668 0.53410 Eigenvalues --- 0.53815 0.54862 0.55862 0.57138 0.57216 Eigenvalues --- 0.60814 0.66544 1.28808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.64314363D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10397832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00004 -0.00004 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07225 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-0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.095790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446863 3 9 0 3.021739 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858086 6.236917 1.509921 7 7 0 4.811941 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318914 18 6 0 0.526649 9.444736 2.298548 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071462 6.440556 12.146417 27 6 0 0.704656 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737159 9.179106 12.527204 30 6 0 1.103393 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010954 8.109754 0.473427 33 1 0 4.644222 5.110470 3.323693 34 1 0 1.264714 6.266221 3.222202 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203410 5.376443 12.014762 39 1 0 0.550197 6.231383 14.212720 40 1 0 0.605556 10.239826 12.682328 41 1 0 1.261106 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451002 4.009650 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553472 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106509 12 C 5.592798 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045863 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652004 4.164047 2.855207 2.971540 23 C 1.682465 8.384747 6.577339 4.416873 4.349663 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049336 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868879 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053720 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977434 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375173 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285060 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352143 5.932655 6.575013 6.575290 42 H 4.902221 6.217149 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624188 12.016694 16 C 4.132147 3.710229 3.436278 5.559803 12.870894 17 C 4.744898 4.273130 4.387958 6.599948 13.659968 18 C 5.447328 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460417 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980590 4.113954 3.584929 5.766841 13.099562 35 H 6.247488 5.347676 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001487 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910416 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950155 6.547645 5.658867 6.776456 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156499 8.403660 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650865 6.067880 5.468177 4.272723 23 C 6.412591 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776887 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841703 11.014332 32 H 4.716270 4.828582 5.022174 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139048 8.772152 7.657689 38 H 8.977701 10.079458 10.555274 10.047926 8.986051 39 H 11.037497 12.032330 12.339922 11.742584 10.769494 40 H 9.884112 10.591998 10.414474 9.544383 8.797488 41 H 7.484922 8.279063 8.195804 7.334334 6.465830 42 H 4.063485 5.010440 5.097938 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057907 9.137990 8.878777 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856631 12.833642 11.512445 33 H 9.611150 10.960863 11.502313 10.794607 9.422750 34 H 8.928009 10.205455 10.584655 9.764541 8.423524 35 H 11.150052 12.173070 12.087966 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529024 7.244369 43 H 7.790618 9.043860 9.407603 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998870 3.573113 0.000000 35 H 13.293212 5.619043 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331702 6.968879 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566908 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410748 10.281926 11.082052 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145953 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672377 7.047880 8.449411 10.359991 8.868512 43 H 3.377195 6.095172 7.739842 9.860259 9.135319 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764770 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066198108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714137102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1954. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2598 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2875 2046. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000604 -0.000000166 -0.000000385 2 9 -0.000001825 0.000001793 0.000000727 3 9 0.000000323 0.000000000 0.000000133 4 8 -0.000001231 0.000000037 -0.000000476 5 1 -0.000001331 0.000000431 -0.000000193 6 7 -0.000002225 -0.000000192 -0.000001075 7 7 -0.000001137 -0.000000335 -0.000000741 8 7 -0.000001250 -0.000000454 -0.000000873 9 7 0.000000653 -0.000000200 0.000000085 10 7 0.000003491 -0.000000532 0.000000988 11 6 -0.000001758 -0.000000179 -0.000000870 12 6 -0.000001918 -0.000000334 -0.000001054 13 6 -0.000000691 -0.000000569 -0.000000732 14 6 -0.000000667 -0.000000031 -0.000000286 15 6 -0.000000692 0.000000468 0.000000096 16 6 -0.000001274 0.000000926 0.000000224 17 6 -0.000001276 0.000001354 0.000000587 18 6 -0.000000745 0.000001374 0.000000820 19 6 -0.000000206 0.000000879 0.000000670 20 6 -0.000000197 0.000000493 0.000000288 21 6 -0.000000038 -0.000000130 -0.000000117 22 6 0.000000045 -0.000000124 -0.000000096 23 6 -0.000000028 -0.000000244 -0.000000214 24 6 0.000000600 -0.000000259 0.000000050 25 6 0.000001231 -0.000000315 0.000000245 26 6 0.000001227 -0.000000412 0.000000166 27 6 0.000001813 -0.000000463 0.000000361 28 6 0.000002405 -0.000000435 0.000000618 29 6 0.000002399 -0.000000334 0.000000701 30 6 0.000001818 -0.000000282 0.000000512 31 6 0.000002990 -0.000000480 0.000000847 32 1 -0.000001848 -0.000000083 -0.000000826 33 1 -0.000002110 -0.000000394 -0.000001182 34 1 -0.000001686 0.000000933 0.000000086 35 1 -0.000000773 0.000001746 0.000001119 36 1 0.000000412 -0.000000130 0.000000060 37 1 -0.000000173 -0.000000279 -0.000000291 38 1 0.000000778 -0.000000441 -0.000000049 39 1 0.000001803 -0.000000535 0.000000300 40 1 0.000002865 -0.000000313 0.000000917 41 1 0.000001818 -0.000000215 0.000000569 42 1 -0.000000236 -0.000000690 -0.000000666 43 1 -0.000000749 -0.000000885 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 87 DE= -7.09D-11 DEPred=-3.10D-12 R= 2.29D+01 Trust test= 2.29D+01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00348 0.00540 0.00630 0.01028 Eigenvalues --- 0.01193 0.01254 0.01499 0.01636 0.01845 Eigenvalues --- 0.01878 0.01899 0.02017 0.02098 0.02113 Eigenvalues --- 0.02127 0.02144 0.02182 0.02189 0.02202 Eigenvalues --- 0.02232 0.02239 0.02255 0.02266 0.02294 Eigenvalues --- 0.02371 0.02467 0.02483 0.02507 0.02566 Eigenvalues --- 0.02673 0.03597 0.04691 0.05313 0.05536 Eigenvalues --- 0.05891 0.06117 0.06474 0.07364 0.07509 Eigenvalues --- 0.07932 0.08239 0.09245 0.12004 0.12876 Eigenvalues --- 0.14692 0.15480 0.15852 0.15931 0.15987 Eigenvalues --- 0.16005 0.16008 0.16020 0.16038 0.16133 Eigenvalues --- 0.16186 0.16675 0.19840 0.21955 0.22043 Eigenvalues --- 0.22814 0.22994 0.23277 0.23686 0.23727 Eigenvalues --- 0.23957 0.24290 0.24764 0.24873 0.24987 Eigenvalues --- 0.25142 0.25544 0.25846 0.26294 0.26818 Eigenvalues --- 0.28493 0.29937 0.33270 0.33755 0.34858 Eigenvalues --- 0.34907 0.35459 0.35548 0.35810 0.35870 Eigenvalues --- 0.35886 0.35923 0.35959 0.36117 0.36340 Eigenvalues --- 0.36443 0.36466 0.36893 0.38613 0.40841 Eigenvalues --- 0.41380 0.41608 0.42149 0.42693 0.42985 Eigenvalues --- 0.44093 0.45237 0.45676 0.46267 0.46611 Eigenvalues --- 0.46671 0.47196 0.47571 0.47759 0.49913 Eigenvalues --- 0.50863 0.52218 0.52558 0.52673 0.53434 Eigenvalues --- 0.53865 0.54864 0.55863 0.57140 0.57223 Eigenvalues --- 0.60846 0.66704 1.28808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.65772039D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02453621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 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2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 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0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 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-3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.109248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207797 7.359453 1.446857 3 9 0 3.021748 10.099790 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031704 6 7 0 4.858085 6.236910 1.509922 7 7 0 4.811947 8.239436 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410663 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255831 17 6 0 0.549341 8.051935 2.318911 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345486 10.136884 3.167225 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071494 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737128 9.179103 12.527197 30 6 0 1.103360 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323693 34 1 0 1.264709 6.266228 3.222199 35 1 0 -0.175273 9.935763 1.631998 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203469 5.376448 12.014776 39 1 0 0.550256 6.231386 14.212735 40 1 0 0.605500 10.239821 12.682316 41 1 0 1.261049 9.371721 10.461037 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050556 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323481 14.581658 11.553474 11.685212 11.595349 11 C 7.248672 5.115624 4.649218 4.575084 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747542 7.049337 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192884 27 C 6.042411 11.987749 9.412368 8.616456 8.521829 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268449 8.069663 8.381694 8.332984 30 C 4.996058 10.016076 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361526 5.196855 5.586911 6.053722 33 H 5.056293 5.667666 5.461958 2.687075 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150681 7.641180 5.187370 5.075189 38 H 4.375172 10.844579 8.778128 7.119590 7.019217 39 H 6.725654 12.838022 10.434144 9.396028 9.285068 40 H 7.133312 11.627274 8.204771 9.012854 8.976895 41 H 4.949786 9.352121 5.932660 6.575013 6.575281 42 H 4.902219 6.217149 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624189 12.016697 16 C 4.132147 3.710230 3.436278 5.559805 12.870898 17 C 4.744897 4.273130 4.387958 6.599951 13.659973 18 C 5.447328 4.458820 4.869540 6.839214 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460416 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113955 3.584929 5.766843 13.099566 35 H 6.247487 5.347677 5.870930 7.760538 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155652 10.523687 9.440551 4.061913 5.615965 39 H 13.413384 12.575763 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742549 8.102385 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274035 3.493367 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950154 6.547644 5.658867 6.776457 38 H 11.446812 9.881633 8.164340 7.315455 8.345309 39 H 13.589728 12.147459 10.237249 9.412688 10.330602 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650866 6.067882 5.468179 4.272724 23 C 6.412593 7.605933 8.200551 7.762839 6.632994 24 C 6.523802 7.609647 7.973395 7.367842 6.278666 25 C 7.825343 8.822357 9.066344 8.400012 7.389379 26 C 8.938903 9.972423 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776893 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466690 10.272044 10.234265 9.428495 8.590214 30 C 8.145301 9.007752 9.037820 8.250183 7.342850 31 C 11.757840 12.579559 12.595324 11.841709 11.014335 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977717 10.079480 10.555296 10.047939 8.986058 39 H 11.037512 12.032350 12.339941 11.742598 10.769501 40 H 9.884103 10.591986 10.414463 9.544377 8.797487 41 H 7.484909 8.279045 8.195788 7.334324 6.465825 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310357 6.705436 7.293077 8.742447 34 H 3.872022 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137994 8.878781 9.910490 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273398 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794610 9.422753 34 H 8.928020 10.205465 10.584658 9.764537 8.423518 35 H 11.150069 12.173087 12.087973 10.959487 9.817795 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431402 9.542930 8.529032 7.244377 43 H 7.790603 9.043848 9.407600 8.602466 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969140 4.998871 3.573111 0.000000 35 H 13.293220 5.619044 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331701 6.968881 10.060730 38 H 4.567524 12.456749 9.351169 8.837696 11.423237 39 H 2.664813 14.566902 11.687093 11.013789 13.134829 40 H 2.667191 13.153030 11.410754 10.281917 11.082038 41 H 4.584259 10.742753 8.974730 7.876858 8.962873 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047879 8.449392 10.359976 8.868526 43 H 3.377195 6.095170 7.739818 9.860240 9.135334 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764789 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065429147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713368146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1768 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3373 2676. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000605 -0.000000163 -0.000000369 2 9 -0.000001834 0.000001778 0.000000707 3 9 0.000000315 -0.000000007 0.000000123 4 8 -0.000001244 0.000000053 -0.000000460 5 1 -0.000001325 0.000000422 -0.000000192 6 7 -0.000002258 -0.000000177 -0.000001076 7 7 -0.000001129 -0.000000343 -0.000000746 8 7 -0.000001242 -0.000000432 -0.000000864 9 7 0.000000629 -0.000000199 0.000000106 10 7 0.000003486 -0.000000531 0.000000994 11 6 -0.000001750 -0.000000187 -0.000000885 12 6 -0.000001889 -0.000000348 -0.000001055 13 6 -0.000000696 -0.000000556 -0.000000744 14 6 -0.000000680 -0.000000026 -0.000000315 15 6 -0.000000685 0.000000467 0.000000117 16 6 -0.000001243 0.000000922 0.000000256 17 6 -0.000001295 0.000001357 0.000000589 18 6 -0.000000757 0.000001362 0.000000812 19 6 -0.000000200 0.000000947 0.000000665 20 6 -0.000000197 0.000000449 0.000000320 21 6 -0.000000042 -0.000000100 -0.000000109 22 6 0.000000035 -0.000000159 -0.000000101 23 6 -0.000000014 -0.000000245 -0.000000221 24 6 0.000000623 -0.000000251 0.000000046 25 6 0.000001220 -0.000000316 0.000000236 26 6 0.000001221 -0.000000407 0.000000158 27 6 0.000001794 -0.000000465 0.000000358 28 6 0.000002397 -0.000000427 0.000000638 29 6 0.000002416 -0.000000337 0.000000711 30 6 0.000001830 -0.000000292 0.000000510 31 6 0.000003004 -0.000000488 0.000000819 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002100 -0.000000391 -0.000001184 34 1 -0.000001690 0.000000934 0.000000072 35 1 -0.000000772 0.000001744 0.000001117 36 1 0.000000413 -0.000000140 0.000000057 37 1 -0.000000167 -0.000000276 -0.000000305 38 1 0.000000760 -0.000000435 -0.000000042 39 1 0.000001797 -0.000000534 0.000000297 40 1 0.000002871 -0.000000311 0.000000919 41 1 0.000001829 -0.000000213 0.000000574 42 1 -0.000000230 -0.000000705 -0.000000674 43 1 -0.000000750 -0.000000892 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 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 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 88 DE= 3.59D-11 DEPred=-2.11D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00362 0.00532 0.00625 0.01021 Eigenvalues --- 0.01189 0.01252 0.01501 0.01636 0.01845 Eigenvalues --- 0.01876 0.01897 0.02016 0.02097 0.02113 Eigenvalues --- 0.02127 0.02145 0.02182 0.02188 0.02200 Eigenvalues --- 0.02231 0.02240 0.02255 0.02266 0.02294 Eigenvalues --- 0.02374 0.02470 0.02483 0.02507 0.02573 Eigenvalues --- 0.02674 0.03600 0.04684 0.05307 0.05540 Eigenvalues --- 0.05852 0.06111 0.06461 0.07387 0.07506 Eigenvalues --- 0.07934 0.08238 0.09241 0.12002 0.12875 Eigenvalues --- 0.14738 0.15485 0.15838 0.15927 0.15987 Eigenvalues --- 0.16005 0.16008 0.16020 0.16039 0.16132 Eigenvalues --- 0.16182 0.16680 0.19857 0.21976 0.22064 Eigenvalues --- 0.22809 0.22992 0.23248 0.23687 0.23728 Eigenvalues --- 0.23958 0.24295 0.24755 0.24870 0.24986 Eigenvalues --- 0.25144 0.25549 0.25847 0.26295 0.26811 Eigenvalues --- 0.28499 0.29949 0.33282 0.33790 0.34856 Eigenvalues --- 0.34907 0.35459 0.35542 0.35809 0.35869 Eigenvalues --- 0.35885 0.35924 0.35958 0.36118 0.36341 Eigenvalues --- 0.36443 0.36469 0.36887 0.38511 0.40847 Eigenvalues --- 0.41403 0.41593 0.42153 0.42701 0.42984 Eigenvalues --- 0.44086 0.45223 0.45686 0.46267 0.46609 Eigenvalues --- 0.46670 0.47198 0.47573 0.47759 0.49915 Eigenvalues --- 0.50873 0.52228 0.52550 0.52661 0.53416 Eigenvalues --- 0.53809 0.54864 0.55840 0.57144 0.57196 Eigenvalues --- 0.60829 0.66569 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.04498183D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10656602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 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1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00003 -0.00003 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.428742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207800 7.359438 1.446863 3 9 0 3.021739 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833367 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811941 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902500 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458342 7.509258 4.837489 14 6 0 2.967654 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344777 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526649 9.444735 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071461 6.440556 12.146416 27 6 0 0.704654 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737161 9.179106 12.527204 30 6 0 1.103394 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010954 8.109754 0.473427 33 1 0 4.644222 5.110471 3.323693 34 1 0 1.264714 6.266221 3.222203 35 1 0 -0.175287 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203408 5.376443 12.014762 39 1 0 0.550194 6.231382 14.212719 40 1 0 0.605558 10.239827 12.682329 41 1 0 1.261108 9.371726 10.461051 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050561 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451002 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553472 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106509 12 C 5.592798 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049336 6.339125 6.286189 26 C 4.667259 10.814864 8.398730 7.279534 7.192878 27 C 6.042411 11.987731 9.412369 8.616456 8.521823 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332988 30 C 4.996058 10.016084 6.868879 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053720 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075187 38 H 4.375173 10.844549 8.778132 7.119590 7.019206 39 H 6.725655 12.837996 10.434146 9.396028 9.285060 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352143 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624188 12.016694 16 C 4.132147 3.710229 3.436278 5.559803 12.870894 17 C 4.744898 4.273130 4.387959 6.599948 13.659967 18 C 5.447328 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460417 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757311 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980590 4.113954 3.584929 5.766841 13.099562 35 H 6.247488 5.347676 5.870931 7.760535 14.301561 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155661 10.523699 9.440566 4.061915 5.615964 39 H 13.413391 12.575772 11.583513 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143373 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355743 9.360291 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977190 10.962701 8.704442 7.910416 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164358 7.315458 8.345301 39 H 13.589735 12.147469 10.237262 9.412690 10.330594 40 H 12.350555 11.491283 9.156498 8.403660 8.920466 41 H 9.916861 9.034381 6.731682 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067880 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278664 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972408 10.310306 9.714100 8.695067 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716271 4.828582 5.022174 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079457 10.555273 10.047925 8.986051 39 H 11.037497 12.032329 12.339921 11.742583 10.769494 40 H 9.884112 10.591998 10.414475 9.544383 8.797489 41 H 7.484922 8.279063 8.195805 7.334334 6.465830 42 H 4.063485 5.010440 5.097938 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512445 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205455 10.584655 9.764541 8.423524 35 H 11.150051 12.173069 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431413 9.542931 8.529024 7.244368 43 H 7.790619 9.043861 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998870 3.573113 0.000000 35 H 13.293212 5.619043 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968878 10.060726 38 H 4.567524 12.456757 9.351183 8.837678 11.423211 39 H 2.664813 14.566908 11.687104 11.013773 13.134803 40 H 2.667191 13.153023 11.410748 10.281927 11.082052 41 H 4.584259 10.742744 8.974722 7.876872 8.962893 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145953 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449412 10.359992 8.868511 43 H 3.377195 6.095173 7.739843 9.860260 9.135319 41 42 43 41 H 0.000000 42 H 6.508988 0.000000 43 H 6.764769 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066224602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714163596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2862 2715. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3262 2769. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000604 -0.000000167 -0.000000384 2 9 -0.000001826 0.000001793 0.000000725 3 9 0.000000307 -0.000000012 0.000000119 4 8 -0.000001231 0.000000035 -0.000000474 5 1 -0.000001329 0.000000433 -0.000000192 6 7 -0.000002229 -0.000000192 -0.000001077 7 7 -0.000001135 -0.000000334 -0.000000741 8 7 -0.000001251 -0.000000454 -0.000000872 9 7 0.000000651 -0.000000202 0.000000093 10 7 0.000003490 -0.000000531 0.000000993 11 6 -0.000001758 -0.000000180 -0.000000871 12 6 -0.000001915 -0.000000336 -0.000001054 13 6 -0.000000689 -0.000000567 -0.000000732 14 6 -0.000000670 -0.000000037 -0.000000287 15 6 -0.000000695 0.000000486 0.000000092 16 6 -0.000001274 0.000000924 0.000000225 17 6 -0.000001279 0.000001345 0.000000586 18 6 -0.000000745 0.000001376 0.000000819 19 6 -0.000000195 0.000000878 0.000000682 20 6 -0.000000182 0.000000503 0.000000300 21 6 -0.000000038 -0.000000126 -0.000000115 22 6 0.000000045 -0.000000127 -0.000000102 23 6 -0.000000029 -0.000000240 -0.000000211 24 6 0.000000600 -0.000000259 0.000000053 25 6 0.000001231 -0.000000317 0.000000242 26 6 0.000001228 -0.000000407 0.000000163 27 6 0.000001813 -0.000000461 0.000000361 28 6 0.000002404 -0.000000434 0.000000618 29 6 0.000002398 -0.000000336 0.000000703 30 6 0.000001817 -0.000000286 0.000000515 31 6 0.000002993 -0.000000484 0.000000836 32 1 -0.000001848 -0.000000083 -0.000000826 33 1 -0.000002110 -0.000000393 -0.000001182 34 1 -0.000001687 0.000000932 0.000000084 35 1 -0.000000776 0.000001748 0.000001115 36 1 0.000000412 -0.000000130 0.000000060 37 1 -0.000000172 -0.000000279 -0.000000293 38 1 0.000000777 -0.000000441 -0.000000047 39 1 0.000001804 -0.000000534 0.000000300 40 1 0.000002864 -0.000000314 0.000000917 41 1 0.000001817 -0.000000214 0.000000569 42 1 -0.000000236 -0.000000691 -0.000000667 43 1 -0.000000750 -0.000000886 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 0.000000009 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 89 DE= -5.00D-12 DEPred=-2.43D-12 R= 2.06D+00 Trust test= 2.06D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00347 0.00540 0.00630 0.01027 Eigenvalues --- 0.01194 0.01253 0.01499 0.01636 0.01845 Eigenvalues --- 0.01878 0.01899 0.02017 0.02097 0.02113 Eigenvalues --- 0.02127 0.02144 0.02182 0.02189 0.02202 Eigenvalues --- 0.02232 0.02239 0.02255 0.02266 0.02294 Eigenvalues --- 0.02372 0.02468 0.02483 0.02507 0.02569 Eigenvalues --- 0.02675 0.03597 0.04691 0.05314 0.05536 Eigenvalues --- 0.05893 0.06114 0.06475 0.07362 0.07512 Eigenvalues --- 0.07932 0.08239 0.09245 0.12004 0.12876 Eigenvalues --- 0.14699 0.15479 0.15851 0.15931 0.15987 Eigenvalues --- 0.16005 0.16008 0.16020 0.16039 0.16133 Eigenvalues --- 0.16186 0.16677 0.19845 0.21953 0.22043 Eigenvalues --- 0.22820 0.22994 0.23275 0.23688 0.23729 Eigenvalues --- 0.23959 0.24292 0.24764 0.24872 0.24987 Eigenvalues --- 0.25144 0.25549 0.25847 0.26298 0.26821 Eigenvalues --- 0.28490 0.29953 0.33268 0.33763 0.34858 Eigenvalues --- 0.34906 0.35459 0.35550 0.35810 0.35870 Eigenvalues --- 0.35886 0.35924 0.35959 0.36118 0.36341 Eigenvalues --- 0.36446 0.36466 0.36900 0.38606 0.40848 Eigenvalues --- 0.41386 0.41614 0.42144 0.42702 0.42985 Eigenvalues --- 0.44078 0.45233 0.45688 0.46268 0.46614 Eigenvalues --- 0.46664 0.47198 0.47571 0.47757 0.49915 Eigenvalues --- 0.50880 0.52223 0.52557 0.52669 0.53437 Eigenvalues --- 0.53862 0.54867 0.55859 0.57143 0.57220 Eigenvalues --- 0.60859 0.66725 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.96284136D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02186289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.473450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207797 7.359454 1.446857 3 9 0 3.021748 10.099790 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509922 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902506 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051936 2.318910 18 6 0 0.526660 9.444747 2.298545 19 6 0 1.345486 10.136884 3.167225 20 6 0 2.114421 9.440421 4.052142 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071496 6.440558 12.146425 27 6 0 0.704691 6.915509 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737127 9.179103 12.527197 30 6 0 1.103359 8.694033 11.286650 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010964 8.109747 0.473430 33 1 0 4.644210 5.110463 3.323693 34 1 0 1.264709 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631998 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621443 4.624661 9.985578 38 1 0 1.203472 5.376448 12.014777 39 1 0 0.550259 6.231386 14.212736 40 1 0 0.605498 10.239821 12.682315 41 1 0 1.261046 9.371721 10.461037 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115624 4.649218 4.575085 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049337 6.339125 6.286190 26 C 4.667258 10.814884 8.398729 7.279534 7.192884 27 C 6.042411 11.987750 9.412368 8.616456 8.521829 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268448 8.069663 8.381694 8.332984 30 C 4.996058 10.016075 6.868883 7.002110 6.969846 31 C 8.168031 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361526 5.196855 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150681 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019218 39 H 6.725654 12.838023 10.434144 9.396028 9.285069 40 H 7.133311 11.627273 8.204771 9.012854 8.976895 41 H 4.949786 9.352121 5.932660 6.575013 6.575280 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710230 3.436278 5.559805 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659974 18 C 5.447328 4.458820 4.869540 6.839214 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460416 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113955 3.584929 5.766843 13.099566 35 H 6.247487 5.347677 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149176 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456624 10.036580 8.126090 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274035 3.493367 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034390 6.731698 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714111 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466690 10.272044 10.234265 9.428495 8.590214 30 C 8.145301 9.007751 9.037820 8.250183 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014336 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977718 10.079482 10.555297 10.047940 8.986058 39 H 11.037513 12.032351 12.339942 11.742598 10.769501 40 H 9.884103 10.591985 10.414463 9.544377 8.797487 41 H 7.484908 8.279045 8.195787 7.334323 6.465825 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310357 6.705436 7.293077 8.742446 34 H 3.872022 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137994 8.878781 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611142 10.960856 11.502310 10.794610 9.422753 34 H 8.928020 10.205466 10.584658 9.764536 8.423518 35 H 11.150070 12.173088 12.087973 10.959487 9.817795 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244378 43 H 7.790603 9.043847 9.407600 8.602466 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969140 4.998871 3.573111 0.000000 35 H 13.293220 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331701 6.968881 10.060730 38 H 4.567524 12.456749 9.351169 8.837697 11.423239 39 H 2.664813 14.566902 11.687093 11.013790 13.134830 40 H 2.667191 13.153031 11.410754 10.281916 11.082038 41 H 4.584259 10.742753 8.974731 7.876857 8.962872 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449391 10.359976 8.868527 43 H 3.377195 6.095170 7.739816 9.860240 9.135334 41 42 43 41 H 0.000000 42 H 6.509008 0.000000 43 H 6.764790 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065367797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713306797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000030 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3373 2676. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1924 1798. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000606 -0.000000161 -0.000000364 2 9 -0.000001831 0.000001781 0.000000710 3 9 0.000000329 0.000000004 0.000000135 4 8 -0.000001243 0.000000057 -0.000000459 5 1 -0.000001327 0.000000419 -0.000000193 6 7 -0.000002259 -0.000000176 -0.000001078 7 7 -0.000001128 -0.000000347 -0.000000744 8 7 -0.000001243 -0.000000431 -0.000000867 9 7 0.000000630 -0.000000194 0.000000099 10 7 0.000003488 -0.000000534 0.000000987 11 6 -0.000001750 -0.000000186 -0.000000886 12 6 -0.000001887 -0.000000346 -0.000001050 13 6 -0.000000699 -0.000000559 -0.000000745 14 6 -0.000000679 -0.000000016 -0.000000321 15 6 -0.000000684 0.000000439 0.000000121 16 6 -0.000001242 0.000000928 0.000000254 17 6 -0.000001290 0.000001373 0.000000594 18 6 -0.000000757 0.000001349 0.000000815 19 6 -0.000000219 0.000000957 0.000000642 20 6 -0.000000203 0.000000437 0.000000318 21 6 -0.000000042 -0.000000102 -0.000000109 22 6 0.000000033 -0.000000162 -0.000000096 23 6 -0.000000013 -0.000000252 -0.000000228 24 6 0.000000625 -0.000000250 0.000000042 25 6 0.000001220 -0.000000314 0.000000238 26 6 0.000001220 -0.000000411 0.000000161 27 6 0.000001794 -0.000000466 0.000000359 28 6 0.000002398 -0.000000431 0.000000636 29 6 0.000002416 -0.000000334 0.000000711 30 6 0.000001831 -0.000000288 0.000000507 31 6 0.000003000 -0.000000482 0.000000834 32 1 -0.000001849 -0.000000081 -0.000000826 33 1 -0.000002099 -0.000000392 -0.000001184 34 1 -0.000001690 0.000000936 0.000000073 35 1 -0.000000767 0.000001742 0.000001122 36 1 0.000000412 -0.000000138 0.000000058 37 1 -0.000000167 -0.000000278 -0.000000304 38 1 0.000000759 -0.000000436 -0.000000042 39 1 0.000001797 -0.000000534 0.000000297 40 1 0.000002871 -0.000000310 0.000000919 41 1 0.000001829 -0.000000213 0.000000573 42 1 -0.000000229 -0.000000705 -0.000000673 43 1 -0.000000750 -0.000000892 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001012 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 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 90 DE= -2.27D-12 DEPred=-2.47D-12 R= 9.19D-01 Trust test= 9.19D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00362 0.00532 0.00625 0.01020 Eigenvalues --- 0.01189 0.01251 0.01501 0.01635 0.01845 Eigenvalues --- 0.01876 0.01896 0.02016 0.02097 0.02113 Eigenvalues --- 0.02127 0.02145 0.02182 0.02188 0.02201 Eigenvalues --- 0.02231 0.02240 0.02255 0.02266 0.02294 Eigenvalues --- 0.02375 0.02471 0.02483 0.02507 0.02576 Eigenvalues --- 0.02676 0.03600 0.04684 0.05307 0.05541 Eigenvalues --- 0.05852 0.06108 0.06460 0.07390 0.07507 Eigenvalues --- 0.07934 0.08238 0.09241 0.12004 0.12876 Eigenvalues --- 0.14744 0.15485 0.15835 0.15927 0.15987 Eigenvalues --- 0.16005 0.16008 0.16020 0.16039 0.16132 Eigenvalues --- 0.16183 0.16681 0.19863 0.21976 0.22067 Eigenvalues --- 0.22811 0.22992 0.23245 0.23688 0.23729 Eigenvalues --- 0.23959 0.24298 0.24755 0.24867 0.24986 Eigenvalues --- 0.25147 0.25552 0.25847 0.26299 0.26814 Eigenvalues --- 0.28496 0.29965 0.33279 0.33800 0.34856 Eigenvalues --- 0.34907 0.35459 0.35544 0.35809 0.35869 Eigenvalues --- 0.35885 0.35924 0.35959 0.36118 0.36342 Eigenvalues --- 0.36445 0.36471 0.36890 0.38504 0.40849 Eigenvalues --- 0.41401 0.41597 0.42148 0.42710 0.42985 Eigenvalues --- 0.44083 0.45216 0.45695 0.46268 0.46612 Eigenvalues --- 0.46663 0.47199 0.47572 0.47756 0.49915 Eigenvalues --- 0.50888 0.52233 0.52551 0.52661 0.53417 Eigenvalues --- 0.53805 0.54870 0.55844 0.57150 0.57190 Eigenvalues --- 0.60836 0.66567 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.52608404D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11053964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 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-0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-2.881203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207800 7.359438 1.446864 3 9 0 3.021739 10.099791 4.842645 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811941 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152259 9.184178 15.913784 11 6 0 4.902500 7.589923 1.410660 12 6 0 4.726647 6.050763 2.807210 13 6 0 4.458342 7.509258 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344776 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345473 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071459 6.440556 12.146416 27 6 0 0.704653 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737162 9.179106 12.527204 30 6 0 1.103395 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010953 8.109755 0.473427 33 1 0 4.644223 5.110471 3.323693 34 1 0 1.264714 6.266220 3.222203 35 1 0 -0.175288 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203406 5.376443 12.014761 39 1 0 0.550192 6.231382 14.212718 40 1 0 0.605560 10.239827 12.682329 41 1 0 1.261111 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050562 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451002 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553472 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049336 6.339125 6.286189 26 C 4.667259 10.814864 8.398730 7.279534 7.192877 27 C 6.042411 11.987731 9.412369 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332988 30 C 4.996058 10.016085 6.868879 7.002110 6.969851 31 C 8.168032 13.504366 10.512571 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053720 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375173 10.844548 8.778132 7.119590 7.019206 39 H 6.725655 12.837995 10.434146 9.396028 9.285060 40 H 7.133312 11.627290 8.204765 9.012854 8.976902 41 H 4.949786 9.352144 5.932654 6.575014 6.575291 42 H 4.902221 6.217150 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624188 12.016694 16 C 4.132147 3.710229 3.436278 5.559803 12.870894 17 C 4.744898 4.273130 4.387959 6.599948 13.659967 18 C 5.447328 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460417 5.026435 12.078989 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461617 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204244 3.501431 30 C 10.757311 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980590 4.113954 3.584929 5.766841 13.099562 35 H 6.247488 5.347676 5.870931 7.760535 14.301561 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523700 9.440566 4.061915 5.615964 39 H 13.413391 12.575773 11.583513 5.805088 3.479377 40 H 12.606743 11.149165 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355743 9.360291 8.528434 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547646 5.658867 6.776455 38 H 11.446822 9.881646 8.164358 7.315458 8.345300 39 H 13.589735 12.147469 10.237262 9.412690 10.330594 40 H 12.350554 11.491283 9.156498 8.403660 8.920467 41 H 9.916861 9.034380 6.731682 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367838 6.278664 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972407 10.310305 9.714099 8.695066 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716270 4.828582 5.022174 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657689 38 H 8.977699 10.079456 10.555272 10.047924 8.986051 39 H 11.037496 12.032328 12.339920 11.742583 10.769493 40 H 9.884113 10.591999 10.414475 9.544383 8.797489 41 H 7.484923 8.279064 8.195805 7.334335 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512444 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205454 10.584655 9.764541 8.423524 35 H 11.150050 12.173068 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542932 8.529024 7.244368 43 H 7.790619 9.043862 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998870 3.573113 0.000000 35 H 13.293211 5.619043 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351183 8.837677 11.423209 39 H 2.664813 14.566908 11.687104 11.013773 13.134802 40 H 2.667191 13.153022 11.410748 10.281927 11.082053 41 H 4.584259 10.742744 8.974722 7.876872 8.962894 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145953 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449413 10.359992 8.868511 43 H 3.377195 6.095173 7.739845 9.860261 9.135318 41 42 43 41 H 0.000000 42 H 6.508987 0.000000 43 H 6.764769 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066261565 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714200560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3440 1157. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000604 -0.000000167 -0.000000387 2 9 -0.000001827 0.000001792 0.000000723 3 9 0.000000298 -0.000000019 0.000000113 4 8 -0.000001231 0.000000030 -0.000000476 5 1 -0.000001328 0.000000435 -0.000000191 6 7 -0.000002227 -0.000000192 -0.000001077 7 7 -0.000001135 -0.000000333 -0.000000742 8 7 -0.000001251 -0.000000456 -0.000000873 9 7 0.000000651 -0.000000203 0.000000095 10 7 0.000003490 -0.000000529 0.000000997 11 6 -0.000001758 -0.000000179 -0.000000871 12 6 -0.000001916 -0.000000337 -0.000001053 13 6 -0.000000688 -0.000000567 -0.000000730 14 6 -0.000000672 -0.000000039 -0.000000283 15 6 -0.000000692 0.000000498 0.000000091 16 6 -0.000001276 0.000000921 0.000000223 17 6 -0.000001283 0.000001338 0.000000584 18 6 -0.000000744 0.000001382 0.000000817 19 6 -0.000000185 0.000000869 0.000000695 20 6 -0.000000176 0.000000514 0.000000301 21 6 -0.000000038 -0.000000124 -0.000000116 22 6 0.000000046 -0.000000127 -0.000000104 23 6 -0.000000029 -0.000000236 -0.000000209 24 6 0.000000598 -0.000000260 0.000000058 25 6 0.000001231 -0.000000317 0.000000241 26 6 0.000001229 -0.000000406 0.000000162 27 6 0.000001813 -0.000000457 0.000000362 28 6 0.000002405 -0.000000432 0.000000617 29 6 0.000002397 -0.000000339 0.000000706 30 6 0.000001816 -0.000000288 0.000000517 31 6 0.000002995 -0.000000488 0.000000827 32 1 -0.000001848 -0.000000084 -0.000000826 33 1 -0.000002111 -0.000000393 -0.000001182 34 1 -0.000001687 0.000000931 0.000000085 35 1 -0.000000779 0.000001749 0.000001112 36 1 0.000000412 -0.000000131 0.000000060 37 1 -0.000000172 -0.000000279 -0.000000292 38 1 0.000000778 -0.000000441 -0.000000048 39 1 0.000001805 -0.000000534 0.000000300 40 1 0.000002864 -0.000000315 0.000000916 41 1 0.000001817 -0.000000213 0.000000569 42 1 -0.000000237 -0.000000690 -0.000000666 43 1 -0.000000750 -0.000000885 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 91 DE= 5.91D-12 DEPred=-2.88D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00346 0.00541 0.00630 0.01027 Eigenvalues --- 0.01194 0.01251 0.01500 0.01636 0.01845 Eigenvalues --- 0.01878 0.01899 0.02017 0.02096 0.02113 Eigenvalues --- 0.02127 0.02143 0.02182 0.02189 0.02202 Eigenvalues --- 0.02232 0.02239 0.02255 0.02266 0.02294 Eigenvalues --- 0.02373 0.02469 0.02483 0.02507 0.02571 Eigenvalues --- 0.02677 0.03597 0.04691 0.05315 0.05536 Eigenvalues --- 0.05899 0.06111 0.06476 0.07362 0.07511 Eigenvalues --- 0.07932 0.08239 0.09245 0.12005 0.12877 Eigenvalues --- 0.14701 0.15478 0.15850 0.15931 0.15987 Eigenvalues --- 0.16005 0.16008 0.16020 0.16039 0.16133 Eigenvalues --- 0.16187 0.16677 0.19848 0.21949 0.22043 Eigenvalues --- 0.22822 0.22993 0.23276 0.23688 0.23730 Eigenvalues --- 0.23960 0.24293 0.24765 0.24870 0.24987 Eigenvalues --- 0.25147 0.25551 0.25847 0.26302 0.26825 Eigenvalues --- 0.28488 0.29968 0.33265 0.33766 0.34858 Eigenvalues --- 0.34906 0.35459 0.35552 0.35810 0.35871 Eigenvalues --- 0.35886 0.35925 0.35959 0.36118 0.36342 Eigenvalues --- 0.36448 0.36468 0.36905 0.38608 0.40850 Eigenvalues --- 0.41390 0.41619 0.42140 0.42710 0.42985 Eigenvalues --- 0.44069 0.45230 0.45697 0.46269 0.46615 Eigenvalues --- 0.46656 0.47199 0.47571 0.47753 0.49913 Eigenvalues --- 0.50894 0.52228 0.52558 0.52676 0.53438 Eigenvalues --- 0.53862 0.54870 0.55871 0.57145 0.57221 Eigenvalues --- 0.60868 0.66732 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.55650620D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01598478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 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0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 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D82 -3.06857 0.00000 0.00000 0.00004 0.00004 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.127112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234380 5.337686 7.762971 2 9 0 -0.207796 7.359455 1.446856 3 9 0 3.021749 10.099790 4.842647 4 8 0 2.777991 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236909 1.509922 7 7 0 4.811948 8.239435 2.552737 8 7 0 4.709559 7.232485 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070907 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549341 8.051937 2.318910 18 6 0 0.526661 9.444748 2.298545 19 6 0 1.345487 10.136885 3.167225 20 6 0 2.114421 9.440421 4.052142 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783840 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071499 6.440558 12.146426 27 6 0 0.704694 6.915509 13.391582 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737124 9.179102 12.527196 30 6 0 1.103356 8.694033 11.286650 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010964 8.109746 0.473431 33 1 0 4.644209 5.110463 3.323693 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175271 9.935765 1.631998 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621442 4.624661 9.985578 38 1 0 1.203478 5.376449 12.014778 39 1 0 0.550265 6.231387 14.212737 40 1 0 0.605492 10.239820 12.682314 41 1 0 1.261040 9.371721 10.461036 42 1 0 4.739389 8.538930 5.022767 43 1 0 5.050555 6.842215 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323481 14.581659 11.553475 11.685212 11.595349 11 C 7.248672 5.115624 4.649218 4.575085 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049337 6.339125 6.286190 26 C 4.667258 10.814886 8.398729 7.279534 7.192885 27 C 6.042411 11.987752 9.412368 8.616456 8.521830 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268448 8.069663 8.381694 8.332983 30 C 4.996058 10.016075 6.868883 7.002110 6.969845 31 C 8.168031 13.504373 10.512574 10.529585 10.444560 32 H 8.278354 5.361526 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844583 8.778128 7.119590 7.019219 39 H 6.725654 12.838026 10.434144 9.396028 9.285069 40 H 7.133311 11.627272 8.204772 9.012854 8.976894 41 H 4.949786 9.352118 5.932661 6.575013 6.575279 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710230 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869567 20 C 4.924739 3.311681 3.460416 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834335 2.298776 7.751060 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461607 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815590 10.099405 4.204246 3.501431 30 C 10.757316 9.499555 8.751133 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113955 3.584929 5.766843 13.099566 35 H 6.247487 5.347677 5.870930 7.760539 14.301571 36 H 6.177944 4.665932 4.142966 2.547223 9.700475 37 H 9.214767 8.859630 7.686007 3.330747 7.686275 38 H 11.155650 10.523686 9.440549 4.061913 5.615965 39 H 13.413383 12.575762 11.583500 5.805087 3.479377 40 H 12.606751 11.149177 10.543080 4.840773 3.482956 41 H 10.143382 8.742551 8.102386 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456624 10.036579 8.126089 7.271985 8.210283 27 C 12.712940 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977196 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592496 7.365547 6.540517 7.221706 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274035 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446811 9.881631 8.164338 7.315454 8.345310 39 H 13.589727 12.147458 10.237247 9.412688 10.330603 40 H 12.350564 11.491291 9.156511 8.403663 8.920463 41 H 9.916871 9.034390 6.731699 5.930817 6.489239 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389380 26 C 8.938904 9.972425 10.310324 9.714111 8.695073 27 C 10.161167 11.131921 11.379113 10.738965 9.776894 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466690 10.272043 10.234264 9.428495 8.590214 30 C 8.145300 9.007751 9.037819 8.250183 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266692 8.466016 9.139052 8.772155 7.657691 38 H 8.977720 10.079484 10.555299 10.047941 8.986059 39 H 11.037514 12.032353 12.339944 11.742600 10.769502 40 H 9.884102 10.591984 10.414462 9.544376 8.797487 41 H 7.484907 8.279043 8.195786 7.334323 6.465825 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175676 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056704 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960855 11.502310 10.794610 9.422754 34 H 8.928021 10.205467 10.584658 9.764536 8.423517 35 H 11.150072 12.173090 12.087974 10.959487 9.817794 36 H 6.237204 7.306139 7.293622 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282699 9.431401 9.542930 8.529033 7.244378 43 H 7.790601 9.043846 9.407600 8.602467 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998871 3.573111 0.000000 35 H 13.293221 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456748 9.351168 8.837699 11.423241 39 H 2.664813 14.566901 11.687092 11.013791 13.134832 40 H 2.667191 13.153031 11.410755 10.281915 11.082037 41 H 4.584259 10.742754 8.974731 7.876856 8.962870 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100974 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449389 10.359974 8.868528 43 H 3.377195 6.095170 7.739814 9.860238 9.135336 41 42 43 41 H 0.000000 42 H 6.509010 0.000000 43 H 6.764792 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065312528 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713251527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000033 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2406 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3180 1135. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000607 -0.000000161 -0.000000360 2 9 -0.000001831 0.000001780 0.000000710 3 9 0.000000335 0.000000008 0.000000140 4 8 -0.000001242 0.000000058 -0.000000457 5 1 -0.000001328 0.000000418 -0.000000193 6 7 -0.000002261 -0.000000173 -0.000001080 7 7 -0.000001126 -0.000000350 -0.000000745 8 7 -0.000001245 -0.000000431 -0.000000866 9 7 0.000000629 -0.000000193 0.000000097 10 7 0.000003489 -0.000000535 0.000000985 11 6 -0.000001750 -0.000000186 -0.000000890 12 6 -0.000001883 -0.000000345 -0.000001046 13 6 -0.000000702 -0.000000560 -0.000000744 14 6 -0.000000680 -0.000000008 -0.000000326 15 6 -0.000000683 0.000000424 0.000000124 16 6 -0.000001239 0.000000932 0.000000255 17 6 -0.000001289 0.000001380 0.000000596 18 6 -0.000000758 0.000001343 0.000000816 19 6 -0.000000226 0.000000967 0.000000632 20 6 -0.000000208 0.000000428 0.000000319 21 6 -0.000000041 -0.000000102 -0.000000111 22 6 0.000000032 -0.000000164 -0.000000092 23 6 -0.000000011 -0.000000255 -0.000000233 24 6 0.000000626 -0.000000248 0.000000041 25 6 0.000001219 -0.000000313 0.000000237 26 6 0.000001220 -0.000000413 0.000000160 27 6 0.000001793 -0.000000470 0.000000359 28 6 0.000002398 -0.000000433 0.000000636 29 6 0.000002418 -0.000000331 0.000000709 30 6 0.000001833 -0.000000289 0.000000504 31 6 0.000002998 -0.000000478 0.000000843 32 1 -0.000001849 -0.000000081 -0.000000826 33 1 -0.000002099 -0.000000392 -0.000001183 34 1 -0.000001690 0.000000937 0.000000074 35 1 -0.000000765 0.000001740 0.000001123 36 1 0.000000412 -0.000000138 0.000000058 37 1 -0.000000166 -0.000000278 -0.000000305 38 1 0.000000758 -0.000000435 -0.000000042 39 1 0.000001796 -0.000000534 0.000000297 40 1 0.000002872 -0.000000309 0.000000919 41 1 0.000001830 -0.000000213 0.000000574 42 1 -0.000000228 -0.000000705 -0.000000674 43 1 -0.000000749 -0.000000893 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 0.000000012 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 92 DE= 3.64D-12 DEPred=-3.13D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00112 0.00363 0.00531 0.00624 0.01019 Eigenvalues --- 0.01189 0.01249 0.01501 0.01635 0.01845 Eigenvalues --- 0.01875 0.01896 0.02016 0.02096 0.02113 Eigenvalues --- 0.02127 0.02145 0.02182 0.02187 0.02200 Eigenvalues --- 0.02232 0.02240 0.02255 0.02266 0.02294 Eigenvalues --- 0.02375 0.02472 0.02483 0.02507 0.02579 Eigenvalues --- 0.02678 0.03601 0.04683 0.05307 0.05541 Eigenvalues --- 0.05853 0.06105 0.06459 0.07393 0.07506 Eigenvalues --- 0.07934 0.08238 0.09241 0.12006 0.12876 Eigenvalues --- 0.14750 0.15484 0.15831 0.15927 0.15987 Eigenvalues --- 0.16005 0.16009 0.16020 0.16040 0.16132 Eigenvalues --- 0.16184 0.16682 0.19867 0.21975 0.22068 Eigenvalues --- 0.22811 0.22992 0.23242 0.23688 0.23730 Eigenvalues --- 0.23960 0.24300 0.24755 0.24865 0.24986 Eigenvalues --- 0.25149 0.25555 0.25847 0.26302 0.26816 Eigenvalues --- 0.28496 0.29980 0.33276 0.33805 0.34855 Eigenvalues --- 0.34907 0.35459 0.35545 0.35809 0.35869 Eigenvalues --- 0.35885 0.35925 0.35959 0.36118 0.36342 Eigenvalues --- 0.36447 0.36473 0.36893 0.38495 0.40849 Eigenvalues --- 0.41401 0.41601 0.42145 0.42717 0.42985 Eigenvalues --- 0.44078 0.45211 0.45702 0.46269 0.46612 Eigenvalues --- 0.46654 0.47201 0.47572 0.47753 0.49913 Eigenvalues --- 0.50901 0.52238 0.52551 0.52668 0.53416 Eigenvalues --- 0.53802 0.54874 0.55855 0.57154 0.57185 Eigenvalues --- 0.60839 0.66550 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.37573341D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11657004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00004 -0.00004 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00004 -0.00004 0.06183 D81 0.07224 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-0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.733231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207801 7.359437 1.446864 3 9 0 3.021738 10.099792 4.842645 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811941 8.239444 2.552733 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152259 9.184179 15.913784 11 6 0 4.902500 7.589924 1.410660 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509258 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344776 3.255834 17 6 0 0.549335 8.051923 2.318915 18 6 0 0.526647 9.444734 2.298549 19 6 0 1.345473 10.136876 3.167226 20 6 0 2.114412 9.440417 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071458 6.440555 12.146416 27 6 0 0.704651 6.915507 13.391571 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737164 9.179107 12.527204 30 6 0 1.103397 8.694036 11.286659 31 6 0 0.155959 8.783331 14.871024 32 1 0 5.010952 8.109755 0.473426 33 1 0 4.644224 5.110471 3.323693 34 1 0 1.264714 6.266220 3.222203 35 1 0 -0.175289 9.935747 1.632004 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203402 5.376443 12.014760 39 1 0 0.550188 6.231382 14.212717 40 1 0 0.605564 10.239827 12.682330 41 1 0 1.261114 9.371726 10.461053 42 1 0 4.739387 8.538940 5.022763 43 1 0 5.050562 6.842227 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451002 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581650 11.553472 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106508 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049336 6.339125 6.286189 26 C 4.667259 10.814862 8.398730 7.279534 7.192877 27 C 6.042411 11.987729 9.412369 8.616456 8.521823 28 C 6.745811 12.197495 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332988 30 C 4.996058 10.016085 6.868879 7.002110 6.969851 31 C 8.168032 13.504365 10.512571 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053720 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187369 5.075187 38 H 4.375173 10.844546 8.778132 7.119590 7.019205 39 H 6.725655 12.837993 10.434146 9.396028 9.285059 40 H 7.133312 11.627291 8.204765 9.012854 8.976903 41 H 4.949786 9.352145 5.932654 6.575014 6.575291 42 H 4.902221 6.217150 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624188 12.016693 16 C 4.132147 3.710229 3.436278 5.559803 12.870894 17 C 4.744898 4.273130 4.387959 6.599947 13.659966 18 C 5.447329 4.458820 4.869540 6.839211 13.634640 19 C 5.504071 3.999282 4.453252 6.129400 12.869559 20 C 4.924739 3.311680 3.460417 5.026435 12.078989 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461617 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204244 3.501431 30 C 10.757311 9.499548 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980590 4.113954 3.584929 5.766841 13.099562 35 H 6.247488 5.347676 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523701 9.440567 4.061915 5.615964 39 H 13.413392 12.575773 11.583514 5.805088 3.479377 40 H 12.606743 11.149164 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817287 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456630 10.036588 8.126102 7.271986 8.210275 27 C 12.712946 11.355744 9.360292 8.528435 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991161 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998478 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547646 5.658867 6.776455 38 H 11.446823 9.881647 8.164359 7.315458 8.345300 39 H 13.589736 12.147470 10.237263 9.412690 10.330593 40 H 12.350554 11.491282 9.156497 8.403660 8.920467 41 H 9.916860 9.034380 6.731681 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762836 6.632992 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400007 7.389376 26 C 8.938890 9.972406 10.310304 9.714098 8.695066 27 C 10.161153 11.131903 11.379095 10.738952 9.776886 28 C 10.400108 11.269746 11.346632 10.612500 9.732242 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757835 12.579553 12.595316 11.841702 11.014331 32 H 4.716270 4.828582 5.022174 4.980113 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139047 8.772152 7.657689 38 H 8.977698 10.079455 10.555271 10.047923 8.986050 39 H 11.037495 12.032327 12.339918 11.742582 10.769493 40 H 9.884113 10.591999 10.414475 9.544383 8.797489 41 H 7.484923 8.279065 8.195806 7.334335 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891521 7.085111 43 H 2.822327 3.551090 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960864 11.502313 10.794607 9.422750 34 H 8.928007 10.205453 10.584654 9.764541 8.423524 35 H 11.150049 12.173067 12.087964 10.959492 9.817803 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282714 9.431414 9.542932 8.529023 7.244367 43 H 7.790620 9.043862 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998869 3.573113 0.000000 35 H 13.293211 5.619043 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351184 8.837676 11.423208 39 H 2.664813 14.566908 11.687105 11.013772 13.134801 40 H 2.667191 13.153022 11.410747 10.281928 11.082053 41 H 4.584259 10.742744 8.974722 7.876873 8.962895 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145953 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449414 10.359993 8.868510 43 H 3.377195 6.095173 7.739846 9.860262 9.135318 41 42 43 41 H 0.000000 42 H 6.508986 0.000000 43 H 6.764768 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066329592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714268586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2008 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000605 -0.000000167 -0.000000388 2 9 -0.000001827 0.000001792 0.000000723 3 9 0.000000295 -0.000000022 0.000000110 4 8 -0.000001231 0.000000025 -0.000000478 5 1 -0.000001327 0.000000436 -0.000000191 6 7 -0.000002224 -0.000000193 -0.000001078 7 7 -0.000001135 -0.000000332 -0.000000742 8 7 -0.000001252 -0.000000459 -0.000000875 9 7 0.000000654 -0.000000203 0.000000093 10 7 0.000003490 -0.000000528 0.000000999 11 6 -0.000001760 -0.000000177 -0.000000871 12 6 -0.000001918 -0.000000336 -0.000001051 13 6 -0.000000687 -0.000000568 -0.000000728 14 6 -0.000000674 -0.000000037 -0.000000278 15 6 -0.000000690 0.000000503 0.000000091 16 6 -0.000001279 0.000000920 0.000000219 17 6 -0.000001284 0.000001334 0.000000583 18 6 -0.000000744 0.000001385 0.000000817 19 6 -0.000000180 0.000000863 0.000000702 20 6 -0.000000172 0.000000522 0.000000299 21 6 -0.000000038 -0.000000126 -0.000000118 22 6 0.000000048 -0.000000124 -0.000000104 23 6 -0.000000029 -0.000000235 -0.000000210 24 6 0.000000595 -0.000000261 0.000000062 25 6 0.000001232 -0.000000316 0.000000241 26 6 0.000001229 -0.000000405 0.000000162 27 6 0.000001814 -0.000000452 0.000000363 28 6 0.000002405 -0.000000433 0.000000616 29 6 0.000002395 -0.000000341 0.000000709 30 6 0.000001815 -0.000000288 0.000000518 31 6 0.000002995 -0.000000491 0.000000821 32 1 -0.000001848 -0.000000084 -0.000000826 33 1 -0.000002111 -0.000000393 -0.000001182 34 1 -0.000001687 0.000000930 0.000000086 35 1 -0.000000780 0.000001750 0.000001111 36 1 0.000000411 -0.000000130 0.000000061 37 1 -0.000000173 -0.000000280 -0.000000291 38 1 0.000000779 -0.000000442 -0.000000048 39 1 0.000001805 -0.000000534 0.000000300 40 1 0.000002864 -0.000000316 0.000000915 41 1 0.000001816 -0.000000213 0.000000568 42 1 -0.000000237 -0.000000688 -0.000000666 43 1 -0.000000750 -0.000000885 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 93 DE= 3.05D-11 DEPred=-3.73D-12 R=-8.16D+00 Trust test=-8.16D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00345 0.00541 0.00630 0.01027 Eigenvalues --- 0.01194 0.01250 0.01499 0.01636 0.01845 Eigenvalues --- 0.01878 0.01899 0.02018 0.02095 0.02113 Eigenvalues --- 0.02127 0.02143 0.02182 0.02189 0.02202 Eigenvalues --- 0.02232 0.02240 0.02255 0.02267 0.02294 Eigenvalues --- 0.02373 0.02470 0.02483 0.02507 0.02573 Eigenvalues --- 0.02679 0.03597 0.04692 0.05316 0.05536 Eigenvalues --- 0.05907 0.06108 0.06477 0.07362 0.07511 Eigenvalues --- 0.07932 0.08239 0.09246 0.12006 0.12878 Eigenvalues --- 0.14700 0.15476 0.15849 0.15932 0.15987 Eigenvalues --- 0.16006 0.16009 0.16020 0.16040 0.16133 Eigenvalues --- 0.16189 0.16678 0.19850 0.21946 0.22041 Eigenvalues --- 0.22823 0.22994 0.23278 0.23688 0.23731 Eigenvalues --- 0.23961 0.24295 0.24766 0.24869 0.24988 Eigenvalues --- 0.25149 0.25553 0.25847 0.26304 0.26829 Eigenvalues --- 0.28488 0.29982 0.33261 0.33768 0.34856 Eigenvalues --- 0.34906 0.35458 0.35555 0.35810 0.35871 Eigenvalues --- 0.35887 0.35925 0.35959 0.36118 0.36342 Eigenvalues --- 0.36449 0.36470 0.36910 0.38613 0.40850 Eigenvalues --- 0.41392 0.41624 0.42138 0.42716 0.42985 Eigenvalues --- 0.44061 0.45227 0.45704 0.46270 0.46614 Eigenvalues --- 0.46647 0.47200 0.47571 0.47749 0.49913 Eigenvalues --- 0.50906 0.52233 0.52560 0.52687 0.53440 Eigenvalues --- 0.53868 0.54874 0.55884 0.57147 0.57223 Eigenvalues --- 0.60875 0.66735 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.32208972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00916775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 -0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 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0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 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D82 -3.06857 0.00000 0.00000 0.00004 0.00004 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-4.043997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234379 5.337686 7.762971 2 9 0 -0.207796 7.359457 1.446856 3 9 0 3.021750 10.099790 4.842648 4 8 0 2.777990 5.894571 5.090832 5 1 0 1.833354 5.707145 5.031704 6 7 0 4.858084 6.236909 1.509923 7 7 0 4.811948 8.239434 2.552737 8 7 0 4.709559 7.232484 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184175 15.913788 11 6 0 4.902506 7.589914 1.410664 12 6 0 4.726639 6.050754 2.807212 13 6 0 4.458339 7.509249 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280508 7.344786 3.255830 17 6 0 0.549342 8.051938 2.318910 18 6 0 0.526662 9.444749 2.298544 19 6 0 1.345489 10.136886 3.167224 20 6 0 2.114422 9.440422 4.052142 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783839 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071502 6.440559 12.146427 27 6 0 0.704698 6.915509 13.391583 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737120 9.179102 12.527195 30 6 0 1.103352 8.694033 11.286649 31 6 0 0.155964 8.783329 14.871028 32 1 0 5.010965 8.109746 0.473431 33 1 0 4.644208 5.110462 3.323693 34 1 0 1.264708 6.266230 3.222198 35 1 0 -0.175269 9.935766 1.631997 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621441 4.624661 9.985578 38 1 0 1.203485 5.376449 12.014780 39 1 0 0.550272 6.231387 14.212739 40 1 0 0.605486 10.239820 12.682313 41 1 0 1.261034 9.371720 10.461034 42 1 0 4.739389 8.538929 5.022767 43 1 0 5.050554 6.842214 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726402 4.190859 4.239853 10 N 9.323481 14.581660 11.553475 11.685212 11.595349 11 C 7.248672 5.115624 4.649218 4.575085 5.106510 12 C 5.592796 5.283173 4.841935 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049337 6.339125 6.286190 26 C 4.667258 10.814888 8.398728 7.279534 7.192885 27 C 6.042411 11.987754 9.412368 8.616456 8.521830 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268447 8.069664 8.381694 8.332983 30 C 4.996058 10.016073 6.868883 7.002110 6.969845 31 C 8.168031 13.504374 10.512574 10.529585 10.444560 32 H 8.278354 5.361526 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844586 8.778127 7.119590 7.019220 39 H 6.725654 12.838029 10.434144 9.396028 9.285070 40 H 7.133311 11.627270 8.204772 9.012854 8.976893 41 H 4.949786 9.352116 5.932662 6.575013 6.575278 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710230 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659975 18 C 5.447328 4.458820 4.869540 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924739 3.311681 3.460416 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834335 2.298776 7.751060 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461606 3.706818 4.818507 27 C 12.604958 11.666313 10.724296 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501431 30 C 10.757316 9.499555 8.751134 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113954 3.584929 5.766843 13.099566 35 H 6.247487 5.347677 5.870930 7.760539 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859630 7.686007 3.330747 7.686275 38 H 11.155649 10.523684 9.440548 4.061913 5.615965 39 H 13.413382 12.575761 11.583499 5.805087 3.479377 40 H 12.606752 11.149178 10.543081 4.840773 3.482956 41 H 10.143383 8.742552 8.102388 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834952 5.423813 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456623 10.036579 8.126088 7.271984 8.210284 27 C 12.712940 11.355735 9.360280 8.528433 9.402722 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977196 10.962705 8.704449 7.910418 8.548422 30 C 10.638972 9.592496 7.365547 6.540517 7.221706 31 C 14.322545 13.186875 10.991159 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274035 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446810 9.881630 8.164336 7.315454 8.345311 39 H 13.589726 12.147457 10.237245 9.412688 10.330604 40 H 12.350565 11.491292 9.156513 8.403664 8.920462 41 H 9.916872 9.034391 6.731701 5.930817 6.489239 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400013 7.389380 26 C 8.938905 9.972427 10.310325 9.714113 8.695074 27 C 10.161168 11.131923 11.379115 10.738966 9.776894 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466689 10.272042 10.234264 9.428495 8.590214 30 C 8.145299 9.007750 9.037819 8.250182 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014336 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977722 10.079486 10.555301 10.047943 8.986060 39 H 11.037516 12.032356 12.339947 11.742601 10.769503 40 H 9.884101 10.591983 10.414461 9.544376 8.797486 41 H 7.484905 8.279041 8.195784 7.334321 6.465824 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203213 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563970 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085108 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432393 13.669265 13.856632 12.833648 11.512450 33 H 9.611140 10.960855 11.502310 10.794610 9.422754 34 H 8.928023 10.205468 10.584659 9.764535 8.423517 35 H 11.150074 12.173092 12.087975 10.959486 9.817794 36 H 6.237204 7.306139 7.293622 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282698 9.431400 9.542930 8.529034 7.244380 43 H 7.790600 9.043844 9.407600 8.602468 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998871 3.573110 0.000000 35 H 13.293222 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456747 9.351166 8.837701 11.423244 39 H 2.664813 14.566901 11.687091 11.013793 13.134835 40 H 2.667191 13.153032 11.410755 10.281914 11.082035 41 H 4.584259 10.742755 8.974732 7.876854 8.962868 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449387 10.359973 8.868530 43 H 3.377195 6.095169 7.739811 9.860236 9.135337 41 42 43 41 H 0.000000 42 H 6.509012 0.000000 43 H 6.764794 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065256786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713195786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3199 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000609 -0.000000161 -0.000000356 2 9 -0.000001831 0.000001779 0.000000708 3 9 0.000000340 0.000000011 0.000000143 4 8 -0.000001243 0.000000058 -0.000000456 5 1 -0.000001329 0.000000417 -0.000000192 6 7 -0.000002264 -0.000000170 -0.000001082 7 7 -0.000001123 -0.000000354 -0.000000746 8 7 -0.000001247 -0.000000431 -0.000000866 9 7 0.000000628 -0.000000193 0.000000095 10 7 0.000003490 -0.000000536 0.000000983 11 6 -0.000001750 -0.000000184 -0.000000894 12 6 -0.000001879 -0.000000344 -0.000001041 13 6 -0.000000705 -0.000000561 -0.000000743 14 6 -0.000000683 -0.000000001 -0.000000330 15 6 -0.000000680 0.000000413 0.000000128 16 6 -0.000001236 0.000000935 0.000000256 17 6 -0.000001289 0.000001385 0.000000598 18 6 -0.000000760 0.000001338 0.000000816 19 6 -0.000000230 0.000000977 0.000000626 20 6 -0.000000211 0.000000420 0.000000320 21 6 -0.000000041 -0.000000102 -0.000000113 22 6 0.000000031 -0.000000167 -0.000000088 23 6 -0.000000008 -0.000000256 -0.000000237 24 6 0.000000627 -0.000000247 0.000000042 25 6 0.000001219 -0.000000312 0.000000237 26 6 0.000001220 -0.000000414 0.000000158 27 6 0.000001791 -0.000000473 0.000000359 28 6 0.000002399 -0.000000434 0.000000636 29 6 0.000002420 -0.000000327 0.000000707 30 6 0.000001835 -0.000000290 0.000000501 31 6 0.000002995 -0.000000475 0.000000849 32 1 -0.000001849 -0.000000081 -0.000000827 33 1 -0.000002098 -0.000000392 -0.000001183 34 1 -0.000001691 0.000000938 0.000000074 35 1 -0.000000764 0.000001740 0.000001125 36 1 0.000000411 -0.000000138 0.000000058 37 1 -0.000000166 -0.000000278 -0.000000306 38 1 0.000000756 -0.000000435 -0.000000041 39 1 0.000001795 -0.000000535 0.000000297 40 1 0.000002872 -0.000000308 0.000000920 41 1 0.000001831 -0.000000213 0.000000575 42 1 -0.000000227 -0.000000706 -0.000000674 43 1 -0.000000749 -0.000000893 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000014 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 94 DE= -2.96D-11 DEPred=-4.04D-12 R= 7.31D+00 Trust test= 7.31D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00112 0.00364 0.00530 0.00624 0.01018 Eigenvalues --- 0.01188 0.01248 0.01502 0.01635 0.01845 Eigenvalues --- 0.01875 0.01896 0.02016 0.02095 0.02113 Eigenvalues --- 0.02127 0.02145 0.02182 0.02187 0.02200 Eigenvalues --- 0.02232 0.02240 0.02255 0.02266 0.02294 Eigenvalues --- 0.02376 0.02473 0.02484 0.02507 0.02583 Eigenvalues --- 0.02680 0.03601 0.04682 0.05307 0.05543 Eigenvalues --- 0.05854 0.06101 0.06457 0.07398 0.07504 Eigenvalues --- 0.07935 0.08238 0.09241 0.12008 0.12877 Eigenvalues --- 0.14756 0.15483 0.15826 0.15927 0.15987 Eigenvalues --- 0.16005 0.16009 0.16020 0.16040 0.16132 Eigenvalues --- 0.16185 0.16683 0.19872 0.21975 0.22070 Eigenvalues --- 0.22809 0.22992 0.23240 0.23688 0.23732 Eigenvalues --- 0.23961 0.24302 0.24756 0.24863 0.24986 Eigenvalues --- 0.25153 0.25557 0.25847 0.26304 0.26819 Eigenvalues --- 0.28498 0.29995 0.33275 0.33809 0.34853 Eigenvalues --- 0.34907 0.35459 0.35547 0.35809 0.35869 Eigenvalues --- 0.35886 0.35925 0.35959 0.36118 0.36343 Eigenvalues --- 0.36448 0.36475 0.36896 0.38485 0.40849 Eigenvalues --- 0.41401 0.41604 0.42145 0.42723 0.42985 Eigenvalues --- 0.44073 0.45206 0.45710 0.46269 0.46610 Eigenvalues --- 0.46647 0.47202 0.47573 0.47748 0.49912 Eigenvalues --- 0.50913 0.52243 0.52553 0.52679 0.53414 Eigenvalues --- 0.53802 0.54878 0.55866 0.57159 0.57181 Eigenvalues --- 0.60841 0.66523 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.51156113D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12417163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00004 -0.00004 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00004 -0.00004 0.06183 D81 0.07225 -0.00000 0.00000 -0.00005 -0.00005 0.07220 D82 -3.06853 -0.00000 0.00000 -0.00004 -0.00004 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-4.909368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337686 7.762973 2 9 0 -0.207801 7.359436 1.446865 3 9 0 3.021738 10.099792 4.842645 4 8 0 2.778004 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811940 8.239444 2.552733 8 7 0 4.709560 7.232495 3.448183 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152259 9.184179 15.913783 11 6 0 4.902499 7.589924 1.410660 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509259 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344775 3.255835 17 6 0 0.549335 8.051923 2.318916 18 6 0 0.526647 9.444734 2.298550 19 6 0 1.345472 10.136876 3.167227 20 6 0 2.114412 9.440417 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246374 7.099553 7.624131 23 6 0 1.783851 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071455 6.440555 12.146415 27 6 0 0.704649 6.915507 13.391570 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737166 9.179107 12.527205 30 6 0 1.103399 8.694037 11.286659 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010952 8.109755 0.473426 33 1 0 4.644224 5.110472 3.323693 34 1 0 1.264714 6.266219 3.222203 35 1 0 -0.175290 9.935746 1.632004 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621460 4.624660 9.985580 38 1 0 1.203398 5.376442 12.014759 39 1 0 0.550184 6.231382 14.212716 40 1 0 0.605567 10.239828 12.682331 41 1 0 1.261118 9.371727 10.461054 42 1 0 4.739387 8.538941 5.022763 43 1 0 5.050562 6.842227 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496965 5.214898 3.451002 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581650 11.553472 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106508 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747535 7.049336 6.339125 6.286189 26 C 4.667259 10.814861 8.398730 7.279534 7.192877 27 C 6.042411 11.987728 9.412369 8.616456 8.521823 28 C 6.745812 12.197494 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332988 30 C 4.996058 10.016085 6.868879 7.002110 6.969851 31 C 8.168032 13.504364 10.512571 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053720 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150675 7.641180 5.187369 5.075187 38 H 4.375173 10.844544 8.778133 7.119590 7.019205 39 H 6.725655 12.837991 10.434146 9.396028 9.285059 40 H 7.133312 11.627292 8.204765 9.012854 8.976903 41 H 4.949786 9.352146 5.932654 6.575014 6.575292 42 H 4.902221 6.217150 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132147 3.710229 3.436278 5.559802 12.870893 17 C 4.744898 4.273130 4.387959 6.599947 13.659966 18 C 5.447329 4.458820 4.869541 6.839210 13.634639 19 C 5.504071 3.999282 4.453253 6.129400 12.869559 20 C 4.924739 3.311680 3.460417 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371226 2.431994 5.371732 26 C 11.292257 10.453036 9.461618 3.706819 4.818507 27 C 12.604965 11.666321 10.724306 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125140 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980590 4.113954 3.584930 5.766840 13.099561 35 H 6.247488 5.347676 5.870931 7.760534 14.301559 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686009 3.330747 7.686279 38 H 11.155663 10.523701 9.440568 4.061915 5.615964 39 H 13.413392 12.575774 11.583514 5.805088 3.479377 40 H 12.606743 11.149164 10.543068 4.840771 3.482956 41 H 10.143372 8.742536 8.102371 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219099 5.638879 4.715266 5.817287 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036589 8.126102 7.271986 8.210275 27 C 12.712946 11.355744 9.360292 8.528435 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638965 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998478 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547646 5.658867 6.776455 38 H 11.446824 9.881647 8.164361 7.315458 8.345299 39 H 13.589736 12.147471 10.237264 9.412690 10.330593 40 H 12.350553 11.491282 9.156497 8.403660 8.920467 41 H 9.916860 9.034379 6.731680 5.930813 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412589 7.605928 8.200546 7.762836 6.632992 24 C 6.523798 7.609642 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400007 7.389376 26 C 8.938889 9.972405 10.310303 9.714098 8.695066 27 C 10.161152 11.131902 11.379094 10.738951 9.776886 28 C 10.400107 11.269745 11.346631 10.612500 9.732242 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757835 12.579552 12.595316 11.841702 11.014331 32 H 4.716270 4.828581 5.022174 4.980113 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772151 7.657689 38 H 8.977697 10.079453 10.555269 10.047922 8.986050 39 H 11.037494 12.032326 12.339917 11.742581 10.769492 40 H 9.884113 10.592000 10.414476 9.544384 8.797489 41 H 7.484924 8.279066 8.195807 7.334336 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057906 9.137988 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891521 7.085112 43 H 2.822327 3.551090 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960865 11.502313 10.794607 9.422750 34 H 8.928006 10.205453 10.584654 9.764542 8.423525 35 H 11.150048 12.173065 12.087964 10.959492 9.817803 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282714 9.431414 9.542932 8.529023 7.244367 43 H 7.790621 9.043863 9.407604 8.602457 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998869 3.573114 0.000000 35 H 13.293210 5.619043 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682491 7.331703 6.968877 10.060724 38 H 4.567524 12.456758 9.351185 8.837675 11.423206 39 H 2.664813 14.566909 11.687106 11.013771 13.134799 40 H 2.667191 13.153021 11.410747 10.281928 11.082054 41 H 4.584259 10.742743 8.974721 7.876874 8.962896 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783309 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311467 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449415 10.359994 8.868509 43 H 3.377195 6.095173 7.739848 9.860264 9.135317 41 42 43 41 H 0.000000 42 H 6.508985 0.000000 43 H 6.764766 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066425976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714364969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3196 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2696. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000605 -0.000000168 -0.000000389 2 9 -0.000001826 0.000001792 0.000000723 3 9 0.000000293 -0.000000024 0.000000109 4 8 -0.000001231 0.000000020 -0.000000481 5 1 -0.000001327 0.000000438 -0.000000190 6 7 -0.000002220 -0.000000194 -0.000001079 7 7 -0.000001134 -0.000000333 -0.000000743 8 7 -0.000001253 -0.000000462 -0.000000876 9 7 0.000000656 -0.000000204 0.000000090 10 7 0.000003490 -0.000000528 0.000001000 11 6 -0.000001762 -0.000000173 -0.000000872 12 6 -0.000001921 -0.000000335 -0.000001048 13 6 -0.000000687 -0.000000569 -0.000000725 14 6 -0.000000675 -0.000000034 -0.000000274 15 6 -0.000000688 0.000000505 0.000000089 16 6 -0.000001281 0.000000920 0.000000216 17 6 -0.000001285 0.000001331 0.000000582 18 6 -0.000000743 0.000001386 0.000000817 19 6 -0.000000176 0.000000857 0.000000707 20 6 -0.000000170 0.000000528 0.000000296 21 6 -0.000000038 -0.000000129 -0.000000120 22 6 0.000000049 -0.000000120 -0.000000104 23 6 -0.000000029 -0.000000234 -0.000000211 24 6 0.000000593 -0.000000261 0.000000066 25 6 0.000001232 -0.000000316 0.000000241 26 6 0.000001230 -0.000000405 0.000000162 27 6 0.000001814 -0.000000448 0.000000365 28 6 0.000002406 -0.000000433 0.000000614 29 6 0.000002393 -0.000000342 0.000000712 30 6 0.000001814 -0.000000289 0.000000519 31 6 0.000002995 -0.000000493 0.000000817 32 1 -0.000001848 -0.000000084 -0.000000827 33 1 -0.000002113 -0.000000393 -0.000001182 34 1 -0.000001686 0.000000930 0.000000089 35 1 -0.000000782 0.000001751 0.000001110 36 1 0.000000411 -0.000000130 0.000000061 37 1 -0.000000174 -0.000000280 -0.000000290 38 1 0.000000781 -0.000000442 -0.000000049 39 1 0.000001806 -0.000000534 0.000000299 40 1 0.000002863 -0.000000317 0.000000915 41 1 0.000001815 -0.000000213 0.000000568 42 1 -0.000000238 -0.000000687 -0.000000666 43 1 -0.000000749 -0.000000884 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000013 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 95 DE= -2.05D-11 DEPred=-4.91D-12 R= 4.17D+00 Trust test= 4.17D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00344 0.00542 0.00630 0.01026 Eigenvalues --- 0.01195 0.01249 0.01499 0.01636 0.01845 Eigenvalues --- 0.01878 0.01899 0.02018 0.02095 0.02113 Eigenvalues --- 0.02127 0.02143 0.02182 0.02189 0.02202 Eigenvalues --- 0.02232 0.02240 0.02255 0.02267 0.02294 Eigenvalues --- 0.02373 0.02471 0.02484 0.02507 0.02575 Eigenvalues --- 0.02680 0.03597 0.04692 0.05317 0.05537 Eigenvalues --- 0.05915 0.06105 0.06478 0.07362 0.07510 Eigenvalues --- 0.07932 0.08239 0.09246 0.12007 0.12879 Eigenvalues --- 0.14699 0.15474 0.15847 0.15933 0.15987 Eigenvalues --- 0.16006 0.16009 0.16020 0.16040 0.16133 Eigenvalues --- 0.16191 0.16678 0.19852 0.21941 0.22040 Eigenvalues --- 0.22824 0.22994 0.23280 0.23687 0.23733 Eigenvalues --- 0.23961 0.24296 0.24768 0.24868 0.24988 Eigenvalues --- 0.25152 0.25555 0.25847 0.26306 0.26833 Eigenvalues --- 0.28490 0.29996 0.33257 0.33769 0.34855 Eigenvalues --- 0.34906 0.35458 0.35558 0.35811 0.35871 Eigenvalues --- 0.35887 0.35926 0.35959 0.36118 0.36343 Eigenvalues --- 0.36450 0.36472 0.36914 0.38619 0.40851 Eigenvalues --- 0.41393 0.41629 0.42137 0.42721 0.42985 Eigenvalues --- 0.44055 0.45225 0.45711 0.46270 0.46612 Eigenvalues --- 0.46639 0.47202 0.47572 0.47745 0.49913 Eigenvalues --- 0.50917 0.52237 0.52562 0.52701 0.53440 Eigenvalues --- 0.53877 0.54878 0.55898 0.57149 0.57225 Eigenvalues --- 0.60882 0.66736 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.27459664D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00188343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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D82 -3.06857 0.00000 0.00000 0.00005 0.00005 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.229054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234378 5.337686 7.762971 2 9 0 -0.207796 7.359459 1.446855 3 9 0 3.021751 10.099790 4.842648 4 8 0 2.777989 5.894571 5.090832 5 1 0 1.833353 5.707146 5.031704 6 7 0 4.858084 6.236908 1.509923 7 7 0 4.811949 8.239433 2.552738 8 7 0 4.709558 7.232484 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152251 9.184175 15.913788 11 6 0 4.902507 7.589914 1.410664 12 6 0 4.726638 6.050753 2.807212 13 6 0 4.458339 7.509248 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280508 7.344787 3.255830 17 6 0 0.549342 8.051939 2.318909 18 6 0 0.526663 9.444751 2.298544 19 6 0 1.345490 10.136887 3.167224 20 6 0 2.114423 9.440422 4.052142 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246366 7.099553 7.624130 23 6 0 1.783838 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071506 6.440559 12.146428 27 6 0 0.704702 6.915509 13.391584 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737116 9.179102 12.527194 30 6 0 1.103348 8.694032 11.286648 31 6 0 0.155964 8.783329 14.871028 32 1 0 5.010966 8.109745 0.473431 33 1 0 4.644206 5.110461 3.323694 34 1 0 1.264708 6.266231 3.222197 35 1 0 -0.175268 9.935768 1.631997 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621439 4.624661 9.985578 38 1 0 1.203492 5.376450 12.014782 39 1 0 0.550279 6.231387 14.212741 40 1 0 0.605479 10.239819 12.682311 41 1 0 1.261026 9.371720 10.461032 42 1 0 4.739389 8.538928 5.022767 43 1 0 5.050554 6.842212 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726402 4.190859 4.239853 10 N 9.323481 14.581660 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045844 4.883217 4.854749 25 C 3.983754 9.747544 7.049337 6.339125 6.286190 26 C 4.667258 10.814890 8.398728 7.279534 7.192886 27 C 6.042411 11.987756 9.412368 8.616456 8.521831 28 C 6.745810 12.197504 9.268764 9.106743 9.029346 29 C 6.300484 11.268446 8.069664 8.381694 8.332982 30 C 4.996058 10.016072 6.868884 7.002110 6.969844 31 C 8.168031 13.504375 10.512574 10.529585 10.444560 32 H 8.278353 5.361526 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342787 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075190 38 H 4.375171 10.844590 8.778127 7.119590 7.019221 39 H 6.725654 12.838032 10.434144 9.396029 9.285071 40 H 7.133311 11.627268 8.204773 9.012854 8.976892 41 H 4.949786 9.352113 5.932662 6.575013 6.575277 42 H 4.902219 6.217148 2.327877 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132147 3.710230 3.436277 5.559806 12.870900 17 C 4.744897 4.273130 4.387958 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869568 20 C 4.924739 3.311681 3.460416 5.026437 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292249 10.453026 9.461605 3.706818 4.818507 27 C 12.604958 11.666312 10.724295 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815592 10.099406 4.204246 3.501431 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980590 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301573 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686007 3.330747 7.686275 38 H 11.155648 10.523683 9.440546 4.061913 5.615965 39 H 13.413381 12.575760 11.583498 5.805087 3.479377 40 H 12.606752 11.149179 10.543083 4.840773 3.482956 41 H 10.143383 8.742554 8.102389 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817290 24 C 8.978288 7.630359 5.692622 4.776312 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456623 10.036578 8.126087 7.271984 8.210284 27 C 12.712939 11.355735 9.360279 8.528433 9.402723 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977197 10.962705 8.704450 7.910419 8.548422 30 C 10.638973 9.592496 7.365548 6.540517 7.221706 31 C 14.322545 13.186875 10.991159 10.203523 10.906540 32 H 1.077216 3.125191 4.439708 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446809 9.881628 8.164334 7.315454 8.345312 39 H 13.589725 12.147456 10.237244 9.412687 10.330605 40 H 12.350566 11.491293 9.156514 8.403664 8.920462 41 H 9.916873 9.034392 6.731703 5.930818 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200553 7.762841 6.632994 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400013 7.389380 26 C 8.938907 9.972429 10.310327 9.714114 8.695074 27 C 10.161169 11.131925 11.379117 10.738967 9.776895 28 C 10.400113 11.269754 11.346641 10.612508 9.732247 29 C 9.466689 10.272042 10.234263 9.428495 8.590214 30 C 8.145299 9.007749 9.037818 8.250182 7.342850 31 C 11.757841 12.579561 12.595326 11.841711 11.014337 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038723 5.140992 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977724 10.079489 10.555304 10.047945 8.986061 39 H 11.037518 12.032358 12.339949 11.742603 10.769504 40 H 9.884100 10.591981 10.414459 9.544375 8.797486 41 H 7.484904 8.279039 8.195782 7.334320 6.465824 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001624 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891517 7.085108 43 H 2.822327 3.551088 5.273396 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856633 12.833648 11.512451 33 H 9.611139 10.960854 11.502309 10.794611 9.422755 34 H 8.928024 10.205469 10.584659 9.764535 8.423516 35 H 11.150076 12.173094 12.087976 10.959485 9.817793 36 H 6.237204 7.306139 7.293622 6.204550 4.908586 37 H 2.875619 4.205861 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282697 9.431399 9.542930 8.529035 7.244381 43 H 7.790598 9.043843 9.407599 8.602469 7.276786 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969141 4.998871 3.573110 0.000000 35 H 13.293223 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968882 10.060732 38 H 4.567524 12.456746 9.351164 8.837703 11.423248 39 H 2.664813 14.566900 11.687090 11.013794 13.134838 40 H 2.667191 13.153033 11.410756 10.281913 11.082033 41 H 4.584259 10.742756 8.974733 7.876853 8.962866 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527481 6.311461 4.945258 4.291012 0.000000 41 H 4.100976 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449385 10.359971 8.868532 43 H 3.377195 6.095169 7.739808 9.860233 9.135339 41 42 43 41 H 0.000000 42 H 6.509015 0.000000 43 H 6.764797 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065195285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713134284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3183 1111. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2492 1709. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000610 -0.000000160 -0.000000352 2 9 -0.000001831 0.000001778 0.000000706 3 9 0.000000344 0.000000013 0.000000146 4 8 -0.000001243 0.000000057 -0.000000455 5 1 -0.000001329 0.000000415 -0.000000192 6 7 -0.000002267 -0.000000167 -0.000001085 7 7 -0.000001119 -0.000000357 -0.000000747 8 7 -0.000001251 -0.000000431 -0.000000867 9 7 0.000000627 -0.000000193 0.000000094 10 7 0.000003490 -0.000000537 0.000000981 11 6 -0.000001751 -0.000000182 -0.000000898 12 6 -0.000001873 -0.000000344 -0.000001036 13 6 -0.000000708 -0.000000561 -0.000000741 14 6 -0.000000687 0.000000007 -0.000000333 15 6 -0.000000676 0.000000402 0.000000132 16 6 -0.000001233 0.000000938 0.000000257 17 6 -0.000001289 0.000001390 0.000000600 18 6 -0.000000762 0.000001332 0.000000816 19 6 -0.000000234 0.000000989 0.000000620 20 6 -0.000000213 0.000000413 0.000000321 21 6 -0.000000040 -0.000000101 -0.000000116 22 6 0.000000030 -0.000000170 -0.000000085 23 6 -0.000000005 -0.000000258 -0.000000243 24 6 0.000000628 -0.000000245 0.000000043 25 6 0.000001218 -0.000000311 0.000000236 26 6 0.000001220 -0.000000415 0.000000156 27 6 0.000001789 -0.000000475 0.000000360 28 6 0.000002399 -0.000000436 0.000000635 29 6 0.000002422 -0.000000325 0.000000707 30 6 0.000001837 -0.000000292 0.000000498 31 6 0.000002993 -0.000000473 0.000000855 32 1 -0.000001849 -0.000000081 -0.000000828 33 1 -0.000002098 -0.000000392 -0.000001183 34 1 -0.000001691 0.000000938 0.000000074 35 1 -0.000000764 0.000001739 0.000001125 36 1 0.000000410 -0.000000138 0.000000059 37 1 -0.000000165 -0.000000277 -0.000000307 38 1 0.000000755 -0.000000434 -0.000000041 39 1 0.000001795 -0.000000535 0.000000297 40 1 0.000002873 -0.000000307 0.000000920 41 1 0.000001832 -0.000000213 0.000000576 42 1 -0.000000226 -0.000000706 -0.000000674 43 1 -0.000000748 -0.000000894 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 96 DE= 2.27D-12 DEPred=-5.23D-12 R=-4.35D-01 Trust test=-4.35D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00113 0.00365 0.00529 0.00623 0.01017 Eigenvalues --- 0.01188 0.01246 0.01502 0.01635 0.01845 Eigenvalues --- 0.01874 0.01896 0.02016 0.02095 0.02113 Eigenvalues --- 0.02127 0.02145 0.02182 0.02187 0.02200 Eigenvalues --- 0.02232 0.02240 0.02255 0.02267 0.02294 Eigenvalues --- 0.02376 0.02474 0.02484 0.02507 0.02586 Eigenvalues --- 0.02681 0.03601 0.04681 0.05307 0.05544 Eigenvalues --- 0.05857 0.06097 0.06455 0.07402 0.07503 Eigenvalues --- 0.07935 0.08238 0.09241 0.12010 0.12878 Eigenvalues --- 0.14762 0.15482 0.15821 0.15926 0.15988 Eigenvalues --- 0.16006 0.16009 0.16020 0.16040 0.16132 Eigenvalues --- 0.16187 0.16684 0.19875 0.21975 0.22071 Eigenvalues --- 0.22808 0.22992 0.23237 0.23688 0.23733 Eigenvalues --- 0.23961 0.24304 0.24757 0.24861 0.24986 Eigenvalues --- 0.25156 0.25560 0.25847 0.26305 0.26821 Eigenvalues --- 0.28502 0.30008 0.33273 0.33812 0.34851 Eigenvalues --- 0.34906 0.35459 0.35549 0.35809 0.35869 Eigenvalues --- 0.35886 0.35926 0.35959 0.36118 0.36344 Eigenvalues --- 0.36449 0.36478 0.36897 0.38473 0.40848 Eigenvalues --- 0.41401 0.41608 0.42147 0.42728 0.42985 Eigenvalues --- 0.44068 0.45201 0.45717 0.46270 0.46606 Eigenvalues --- 0.46642 0.47203 0.47574 0.47744 0.49912 Eigenvalues --- 0.50924 0.52248 0.52554 0.52693 0.53411 Eigenvalues --- 0.53802 0.54883 0.55876 0.57164 0.57176 Eigenvalues --- 0.60841 0.66490 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.97401886D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13305301D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00005 -0.00005 -3.08059 D80 0.06187 -0.00000 0.00000 -0.00005 -0.00005 0.06183 D81 0.07225 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-0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.425271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234395 5.337686 7.762974 2 9 0 -0.207801 7.359435 1.446865 3 9 0 3.021738 10.099792 4.842645 4 8 0 2.778005 5.894571 5.090835 5 1 0 1.833369 5.707140 5.031707 6 7 0 4.858087 6.236919 1.509920 7 7 0 4.811940 8.239445 2.552733 8 7 0 4.709561 7.232495 3.448183 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152260 9.184179 15.913783 11 6 0 4.902499 7.589925 1.410660 12 6 0 4.726648 6.050765 2.807210 13 6 0 4.458342 7.509259 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280508 7.344775 3.255835 17 6 0 0.549335 8.051922 2.318916 18 6 0 0.526646 9.444733 2.298550 19 6 0 1.345471 10.136875 3.167227 20 6 0 2.114411 9.440417 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246374 7.099553 7.624132 23 6 0 1.783852 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071453 6.440555 12.146414 27 6 0 0.704646 6.915506 13.391569 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737168 9.179107 12.527205 30 6 0 1.103402 8.694037 11.286660 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010951 8.109756 0.473426 33 1 0 4.644225 5.110472 3.323693 34 1 0 1.264715 6.266219 3.222204 35 1 0 -0.175291 9.935745 1.632005 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621461 4.624660 9.985580 38 1 0 1.203394 5.376442 12.014758 39 1 0 0.550179 6.231382 14.212715 40 1 0 0.605571 10.239828 12.682331 41 1 0 1.261122 9.371727 10.461055 42 1 0 4.739387 8.538942 5.022763 43 1 0 5.050563 6.842228 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496965 5.214898 3.451002 4.009649 4.629229 8 N 5.322985 5.310540 3.607583 2.866924 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239853 10 N 9.323482 14.581649 11.553472 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106508 12 C 5.592799 5.283176 4.841935 3.006086 3.665723 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164047 2.855207 2.971540 23 C 1.682465 8.384744 6.577339 4.416873 4.349662 24 C 2.556178 8.525364 6.045844 4.883217 4.854747 25 C 3.983755 9.747535 7.049336 6.339125 6.286188 26 C 4.667259 10.814859 8.398730 7.279534 7.192876 27 C 6.042412 11.987726 9.412369 8.616456 8.521822 28 C 6.745812 12.197493 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332989 30 C 4.996058 10.016086 6.868878 7.002110 6.969852 31 C 8.168032 13.504364 10.512571 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053719 33 H 5.056296 5.667670 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150675 7.641180 5.187369 5.075187 38 H 4.375173 10.844542 8.778133 7.119590 7.019204 39 H 6.725655 12.837989 10.434147 9.396028 9.285058 40 H 7.133312 11.627293 8.204764 9.012854 8.976904 41 H 4.949786 9.352148 5.932653 6.575014 6.575293 42 H 4.902221 6.217150 2.327878 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284729 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132147 3.710229 3.436278 5.559802 12.870893 17 C 4.744898 4.273129 4.387959 6.599947 13.659965 18 C 5.447329 4.458819 4.869541 6.839210 13.634639 19 C 5.504071 3.999281 4.453253 6.129400 12.869558 20 C 4.924739 3.311680 3.460417 5.026435 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292257 10.453036 9.461618 3.706819 4.818507 27 C 12.604965 11.666321 10.724306 4.845299 3.498961 28 C 12.989681 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980590 4.113954 3.584930 5.766840 13.099561 35 H 6.247488 5.347676 5.870931 7.760533 14.301558 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686009 3.330747 7.686279 38 H 11.155663 10.523702 9.440569 4.061916 5.615964 39 H 13.413393 12.575774 11.583515 5.805088 3.479377 40 H 12.606742 11.149163 10.543068 4.840771 3.482956 41 H 10.143372 8.742535 8.102370 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219099 5.638880 4.715266 5.817287 24 C 8.978289 7.630362 5.692625 4.776313 5.735545 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036589 8.126103 7.271987 8.210274 27 C 12.712946 11.355745 9.360293 8.528435 9.402713 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977189 10.962700 8.704440 7.910416 8.548423 30 C 10.638965 9.592490 7.365537 6.540515 7.221709 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439708 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274033 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547646 5.658867 6.776455 38 H 11.446824 9.881648 8.164362 7.315459 8.345299 39 H 13.589737 12.147471 10.237265 9.412690 10.330592 40 H 12.350553 11.491282 9.156496 8.403660 8.920467 41 H 9.916859 9.034379 6.731679 5.930813 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983871 22 C 4.480519 5.650864 6.067879 5.468176 4.272722 23 C 6.412589 7.605928 8.200546 7.762836 6.632991 24 C 6.523797 7.609642 7.973389 7.367837 6.278664 25 C 7.825339 8.822350 9.066337 8.400006 7.389376 26 C 8.938888 9.972403 10.310302 9.714097 8.695065 27 C 10.161151 11.131900 11.379092 10.738950 9.776885 28 C 10.400107 11.269744 11.346630 10.612499 9.732242 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145307 9.007759 9.037826 8.250186 7.342851 31 C 11.757834 12.579551 12.595315 11.841701 11.014331 32 H 4.716270 4.828581 5.022174 4.980112 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266687 8.466009 9.139046 8.772151 7.657688 38 H 8.977695 10.079451 10.555268 10.047921 8.986049 39 H 11.037493 12.032324 12.339915 11.742580 10.769491 40 H 9.884114 10.592000 10.414476 9.544384 8.797489 41 H 7.484925 8.279067 8.195808 7.334336 6.465831 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742450 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057905 9.137988 8.878774 9.910482 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077347 5.891521 7.085112 43 H 2.822327 3.551091 5.273402 5.467324 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432399 13.669269 13.856631 12.833641 11.512443 33 H 9.611152 10.960865 11.502313 10.794607 9.422750 34 H 8.928005 10.205452 10.584654 9.764542 8.423525 35 H 11.150046 12.173064 12.087963 10.959492 9.817803 36 H 6.237207 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205863 5.250780 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282715 9.431415 9.542932 8.529022 7.244366 43 H 7.790623 9.043865 9.407605 8.602457 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998869 3.573114 0.000000 35 H 13.293209 5.619043 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682491 7.331703 6.968877 10.060724 38 H 4.567524 12.456759 9.351186 8.837674 11.423203 39 H 2.664813 14.566909 11.687106 11.013769 13.134797 40 H 2.667191 13.153021 11.410747 10.281929 11.082055 41 H 4.584259 10.742742 8.974721 7.876875 8.962897 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783309 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527473 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449417 10.359996 8.868508 43 H 3.377195 6.095174 7.739850 9.860265 9.135316 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764765 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066548913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714487905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000045 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2968 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1932 1816. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000607 -0.000000169 -0.000000389 2 9 -0.000001826 0.000001792 0.000000723 3 9 0.000000291 -0.000000027 0.000000108 4 8 -0.000001231 0.000000014 -0.000000484 5 1 -0.000001326 0.000000439 -0.000000189 6 7 -0.000002215 -0.000000194 -0.000001080 7 7 -0.000001134 -0.000000335 -0.000000743 8 7 -0.000001255 -0.000000466 -0.000000878 9 7 0.000000659 -0.000000205 0.000000088 10 7 0.000003490 -0.000000527 0.000001001 11 6 -0.000001763 -0.000000169 -0.000000873 12 6 -0.000001924 -0.000000334 -0.000001044 13 6 -0.000000686 -0.000000571 -0.000000722 14 6 -0.000000677 -0.000000030 -0.000000270 15 6 -0.000000686 0.000000508 0.000000087 16 6 -0.000001283 0.000000921 0.000000212 17 6 -0.000001286 0.000001329 0.000000582 18 6 -0.000000742 0.000001388 0.000000818 19 6 -0.000000173 0.000000851 0.000000712 20 6 -0.000000169 0.000000534 0.000000294 21 6 -0.000000037 -0.000000132 -0.000000122 22 6 0.000000051 -0.000000116 -0.000000102 23 6 -0.000000028 -0.000000234 -0.000000213 24 6 0.000000590 -0.000000262 0.000000071 25 6 0.000001233 -0.000000315 0.000000241 26 6 0.000001231 -0.000000405 0.000000162 27 6 0.000001815 -0.000000444 0.000000367 28 6 0.000002408 -0.000000434 0.000000612 29 6 0.000002391 -0.000000343 0.000000713 30 6 0.000001812 -0.000000290 0.000000519 31 6 0.000002995 -0.000000494 0.000000814 32 1 -0.000001848 -0.000000084 -0.000000827 33 1 -0.000002114 -0.000000393 -0.000001181 34 1 -0.000001686 0.000000929 0.000000091 35 1 -0.000000783 0.000001751 0.000001109 36 1 0.000000410 -0.000000129 0.000000061 37 1 -0.000000174 -0.000000281 -0.000000289 38 1 0.000000782 -0.000000443 -0.000000049 39 1 0.000001807 -0.000000534 0.000000299 40 1 0.000002863 -0.000000318 0.000000914 41 1 0.000001814 -0.000000213 0.000000567 42 1 -0.000000238 -0.000000685 -0.000000665 43 1 -0.000000749 -0.000000883 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000015 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 97 DE= 4.55D-13 DEPred=-6.43D-12 R=-7.08D-02 Trust test=-7.08D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00342 0.00542 0.00631 0.01026 Eigenvalues --- 0.01195 0.01247 0.01499 0.01636 0.01845 Eigenvalues --- 0.01878 0.01899 0.02019 0.02094 0.02114 Eigenvalues --- 0.02127 0.02143 0.02182 0.02189 0.02202 Eigenvalues --- 0.02232 0.02240 0.02255 0.02267 0.02294 Eigenvalues --- 0.02373 0.02472 0.02484 0.02508 0.02578 Eigenvalues --- 0.02682 0.03597 0.04692 0.05318 0.05538 Eigenvalues --- 0.05924 0.06103 0.06479 0.07363 0.07509 Eigenvalues --- 0.07933 0.08239 0.09247 0.12009 0.12879 Eigenvalues --- 0.14698 0.15472 0.15845 0.15933 0.15988 Eigenvalues --- 0.16006 0.16009 0.16020 0.16041 0.16134 Eigenvalues --- 0.16192 0.16678 0.19853 0.21937 0.22039 Eigenvalues --- 0.22824 0.22994 0.23284 0.23687 0.23734 Eigenvalues --- 0.23961 0.24297 0.24770 0.24868 0.24988 Eigenvalues --- 0.25155 0.25558 0.25847 0.26307 0.26836 Eigenvalues --- 0.28493 0.30009 0.33253 0.33770 0.34854 Eigenvalues --- 0.34906 0.35459 0.35562 0.35811 0.35871 Eigenvalues --- 0.35888 0.35926 0.35960 0.36118 0.36343 Eigenvalues --- 0.36451 0.36474 0.36919 0.38625 0.40851 Eigenvalues --- 0.41393 0.41635 0.42138 0.42724 0.42985 Eigenvalues --- 0.44050 0.45222 0.45717 0.46271 0.46607 Eigenvalues --- 0.46635 0.47203 0.47573 0.47741 0.49913 Eigenvalues --- 0.50928 0.52241 0.52564 0.52718 0.53440 Eigenvalues --- 0.53887 0.54882 0.55910 0.57151 0.57228 Eigenvalues --- 0.60888 0.66736 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.44970076D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.94155346D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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D82 -3.06857 0.00000 0.00000 0.00005 0.00005 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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 0.000034 0.000004 NO Predicted change in Energy=-6.714949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234376 5.337686 7.762970 2 9 0 -0.207795 7.359461 1.446855 3 9 0 3.021752 10.099790 4.842648 4 8 0 2.777988 5.894571 5.090832 5 1 0 1.833352 5.707146 5.031703 6 7 0 4.858083 6.236907 1.509923 7 7 0 4.811949 8.239432 2.552738 8 7 0 4.709558 7.232482 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152250 9.184175 15.913788 11 6 0 4.902507 7.589912 1.410665 12 6 0 4.726637 6.050752 2.807212 13 6 0 4.458338 7.509247 4.837491 14 6 0 2.967649 7.287504 5.177276 15 6 0 2.070907 8.054739 4.158663 16 6 0 1.280508 7.344788 3.255829 17 6 0 0.549343 8.051941 2.318909 18 6 0 0.526665 9.444752 2.298544 19 6 0 1.345492 10.136888 3.167224 20 6 0 2.114424 9.440422 4.052142 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783837 5.497919 9.376050 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071511 6.440559 12.146429 27 6 0 0.704707 6.915509 13.391586 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737112 9.179101 12.527193 30 6 0 1.103343 8.694032 11.286647 31 6 0 0.155965 8.783328 14.871028 32 1 0 5.010967 8.109744 0.473432 33 1 0 4.644205 5.110460 3.323694 34 1 0 1.264707 6.266232 3.222197 35 1 0 -0.175266 9.935770 1.631996 36 1 0 2.629786 8.888796 6.625503 37 1 0 1.621437 4.624662 9.985577 38 1 0 1.203501 5.376451 12.014784 39 1 0 0.550288 6.231388 14.212743 40 1 0 0.605471 10.239818 12.682309 41 1 0 1.261018 9.371719 10.461030 42 1 0 4.739389 8.538927 5.022768 43 1 0 5.050553 6.842211 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726402 4.190859 4.239854 10 N 9.323481 14.581661 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268502 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853886 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384753 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045844 4.883217 4.854749 25 C 3.983754 9.747545 7.049337 6.339125 6.286190 26 C 4.667258 10.814893 8.398728 7.279534 7.192887 27 C 6.042410 11.987758 9.412368 8.616456 8.521831 28 C 6.745810 12.197505 9.268764 9.106743 9.029346 29 C 6.300484 11.268445 8.069665 8.381694 8.332982 30 C 4.996058 10.016071 6.868884 7.002110 6.969843 31 C 8.168031 13.504375 10.512574 10.529585 10.444560 32 H 8.278353 5.361526 5.196856 5.586911 6.053722 33 H 5.056291 5.667666 5.461958 2.687075 3.342787 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075190 38 H 4.375171 10.844594 8.778126 7.119590 7.019223 39 H 6.725654 12.838035 10.434143 9.396029 9.285073 40 H 7.133311 11.627266 8.204774 9.012854 8.976891 41 H 4.949786 9.352110 5.932663 6.575012 6.575276 42 H 4.902219 6.217148 2.327877 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132147 3.710230 3.436277 5.559806 12.870900 17 C 4.744897 4.273130 4.387957 6.599952 13.659976 18 C 5.447328 4.458820 4.869539 6.839216 13.634651 19 C 5.504071 3.999282 4.453252 6.129404 12.869569 20 C 4.924739 3.311681 3.460416 5.026437 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858942 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292248 10.453025 9.461604 3.706818 4.818507 27 C 12.604957 11.666312 10.724294 4.845298 3.498961 28 C 12.989680 11.833323 11.014447 5.045175 2.586923 29 C 12.125146 10.815593 10.099407 4.204246 3.501431 30 C 10.757317 9.499557 8.751135 2.823046 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980590 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301574 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686274 38 H 11.155647 10.523681 9.440544 4.061912 5.615965 39 H 13.413380 12.575759 11.583496 5.805087 3.479377 40 H 12.606753 11.149180 10.543084 4.840774 3.482956 41 H 10.143384 8.742555 8.102391 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708314 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817291 24 C 8.978288 7.630359 5.692622 4.776312 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456622 10.036577 8.126086 7.271984 8.210285 27 C 12.712939 11.355734 9.360278 8.528433 9.402723 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977197 10.962706 8.704451 7.910419 8.548421 30 C 10.638973 9.592497 7.365549 6.540518 7.221706 31 C 14.322545 13.186875 10.991159 10.203524 10.906540 32 H 1.077216 3.125191 4.439708 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446808 9.881627 8.164332 7.315453 8.345313 39 H 13.589725 12.147455 10.237242 9.412687 10.330606 40 H 12.350567 11.491294 9.156516 8.403664 8.920461 41 H 9.916874 9.034394 6.731705 5.930818 6.489237 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067883 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762841 6.632995 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400014 7.389380 26 C 8.938908 9.972431 10.310329 9.714115 8.695075 27 C 10.161170 11.131926 11.379119 10.738969 9.776896 28 C 10.400114 11.269754 11.346642 10.612508 9.732248 29 C 9.466688 10.272041 10.234263 9.428494 8.590214 30 C 8.145298 9.007748 9.037817 8.250181 7.342849 31 C 11.757842 12.579562 12.595327 11.841711 11.014337 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038723 5.140992 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466017 9.139053 8.772156 7.657692 38 H 8.977726 10.079492 10.555307 10.047947 8.986062 39 H 11.037520 12.032361 12.339952 11.742605 10.769505 40 H 9.884099 10.591979 10.414458 9.544374 8.797486 41 H 7.484902 8.279036 8.195779 7.334319 6.465823 42 H 4.063484 5.010439 5.097937 4.185100 2.940280 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605956 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641712 5.310356 6.705435 7.293076 8.742445 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137997 8.878784 9.910493 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704525 2.735813 2.158879 39 H 8.136260 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899619 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077343 5.891517 7.085108 43 H 2.822327 3.551087 5.273396 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856633 12.833649 11.512452 33 H 9.611138 10.960853 11.502309 10.794611 9.422755 34 H 8.928025 10.205470 10.584659 9.764534 8.423515 35 H 11.150079 12.173096 12.087976 10.959485 9.817792 36 H 6.237204 7.306139 7.293622 6.204550 4.908586 37 H 2.875619 4.205861 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282695 9.431398 9.542930 8.529036 7.244382 43 H 7.790596 9.043841 9.407599 8.602470 7.276787 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998871 3.573110 0.000000 35 H 13.293224 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508190 5.822334 37 H 6.581014 10.682492 7.331700 6.968883 10.060732 38 H 4.567524 12.456745 9.351163 8.837706 11.423251 39 H 2.664813 14.566899 11.687088 11.013796 13.134842 40 H 2.667191 13.153034 11.410757 10.281912 11.082031 41 H 4.584259 10.742757 8.974734 7.876851 8.962863 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527481 6.311461 4.945258 4.291012 0.000000 41 H 4.100976 4.784403 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449382 10.359969 8.868534 43 H 3.377195 6.095169 7.739805 9.860231 9.135341 41 42 43 41 H 0.000000 42 H 6.509018 0.000000 43 H 6.764800 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): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065124783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713063782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000049 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1762 1276. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 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 -0.000000613 -0.000000159 -0.000000346 2 9 -0.000001831 0.000001776 0.000000703 3 9 0.000000347 0.000000015 0.000000150 4 8 -0.000001243 0.000000056 -0.000000454 5 1 -0.000001329 0.000000414 -0.000000192 6 7 -0.000002271 -0.000000163 -0.000001089 7 7 -0.000001115 -0.000000361 -0.000000748 8 7 -0.000001255 -0.000000432 -0.000000868 9 7 0.000000626 -0.000000193 0.000000092 10 7 0.000003491 -0.000000538 0.000000979 11 6 -0.000001751 -0.000000180 -0.000000903 12 6 -0.000001866 -0.000000344 -0.000001029 13 6 -0.000000712 -0.000000562 -0.000000739 14 6 -0.000000691 0.000000017 -0.000000336 15 6 -0.000000670 0.000000388 0.000000138 16 6 -0.000001230 0.000000941 0.000000258 17 6 -0.000001291 0.000001394 0.000000602 18 6 -0.000000765 0.000001324 0.000000814 19 6 -0.000000238 0.000001006 0.000000615 20 6 -0.000000213 0.000000403 0.000000323 21 6 -0.000000040 -0.000000101 -0.000000118 22 6 0.000000030 -0.000000172 -0.000000081 23 6 -0.000000001 -0.000000260 -0.000000250 24 6 0.000000628 -0.000000243 0.000000045 25 6 0.000001217 -0.000000309 0.000000234 26 6 0.000001219 -0.000000416 0.000000153 27 6 0.000001787 -0.000000477 0.000000360 28 6 0.000002400 -0.000000438 0.000000635 29 6 0.000002424 -0.000000322 0.000000706 30 6 0.000001840 -0.000000294 0.000000496 31 6 0.000002991 -0.000000470 0.000000860 32 1 -0.000001849 -0.000000081 -0.000000828 33 1 -0.000002097 -0.000000392 -0.000001183 34 1 -0.000001692 0.000000939 0.000000074 35 1 -0.000000763 0.000001739 0.000001126 36 1 0.000000410 -0.000000138 0.000000059 37 1 -0.000000165 -0.000000277 -0.000000308 38 1 0.000000753 -0.000000434 -0.000000040 39 1 0.000001794 -0.000000535 0.000000297 40 1 0.000002874 -0.000000306 0.000000921 41 1 0.000001833 -0.000000212 0.000000577 42 1 -0.000000225 -0.000000706 -0.000000675 43 1 -0.000000747 -0.000000894 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000019 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 98 DE= 2.50D-11 DEPred=-6.71D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00114 0.00366 0.00528 0.00623 0.01015 Eigenvalues --- 0.01187 0.01245 0.01502 0.01634 0.01845 Eigenvalues --- 0.01874 0.01895 0.02017 0.02094 0.02113 Eigenvalues --- 0.02127 0.02145 0.02182 0.02187 0.02200 Eigenvalues --- 0.02232 0.02241 0.02255 0.02267 0.02294 Eigenvalues --- 0.02376 0.02475 0.02484 0.02507 0.02590 Eigenvalues --- 0.02683 0.03601 0.04681 0.05306 0.05546 Eigenvalues --- 0.05860 0.06092 0.06453 0.07407 0.07502 Eigenvalues --- 0.07936 0.08238 0.09241 0.12012 0.12878 Eigenvalues --- 0.14770 0.15480 0.15815 0.15926 0.15988 Eigenvalues --- 0.16006 0.16010 0.16020 0.16041 0.16132 Eigenvalues --- 0.16188 0.16685 0.19879 0.21975 0.22072 Eigenvalues --- 0.22806 0.22992 0.23235 0.23687 0.23735 Eigenvalues --- 0.23961 0.24305 0.24757 0.24859 0.24986 Eigenvalues --- 0.25160 0.25563 0.25847 0.26306 0.26823 Eigenvalues --- 0.28507 0.30021 0.33273 0.33812 0.34849 Eigenvalues --- 0.34905 0.35459 0.35552 0.35809 0.35869 Eigenvalues --- 0.35886 0.35927 0.35959 0.36118 0.36345 Eigenvalues --- 0.36450 0.36480 0.36898 0.38460 0.40847 Eigenvalues --- 0.41400 0.41610 0.42150 0.42732 0.42985 Eigenvalues --- 0.44065 0.45196 0.45724 0.46270 0.46599 Eigenvalues --- 0.46639 0.47205 0.47575 0.47740 0.49913 Eigenvalues --- 0.50934 0.52253 0.52555 0.52711 0.53407 Eigenvalues --- 0.53803 0.54888 0.55887 0.57168 0.57173 Eigenvalues --- 0.60840 0.66450 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.85560407D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14303843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35489 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00006 -0.00006 -3.08059 D80 0.06188 -0.00000 0.00000 -0.00005 -0.00005 0.06182 D81 0.07226 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-0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.336332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234396 5.337686 7.762974 2 9 0 -0.207802 7.359434 1.446866 3 9 0 3.021737 10.099792 4.842644 4 8 0 2.778006 5.894571 5.090835 5 1 0 1.833370 5.707139 5.031708 6 7 0 4.858087 6.236919 1.509920 7 7 0 4.811939 8.239445 2.552732 8 7 0 4.709561 7.232496 3.448183 9 7 0 1.913367 7.710854 8.767357 10 7 0 -0.152261 9.184179 15.913783 11 6 0 4.902498 7.589925 1.410659 12 6 0 4.726648 6.050765 2.807210 13 6 0 4.458343 7.509260 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280508 7.344774 3.255835 17 6 0 0.549334 8.051921 2.318917 18 6 0 0.526645 9.444732 2.298551 19 6 0 1.345470 10.136875 3.167227 20 6 0 2.114411 9.440416 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246375 7.099553 7.624132 23 6 0 1.783852 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071450 6.440555 12.146414 27 6 0 0.704643 6.915506 13.391568 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737170 9.179107 12.527206 30 6 0 1.103404 8.694037 11.286660 31 6 0 0.155957 8.783332 14.871024 32 1 0 5.010949 8.109756 0.473425 33 1 0 4.644227 5.110473 3.323693 34 1 0 1.264715 6.266218 3.222204 35 1 0 -0.175292 9.935744 1.632005 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621462 4.624660 9.985580 38 1 0 1.203389 5.376442 12.014757 39 1 0 0.550175 6.231381 14.212714 40 1 0 0.605576 10.239829 12.682332 41 1 0 1.261127 9.371727 10.461056 42 1 0 4.739387 8.538942 5.022763 43 1 0 5.050564 6.842229 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067178 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443821 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155345 4.672533 7 N 6.496965 5.214898 3.451001 4.009649 4.629229 8 N 5.322985 5.310540 3.607583 2.866924 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239853 10 N 9.323482 14.581648 11.553472 11.685212 11.595348 11 C 7.248672 5.115623 4.649217 4.575084 5.106508 12 C 5.592799 5.283176 4.841935 3.006086 3.665723 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164047 2.855207 2.971540 23 C 1.682465 8.384744 6.577339 4.416873 4.349662 24 C 2.556178 8.525364 6.045844 4.883217 4.854747 25 C 3.983755 9.747534 7.049336 6.339125 6.286188 26 C 4.667259 10.814857 8.398731 7.279534 7.192876 27 C 6.042412 11.987725 9.412369 8.616456 8.521822 28 C 6.745812 12.197493 9.268761 9.106743 9.029345 29 C 6.300485 11.268456 8.069658 8.381694 8.332989 30 C 4.996058 10.016086 6.868878 7.002110 6.969852 31 C 8.168033 13.504363 10.512571 10.529585 10.444559 32 H 8.278354 5.361524 5.196853 5.586910 6.053719 33 H 5.056296 5.667670 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033523 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150674 7.641180 5.187369 5.075187 38 H 4.375173 10.844539 8.778133 7.119590 7.019203 39 H 6.725655 12.837986 10.434147 9.396028 9.285058 40 H 7.133312 11.627294 8.204764 9.012854 8.976904 41 H 4.949786 9.352149 5.932653 6.575014 6.575294 42 H 4.902222 6.217150 2.327878 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284729 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016692 16 C 4.132147 3.710229 3.436278 5.559802 12.870892 17 C 4.744898 4.273129 4.387959 6.599946 13.659964 18 C 5.447329 4.458819 4.869541 6.839209 13.634638 19 C 5.504071 3.999281 4.453253 6.129399 12.869557 20 C 4.924739 3.311680 3.460417 5.026434 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834338 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431993 5.371732 26 C 11.292258 10.453037 9.461619 3.706819 4.818507 27 C 12.604965 11.666322 10.724307 4.845299 3.498961 28 C 12.989681 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815583 10.099398 4.204244 3.501431 30 C 10.757310 9.499546 8.751125 2.823044 4.819460 31 C 14.391433 13.180071 12.394422 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980590 4.113954 3.584930 5.766840 13.099561 35 H 6.247488 5.347676 5.870931 7.760533 14.301557 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686009 3.330747 7.686279 38 H 11.155664 10.523703 9.440570 4.061916 5.615964 39 H 13.413393 12.575775 11.583516 5.805088 3.479377 40 H 12.606742 11.149162 10.543067 4.840771 3.482956 41 H 10.143371 8.742534 8.102369 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956541 43 H 4.001486 3.235007 2.078149 4.640116 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072295 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219099 5.638880 4.715266 5.817287 24 C 8.978289 7.630363 5.692626 4.776313 5.735545 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036590 8.126104 7.271987 8.210274 27 C 12.712947 11.355745 9.360294 8.528435 9.402712 28 C 12.953871 11.779711 9.619588 8.810673 9.554590 29 C 11.977189 10.962700 8.704440 7.910416 8.548423 30 C 10.638965 9.592490 7.365537 6.540515 7.221709 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439708 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274033 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663324 37 H 9.648175 7.950155 6.547646 5.658867 6.776454 38 H 11.446825 9.881649 8.164363 7.315459 8.345298 39 H 13.589737 12.147472 10.237266 9.412690 10.330591 40 H 12.350552 11.491281 9.156495 8.403660 8.920467 41 H 9.916858 9.034378 6.731678 5.930813 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272722 23 C 6.412589 7.605927 8.200545 7.762835 6.632991 24 C 6.523797 7.609641 7.973389 7.367837 6.278663 25 C 7.825338 8.822350 9.066336 8.400006 7.389376 26 C 8.938887 9.972402 10.310301 9.714096 8.695064 27 C 10.161150 11.131899 11.379091 10.738949 9.776885 28 C 10.400106 11.269744 11.346630 10.612499 9.732241 29 C 9.466694 10.272049 10.234269 9.428496 8.590213 30 C 8.145307 9.007759 9.037827 8.250186 7.342850 31 C 11.757834 12.579551 12.595314 11.841701 11.014330 32 H 4.716270 4.828581 5.022174 4.980112 4.792475 33 H 4.038727 5.140995 6.065575 6.014233 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266687 8.466009 9.139045 8.772151 7.657688 38 H 8.977694 10.079449 10.555266 10.047920 8.986048 39 H 11.037491 12.032322 12.339913 11.742578 10.769491 40 H 9.884114 10.592001 10.414477 9.544384 8.797489 41 H 7.484926 8.279068 8.195809 7.334337 6.465831 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943980 11.274488 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586400 6.223314 6.563965 7.929504 35 H 6.001623 7.057905 9.137987 8.878774 9.910481 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189524 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077347 5.891521 7.085112 43 H 2.822328 3.551091 5.273403 5.467324 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432399 13.669270 13.856631 12.833640 11.512443 33 H 9.611153 10.960866 11.502314 10.794606 9.422749 34 H 8.928004 10.205451 10.584653 9.764542 8.423525 35 H 11.150044 12.173062 12.087962 10.959492 9.817803 36 H 6.237207 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205864 5.250781 5.290068 4.303606 38 H 1.080314 2.124400 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282716 9.431416 9.542932 8.529022 7.244366 43 H 7.790624 9.043866 9.407605 8.602457 7.276771 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998869 3.573114 0.000000 35 H 13.293208 5.619042 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682491 7.331703 6.968877 10.060723 38 H 4.567524 12.456760 9.351187 8.837672 11.423201 39 H 2.664813 14.566909 11.687107 11.013768 13.134794 40 H 2.667191 13.153020 11.410746 10.281929 11.082055 41 H 4.584259 10.742742 8.974720 7.876876 8.962898 42 H 10.865349 4.577600 3.827571 4.525553 6.132076 43 H 10.783310 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449419 10.359997 8.868507 43 H 3.377195 6.095174 7.739852 9.860267 9.135315 41 42 43 41 H 0.000000 42 H 6.508983 0.000000 43 H 6.764764 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066698872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714637863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2020 748. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.65D-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 -0.000000608 -0.000000171 -0.000000389 2 9 -0.000001825 0.000001793 0.000000723 3 9 0.000000289 -0.000000029 0.000000106 4 8 -0.000001231 0.000000008 -0.000000488 5 1 -0.000001326 0.000000440 -0.000000187 6 7 -0.000002210 -0.000000194 -0.000001081 7 7 -0.000001133 -0.000000337 -0.000000745 8 7 -0.000001256 -0.000000471 -0.000000878 9 7 0.000000662 -0.000000205 0.000000085 10 7 0.000003491 -0.000000526 0.000001003 11 6 -0.000001766 -0.000000164 -0.000000876 12 6 -0.000001929 -0.000000332 -0.000001040 13 6 -0.000000686 -0.000000574 -0.000000718 14 6 -0.000000679 -0.000000025 -0.000000265 15 6 -0.000000683 0.000000511 0.000000085 16 6 -0.000001286 0.000000922 0.000000207 17 6 -0.000001287 0.000001328 0.000000582 18 6 -0.000000741 0.000001391 0.000000819 19 6 -0.000000169 0.000000841 0.000000717 20 6 -0.000000167 0.000000542 0.000000291 21 6 -0.000000036 -0.000000135 -0.000000126 22 6 0.000000053 -0.000000111 -0.000000099 23 6 -0.000000028 -0.000000233 -0.000000215 24 6 0.000000587 -0.000000262 0.000000077 25 6 0.000001233 -0.000000314 0.000000240 26 6 0.000001233 -0.000000406 0.000000161 27 6 0.000001815 -0.000000441 0.000000369 28 6 0.000002409 -0.000000435 0.000000609 29 6 0.000002390 -0.000000343 0.000000715 30 6 0.000001810 -0.000000291 0.000000520 31 6 0.000002994 -0.000000496 0.000000811 32 1 -0.000001847 -0.000000085 -0.000000828 33 1 -0.000002115 -0.000000392 -0.000001181 34 1 -0.000001686 0.000000928 0.000000094 35 1 -0.000000784 0.000001751 0.000001108 36 1 0.000000408 -0.000000128 0.000000062 37 1 -0.000000175 -0.000000282 -0.000000287 38 1 0.000000784 -0.000000444 -0.000000050 39 1 0.000001807 -0.000000534 0.000000299 40 1 0.000002862 -0.000000319 0.000000914 41 1 0.000001814 -0.000000212 0.000000567 42 1 -0.000000239 -0.000000683 -0.000000665 43 1 -0.000000748 -0.000000881 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000017 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 99 DE= 2.09D-11 DEPred=-8.34D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00341 0.00543 0.00631 0.01026 Eigenvalues --- 0.01196 0.01246 0.01499 0.01636 0.01845 Eigenvalues --- 0.01877 0.01899 0.02020 0.02094 0.02114 Eigenvalues --- 0.02127 0.02143 0.02182 0.02189 0.02202 Eigenvalues --- 0.02232 0.02240 0.02255 0.02268 0.02294 Eigenvalues --- 0.02373 0.02473 0.02484 0.02508 0.02581 Eigenvalues --- 0.02683 0.03597 0.04693 0.05319 0.05539 Eigenvalues --- 0.05935 0.06101 0.06480 0.07364 0.07508 Eigenvalues --- 0.07933 0.08239 0.09247 0.12010 0.12880 Eigenvalues --- 0.14697 0.15469 0.15844 0.15934 0.15988 Eigenvalues --- 0.16006 0.16010 0.16020 0.16041 0.16134 Eigenvalues --- 0.16194 0.16677 0.19854 0.21933 0.22037 Eigenvalues --- 0.22825 0.22995 0.23287 0.23686 0.23735 Eigenvalues --- 0.23961 0.24297 0.24772 0.24867 0.24988 Eigenvalues --- 0.25158 0.25560 0.25847 0.26307 0.26840 Eigenvalues --- 0.28497 0.30021 0.33250 0.33770 0.34853 Eigenvalues --- 0.34905 0.35459 0.35566 0.35811 0.35872 Eigenvalues --- 0.35888 0.35927 0.35960 0.36117 0.36344 Eigenvalues --- 0.36452 0.36477 0.36923 0.38631 0.40852 Eigenvalues --- 0.41393 0.41640 0.42141 0.42726 0.42986 Eigenvalues --- 0.44046 0.45220 0.45723 0.46271 0.46600 Eigenvalues --- 0.46633 0.47204 0.47574 0.47737 0.49913 Eigenvalues --- 0.50936 0.52245 0.52566 0.52739 0.53438 Eigenvalues --- 0.53899 0.54886 0.55923 0.57153 0.57232 Eigenvalues --- 0.60895 0.66736 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.88822325D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.85927603D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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D82 -3.06857 0.00000 0.00000 0.00006 0.00006 -3.06851 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.543973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234375 5.337686 7.762970 2 9 0 -0.207795 7.359463 1.446854 3 9 0 3.021753 10.099790 4.842649 4 8 0 2.777987 5.894571 5.090832 5 1 0 1.833350 5.707147 5.031703 6 7 0 4.858083 6.236906 1.509923 7 7 0 4.811950 8.239431 2.552738 8 7 0 4.709558 7.232481 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152250 9.184174 15.913789 11 6 0 4.902508 7.589911 1.410665 12 6 0 4.726637 6.050751 2.807212 13 6 0 4.458338 7.509246 4.837491 14 6 0 2.967649 7.287503 5.177276 15 6 0 2.070907 8.054739 4.158663 16 6 0 1.280508 7.344789 3.255829 17 6 0 0.549344 8.051943 2.318908 18 6 0 0.526667 9.444754 2.298543 19 6 0 1.345494 10.136889 3.167224 20 6 0 2.114425 9.440423 4.052142 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783835 5.497919 9.376050 24 6 0 1.659219 6.840550 9.749081 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071516 6.440560 12.146431 27 6 0 0.704712 6.915510 13.391587 28 6 0 0.535428 8.288951 13.586162 29 6 0 0.737107 9.179101 12.527192 30 6 0 1.103338 8.694032 11.286646 31 6 0 0.155965 8.783328 14.871028 32 1 0 5.010968 8.109742 0.473432 33 1 0 4.644203 5.110459 3.323694 34 1 0 1.264707 6.266233 3.222196 35 1 0 -0.175263 9.935773 1.631996 36 1 0 2.629786 8.888796 6.625503 37 1 0 1.621435 4.624662 9.985577 38 1 0 1.203510 5.376451 12.014786 39 1 0 0.550297 6.231388 14.212745 40 1 0 0.605462 10.239817 12.682307 41 1 0 1.261009 9.371718 10.461028 42 1 0 4.739390 8.538926 5.022768 43 1 0 5.050552 6.842210 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443823 4.554487 0.964864 0.000000 6 N 6.840543 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629715 4.726402 4.190859 4.239854 10 N 9.323481 14.581662 11.553476 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268502 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853886 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384754 6.577339 4.416873 4.349665 24 C 2.556178 8.525374 6.045844 4.883217 4.854749 25 C 3.983754 9.747546 7.049337 6.339125 6.286190 26 C 4.667258 10.814896 8.398728 7.279534 7.192888 27 C 6.042410 11.987761 9.412368 8.616456 8.521832 28 C 6.745810 12.197505 9.268764 9.106743 9.029346 29 C 6.300484 11.268444 8.069665 8.381694 8.332981 30 C 4.996057 10.016070 6.868884 7.002110 6.969843 31 C 8.168031 13.504376 10.512574 10.529585 10.444560 32 H 8.278353 5.361525 5.196857 5.586911 6.053722 33 H 5.056291 5.667665 5.461958 2.687075 3.342787 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033530 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150684 7.641180 5.187370 5.075190 38 H 4.375171 10.844598 8.778126 7.119590 7.019224 39 H 6.725654 12.838039 10.434143 9.396029 9.285074 40 H 7.133311 11.627263 8.204774 9.012854 8.976890 41 H 4.949785 9.352107 5.932664 6.575012 6.575274 42 H 4.902219 6.217148 2.327877 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853657 4.624190 12.016699 16 C 4.132146 3.710230 3.436277 5.559807 12.870901 17 C 4.744897 4.273130 4.387957 6.599953 13.659977 18 C 5.447328 4.458820 4.869539 6.839216 13.634652 19 C 5.504071 3.999282 4.453252 6.129405 12.869569 20 C 4.924739 3.311682 3.460416 5.026438 12.078996 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858941 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292247 10.453024 9.461603 3.706818 4.818507 27 C 12.604956 11.666311 10.724293 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045175 2.586923 29 C 12.125146 10.815593 10.099408 4.204246 3.501431 30 C 10.757317 9.499558 8.751136 2.823047 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316184 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760541 14.301575 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686274 38 H 11.155645 10.523680 9.440542 4.061912 5.615965 39 H 13.413379 12.575758 11.583495 5.805086 3.479377 40 H 12.606754 11.149182 10.543085 4.840774 3.482956 41 H 10.143386 8.742557 8.102393 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315849 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638875 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776312 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456621 10.036576 8.126084 7.271984 8.210286 27 C 12.712938 11.355733 9.360277 8.528433 9.402724 28 C 12.953871 11.779708 9.619584 8.810673 9.554596 29 C 11.977198 10.962706 8.704452 7.910419 8.548421 30 C 10.638974 9.592498 7.365550 6.540518 7.221705 31 C 14.322545 13.186875 10.991158 10.203524 10.906541 32 H 1.077216 3.125191 4.439708 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364208 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446806 9.881625 8.164329 7.315453 8.345315 39 H 13.589723 12.147453 10.237240 9.412687 10.330607 40 H 12.350568 11.491295 9.156517 8.403665 8.920461 41 H 9.916876 9.034395 6.731707 5.930819 6.489236 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468180 4.272725 23 C 6.412595 7.605936 8.200554 7.762841 6.632995 24 C 6.523803 7.609650 7.973398 7.367844 6.278667 25 C 7.825346 8.822360 9.066347 8.400014 7.389381 26 C 8.938910 9.972433 10.310331 9.714117 8.695076 27 C 10.161172 11.131929 11.379121 10.738970 9.776896 28 C 10.400114 11.269755 11.346643 10.612509 9.732248 29 C 9.466687 10.272040 10.234262 9.428494 8.590213 30 C 8.145297 9.007747 9.037816 8.250181 7.342849 31 C 11.757842 12.579563 12.595328 11.841712 11.014338 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038723 5.140991 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266694 8.466017 9.139053 8.772157 7.657692 38 H 8.977729 10.079496 10.555310 10.047949 8.986063 39 H 11.037522 12.032364 12.339955 11.742607 10.769506 40 H 9.884097 10.591978 10.414456 9.544373 8.797485 41 H 7.484900 8.279034 8.195777 7.334317 6.465822 42 H 4.063484 5.010439 5.097937 4.185099 2.940280 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455079 5.535558 4.957463 3.746600 2.414207 30 C 5.092457 4.154864 3.785312 2.471538 1.397963 31 C 8.774653 7.728027 6.605956 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641712 5.310356 6.705434 7.293076 8.742445 34 H 3.872023 4.586403 6.223321 6.563971 7.929511 35 H 6.001625 7.057910 9.137997 8.878784 9.910494 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228793 2.931840 38 H 6.189517 4.830578 2.704525 2.735813 2.158879 39 H 8.136259 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899618 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077343 5.891517 7.085108 43 H 2.822327 3.551087 5.273396 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432391 13.669263 13.856633 12.833650 11.512452 33 H 9.611137 10.960852 11.502309 10.794611 9.422755 34 H 8.928027 10.205472 10.584660 9.764533 8.423514 35 H 11.150081 12.173099 12.087978 10.959484 9.817791 36 H 6.237203 7.306138 7.293622 6.204550 4.908587 37 H 2.875619 4.205861 5.250776 5.290062 4.303600 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282693 9.431396 9.542930 8.529037 7.244384 43 H 7.790594 9.043839 9.407599 8.602471 7.276788 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998871 3.573110 0.000000 35 H 13.293225 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407000 4.508190 5.822334 37 H 6.581014 10.682492 7.331699 6.968883 10.060733 38 H 4.567524 12.456744 9.351160 8.837708 11.423255 39 H 2.664813 14.566899 11.687087 11.013799 13.134846 40 H 2.667191 13.153036 11.410758 10.281910 11.082029 41 H 4.584259 10.742758 8.974735 7.876848 8.962860 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783303 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589021 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527482 6.311460 4.945258 4.291012 0.000000 41 H 4.100977 4.784403 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449379 10.359967 8.868536 43 H 3.377195 6.095169 7.739801 9.860228 9.135344 41 42 43 41 H 0.000000 42 H 6.509021 0.000000 43 H 6.764803 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065042808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712981806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000056 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2650 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 2151 1817. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000609 -0.000000156 -0.000000368 2 9 -0.000001833 0.000001776 0.000000700 3 9 0.000000306 -0.000000023 0.000000113 4 8 -0.000001248 0.000000045 -0.000000455 5 1 -0.000001322 0.000000420 -0.000000189 6 7 -0.000002276 -0.000000165 -0.000001094 7 7 -0.000001108 -0.000000362 -0.000000750 8 7 -0.000001261 -0.000000438 -0.000000871 9 7 0.000000628 -0.000000180 0.000000084 10 7 0.000003486 -0.000000529 0.000001003 11 6 -0.000001751 -0.000000170 -0.000000907 12 6 -0.000001859 -0.000000345 -0.000001015 13 6 -0.000000708 -0.000000560 -0.000000735 14 6 -0.000000697 0.000000002 -0.000000325 15 6 -0.000000674 0.000000447 0.000000128 16 6 -0.000001237 0.000000934 0.000000250 17 6 -0.000001295 0.000001373 0.000000601 18 6 -0.000000753 0.000001355 0.000000822 19 6 -0.000000203 0.000000933 0.000000656 20 6 -0.000000193 0.000000462 0.000000332 21 6 -0.000000038 -0.000000090 -0.000000119 22 6 0.000000035 -0.000000177 -0.000000096 23 6 -0.000000001 -0.000000263 -0.000000242 24 6 0.000000623 -0.000000243 0.000000070 25 6 0.000001218 -0.000000306 0.000000229 26 6 0.000001218 -0.000000417 0.000000172 27 6 0.000001784 -0.000000427 0.000000372 28 6 0.000002395 -0.000000426 0.000000652 29 6 0.000002412 -0.000000352 0.000000745 30 6 0.000001830 -0.000000282 0.000000513 31 6 0.000003017 -0.000000506 0.000000767 32 1 -0.000001849 -0.000000082 -0.000000830 33 1 -0.000002098 -0.000000390 -0.000001183 34 1 -0.000001692 0.000000933 0.000000074 35 1 -0.000000774 0.000001741 0.000001117 36 1 0.000000410 -0.000000140 0.000000059 37 1 -0.000000166 -0.000000291 -0.000000300 38 1 0.000000756 -0.000000440 -0.000000043 39 1 0.000001800 -0.000000535 0.000000289 40 1 0.000002873 -0.000000317 0.000000912 41 1 0.000001831 -0.000000211 0.000000570 42 1 -0.000000225 -0.000000706 -0.000000676 43 1 -0.000000749 -0.000000893 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 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 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 100 DE= -3.27D-11 DEPred=-8.54D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00108 0.00356 0.00532 0.00623 0.01018 Eigenvalues --- 0.01190 0.01244 0.01502 0.01635 0.01845 Eigenvalues --- 0.01874 0.01897 0.02018 0.02094 0.02114 Eigenvalues --- 0.02127 0.02143 0.02182 0.02188 0.02200 Eigenvalues --- 0.02232 0.02241 0.02255 0.02267 0.02294 Eigenvalues --- 0.02374 0.02475 0.02484 0.02507 0.02585 Eigenvalues --- 0.02684 0.03598 0.04682 0.05311 0.05546 Eigenvalues --- 0.05890 0.06086 0.06461 0.07387 0.07494 Eigenvalues --- 0.07935 0.08239 0.09244 0.12002 0.12879 Eigenvalues --- 0.14760 0.15471 0.15830 0.15930 0.15988 Eigenvalues --- 0.16006 0.16009 0.16020 0.16041 0.16132 Eigenvalues --- 0.16190 0.16684 0.19872 0.21965 0.22055 Eigenvalues --- 0.22815 0.22993 0.23261 0.23683 0.23733 Eigenvalues --- 0.23961 0.24302 0.24762 0.24865 0.24986 Eigenvalues --- 0.25163 0.25566 0.25847 0.26307 0.26830 Eigenvalues --- 0.28510 0.30030 0.33269 0.33809 0.34844 Eigenvalues --- 0.34904 0.35459 0.35560 0.35809 0.35872 Eigenvalues --- 0.35888 0.35927 0.35959 0.36118 0.36344 Eigenvalues --- 0.36452 0.36482 0.36920 0.38506 0.40860 Eigenvalues --- 0.41404 0.41605 0.42148 0.42736 0.42985 Eigenvalues --- 0.44052 0.45217 0.45728 0.46270 0.46591 Eigenvalues --- 0.46633 0.47205 0.47579 0.47735 0.49913 Eigenvalues --- 0.50936 0.52254 0.52555 0.52736 0.53409 Eigenvalues --- 0.53815 0.54885 0.55919 0.57158 0.57216 Eigenvalues --- 0.60879 0.66614 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.01396875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07802157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00004 -0.00004 -3.08057 D80 0.06188 -0.00000 0.00000 -0.00004 -0.00004 0.06184 D81 0.07226 -0.00000 0.00000 -0.00004 -0.00004 0.07222 D82 -3.06851 -0.00000 0.00000 -0.00004 -0.00004 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.479616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234390 5.337686 7.762973 2 9 0 -0.207799 7.359443 1.446861 3 9 0 3.021741 10.099791 4.842646 4 8 0 2.777999 5.894571 5.090834 5 1 0 1.833363 5.707142 5.031706 6 7 0 4.858086 6.236915 1.509921 7 7 0 4.811943 8.239441 2.552735 8 7 0 4.709560 7.232491 3.448185 9 7 0 1.913365 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913785 11 6 0 4.902502 7.589921 1.410662 12 6 0 4.726644 6.050761 2.807211 13 6 0 4.458341 7.509255 4.837489 14 6 0 2.967653 7.287505 5.177276 15 6 0 2.070905 8.054734 4.158664 16 6 0 1.280508 7.344779 3.255833 17 6 0 0.549338 8.051928 2.318913 18 6 0 0.526652 9.444739 2.298547 19 6 0 1.345478 10.136879 3.167225 20 6 0 2.114415 9.440418 4.052143 21 6 0 2.615258 7.815125 6.503891 22 6 0 2.246371 7.099553 7.624131 23 6 0 1.783848 5.497918 9.376052 24 6 0 1.659224 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071471 6.440556 12.146419 27 6 0 0.704665 6.915507 13.391574 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737151 9.179105 12.527202 30 6 0 1.103384 8.694035 11.286656 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109752 0.473428 33 1 0 4.644219 5.110469 3.323693 34 1 0 1.264712 6.266223 3.222201 35 1 0 -0.175282 9.935753 1.632001 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621455 4.624660 9.985580 38 1 0 1.203426 5.376445 12.014766 39 1 0 0.550213 6.231384 14.212724 40 1 0 0.605541 10.239825 12.682325 41 1 0 1.261091 9.371724 10.461047 42 1 0 4.739387 8.538937 5.022765 43 1 0 5.050559 6.842223 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067182 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840545 5.189145 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451002 4.009650 4.629230 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629711 4.726402 4.190859 4.239853 10 N 9.323482 14.581654 11.553473 11.685212 11.595348 11 C 7.248672 5.115623 4.649217 4.575084 5.106509 12 C 5.592798 5.283174 4.841935 3.006085 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516649 3.609682 2.356730 2.456670 2.515913 16 C 5.025199 2.342573 3.624909 2.777195 2.478151 17 C 6.312234 1.346576 4.083596 4.159888 3.808673 18 C 7.045864 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830828 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652004 4.164047 2.855207 2.971540 23 C 1.682465 8.384749 6.577339 4.416873 4.349663 24 C 2.556178 8.525368 6.045844 4.883217 4.854747 25 C 3.983754 9.747539 7.049336 6.339125 6.286189 26 C 4.667259 10.814871 8.398730 7.279534 7.192879 27 C 6.042411 11.987738 9.412369 8.616456 8.521825 28 C 6.745811 12.197498 9.268762 9.106743 9.029345 29 C 6.300484 11.268454 8.069660 8.381694 8.332986 30 C 4.996058 10.016082 6.868880 7.002110 6.969849 31 C 8.168032 13.504369 10.512572 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053721 33 H 5.056294 5.667668 5.461958 2.687076 3.342789 34 H 4.735088 2.552499 4.517658 2.433095 1.977434 35 H 8.033527 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150679 7.641180 5.187370 5.075188 38 H 4.375173 10.844559 8.778131 7.119590 7.019210 39 H 6.725655 12.838004 10.434146 9.396028 9.285062 40 H 7.133312 11.627286 8.204767 9.012854 8.976900 41 H 4.949786 9.352137 5.932656 6.575013 6.575287 42 H 4.902220 6.217149 2.327878 3.293076 4.057600 43 H 3.936371 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532584 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624189 12.016695 16 C 4.132146 3.710229 3.436278 5.559804 12.870896 17 C 4.744897 4.273130 4.387958 6.599949 13.659969 18 C 5.447328 4.458819 4.869540 6.839212 13.634644 19 C 5.504071 3.999282 4.453252 6.129402 12.869562 20 C 4.924739 3.311680 3.460417 5.026436 12.078991 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751061 24 C 8.858943 7.980222 7.011382 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292255 10.453033 9.461614 3.706819 4.818507 27 C 12.604962 11.666318 10.724302 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125142 10.815586 10.099400 4.204245 3.501431 30 C 10.757312 9.499550 8.751128 2.823045 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622163 14.075215 34 H 3.980589 4.113954 3.584929 5.766842 13.099563 35 H 6.247487 5.347676 5.870931 7.760536 14.301565 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214767 8.859630 7.686008 3.330747 7.686278 38 H 11.155658 10.523696 9.440561 4.061915 5.615964 39 H 13.413389 12.575770 11.583509 5.805087 3.479377 40 H 12.606745 11.149168 10.543072 4.840772 3.482956 41 H 10.143375 8.742541 8.102376 2.460191 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001487 3.235007 2.078149 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581346 2.557865 3.598975 23 C 8.806244 7.219097 5.638878 4.715266 5.817289 24 C 8.978289 7.630361 5.692624 4.776313 5.735547 25 C 10.332507 9.055300 7.011591 6.142262 7.006710 26 C 11.456628 10.036585 8.126098 7.271986 8.210278 27 C 12.712944 11.355741 9.360288 8.528434 9.402717 28 C 12.953871 11.779710 9.619586 8.810673 9.554592 29 C 11.977192 10.962701 8.704443 7.910417 8.548423 30 C 10.638967 9.592492 7.365541 6.540516 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906537 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788608 2.786637 2.173864 35 H 5.597839 6.364210 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950154 6.547644 5.658867 6.776456 38 H 11.446819 9.881642 8.164353 7.315457 8.345304 39 H 13.589733 12.147466 10.237258 9.412689 10.330597 40 H 12.350557 11.491285 9.156501 8.403661 8.920465 41 H 9.916863 9.034383 6.731686 5.930815 6.489245 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480520 5.650865 6.067881 5.468178 4.272723 23 C 6.412592 7.605931 8.200549 7.762838 6.632993 24 C 6.523800 7.609645 7.973393 7.367840 6.278665 25 C 7.825341 8.822354 9.066341 8.400009 7.389378 26 C 8.938895 9.972413 10.310311 9.714103 8.695069 27 C 10.161158 11.131909 11.379102 10.738957 9.776889 28 C 10.400110 11.269749 11.346635 10.612503 9.732244 29 C 9.466693 10.272048 10.234268 9.428497 8.590213 30 C 8.145305 9.007757 9.037825 8.250185 7.342851 31 C 11.757837 12.579556 12.595320 11.841705 11.014333 32 H 4.716270 4.828581 5.022174 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266690 8.466013 9.139049 8.772154 7.657690 38 H 8.977706 10.079465 10.555281 10.047930 8.986053 39 H 11.037502 12.032336 12.339927 11.742588 10.769496 40 H 9.884110 10.591995 10.414472 9.544382 8.797488 41 H 7.484918 8.279058 8.195800 7.334332 6.465829 42 H 4.063485 5.010440 5.097938 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252524 2.784811 29 C 6.455076 5.535556 4.957464 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310357 6.705437 7.293079 8.742448 34 H 3.872022 4.586402 6.223317 6.563967 7.929507 35 H 6.001624 7.057908 9.137992 8.878778 9.910487 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934781 6.175674 5.899620 4.611858 3.394842 41 H 4.462719 3.765851 4.056706 2.659370 2.141743 42 H 2.688785 3.879956 6.077345 5.891519 7.085110 43 H 2.822327 3.551089 5.273399 5.467321 6.788726 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432397 13.669268 13.856632 12.833643 11.512446 33 H 9.611147 10.960861 11.502312 10.794608 9.422751 34 H 8.928012 10.205458 10.584656 9.764540 8.423523 35 H 11.150058 12.173075 12.087968 10.959491 9.817801 36 H 6.237206 7.306140 7.293621 6.204546 4.908582 37 H 2.875620 4.205863 5.250779 5.290067 4.303604 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282709 9.431409 9.542931 8.529026 7.244371 43 H 7.790614 9.043857 9.407602 8.602460 7.276776 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969138 4.998870 3.573112 0.000000 35 H 13.293215 5.619042 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331701 6.968880 10.060728 38 H 4.567524 12.456755 9.351179 8.837684 11.423219 39 H 2.664813 14.566906 11.687101 11.013778 13.134812 40 H 2.667191 13.153025 11.410749 10.281924 11.082049 41 H 4.584259 10.742747 8.974725 7.876868 8.962888 42 H 10.865347 4.577599 3.827571 4.525552 6.132075 43 H 10.783307 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589027 2.203979 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527475 6.311465 4.945257 4.291012 0.000000 41 H 4.100968 4.784407 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449406 10.359987 8.868515 43 H 3.377195 6.095171 7.739836 9.860254 9.135323 41 42 43 41 H 0.000000 42 H 6.508994 0.000000 43 H 6.764775 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066023989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713962980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1932 1816. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000601 -0.000000160 -0.000000390 2 9 -0.000001827 0.000001792 0.000000727 3 9 0.000000338 0.000000011 0.000000148 4 8 -0.000001226 0.000000046 -0.000000475 5 1 -0.000001334 0.000000428 -0.000000192 6 7 -0.000002223 -0.000000194 -0.000001078 7 7 -0.000001143 -0.000000339 -0.000000735 8 7 -0.000001243 -0.000000447 -0.000000881 9 7 0.000000660 -0.000000181 0.000000072 10 7 0.000003489 -0.000000530 0.000000994 11 6 -0.000001758 -0.000000183 -0.000000864 12 6 -0.000001923 -0.000000330 -0.000001055 13 6 -0.000000696 -0.000000573 -0.000000736 14 6 -0.000000662 -0.000000016 -0.000000301 15 6 -0.000000702 0.000000454 0.000000090 16 6 -0.000001265 0.000000929 0.000000239 17 6 -0.000001266 0.000001379 0.000000590 18 6 -0.000000734 0.000001391 0.000000834 19 6 -0.000000227 0.000000841 0.000000648 20 6 -0.000000214 0.000000485 0.000000270 21 6 -0.000000037 -0.000000126 -0.000000126 22 6 0.000000039 -0.000000137 -0.000000093 23 6 -0.000000031 -0.000000259 -0.000000211 24 6 0.000000598 -0.000000265 0.000000055 25 6 0.000001229 -0.000000311 0.000000249 26 6 0.000001224 -0.000000421 0.000000181 27 6 0.000001807 -0.000000433 0.000000369 28 6 0.000002396 -0.000000426 0.000000645 29 6 0.000002395 -0.000000352 0.000000726 30 6 0.000001818 -0.000000267 0.000000512 31 6 0.000003007 -0.000000501 0.000000797 32 1 -0.000001849 -0.000000083 -0.000000825 33 1 -0.000002110 -0.000000395 -0.000001183 34 1 -0.000001686 0.000000937 0.000000086 35 1 -0.000000767 0.000001739 0.000001126 36 1 0.000000412 -0.000000129 0.000000062 37 1 -0.000000173 -0.000000285 -0.000000284 38 1 0.000000779 -0.000000446 -0.000000054 39 1 0.000001805 -0.000000536 0.000000293 40 1 0.000002866 -0.000000315 0.000000912 41 1 0.000001819 -0.000000215 0.000000565 42 1 -0.000000236 -0.000000691 -0.000000666 43 1 -0.000000748 -0.000000886 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 0.000000010 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 101 DE= -5.14D-11 DEPred=-4.48D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 1 Eigenvalues --- 0.00101 0.00346 0.00541 0.00628 0.01024 Eigenvalues --- 0.01193 0.01245 0.01501 0.01635 0.01845 Eigenvalues --- 0.01877 0.01898 0.02019 0.02094 0.02114 Eigenvalues --- 0.02127 0.02143 0.02182 0.02189 0.02202 Eigenvalues --- 0.02232 0.02240 0.02255 0.02268 0.02294 Eigenvalues --- 0.02373 0.02474 0.02484 0.02508 0.02582 Eigenvalues --- 0.02685 0.03599 0.04688 0.05316 0.05539 Eigenvalues --- 0.05901 0.06092 0.06474 0.07364 0.07503 Eigenvalues --- 0.07935 0.08237 0.09246 0.11988 0.12879 Eigenvalues --- 0.14706 0.15468 0.15846 0.15932 0.15988 Eigenvalues --- 0.16005 0.16009 0.16020 0.16040 0.16134 Eigenvalues --- 0.16194 0.16681 0.19871 0.21943 0.22045 Eigenvalues --- 0.22812 0.22993 0.23296 0.23683 0.23737 Eigenvalues --- 0.23963 0.24301 0.24769 0.24870 0.24988 Eigenvalues --- 0.25162 0.25571 0.25847 0.26311 0.26841 Eigenvalues --- 0.28517 0.30036 0.33262 0.33811 0.34851 Eigenvalues --- 0.34904 0.35459 0.35569 0.35808 0.35872 Eigenvalues --- 0.35889 0.35927 0.35959 0.36118 0.36345 Eigenvalues --- 0.36452 0.36482 0.36924 0.38607 0.40854 Eigenvalues --- 0.41396 0.41607 0.42153 0.42720 0.42985 Eigenvalues --- 0.44062 0.45229 0.45733 0.46268 0.46596 Eigenvalues --- 0.46637 0.47206 0.47585 0.47734 0.49926 Eigenvalues --- 0.50938 0.52240 0.52563 0.52745 0.53436 Eigenvalues --- 0.53879 0.54891 0.55899 0.57137 0.57227 Eigenvalues --- 0.60909 0.66754 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.49397926D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01083806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 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0.00793 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11973 0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08057 0.00000 0.00000 0.00003 0.00003 -3.08054 D80 0.06184 0.00000 0.00000 0.00003 0.00003 0.06187 D81 0.07222 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.668227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234380 5.337686 7.762971 2 9 0 -0.207797 7.359455 1.446857 3 9 0 3.021749 10.099790 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236910 1.509922 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232485 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509249 4.837491 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070907 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549341 8.051937 2.318910 18 6 0 0.526661 9.444748 2.298545 19 6 0 1.345488 10.136885 3.167225 20 6 0 2.114422 9.440421 4.052143 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783840 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071499 6.440558 12.146426 27 6 0 0.704694 6.915509 13.391582 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737123 9.179102 12.527196 30 6 0 1.103355 8.694033 11.286649 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010964 8.109747 0.473430 33 1 0 4.644209 5.110463 3.323693 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175271 9.935765 1.631998 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621442 4.624661 9.985578 38 1 0 1.203479 5.376449 12.014779 39 1 0 0.550266 6.231387 14.212737 40 1 0 0.605491 10.239820 12.682314 41 1 0 1.261040 9.371721 10.461035 42 1 0 4.739389 8.538930 5.022767 43 1 0 5.050555 6.842214 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554488 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323481 14.581658 11.553475 11.685212 11.595349 11 C 7.248672 5.115624 4.649218 4.575085 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623120 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049337 6.339125 6.286190 26 C 4.667258 10.814886 8.398729 7.279534 7.192885 27 C 6.042411 11.987752 9.412368 8.616456 8.521830 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268447 8.069663 8.381694 8.332983 30 C 4.996058 10.016074 6.868883 7.002110 6.969845 31 C 8.168031 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361526 5.196855 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844583 8.778128 7.119590 7.019219 39 H 6.725655 12.838026 10.434144 9.396029 9.285070 40 H 7.133311 11.627271 8.204772 9.012854 8.976894 41 H 4.949786 9.352118 5.932661 6.575013 6.575279 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710230 3.436278 5.559805 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659973 18 C 5.447328 4.458820 4.869540 6.839214 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460416 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751060 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453028 9.461607 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815590 10.099405 4.204246 3.501430 30 C 10.757316 9.499555 8.751133 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113955 3.584929 5.766843 13.099566 35 H 6.247487 5.347677 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686275 38 H 11.155651 10.523686 9.440549 4.061913 5.615965 39 H 13.413383 12.575762 11.583500 5.805087 3.479377 40 H 12.606751 11.149177 10.543080 4.840773 3.482956 41 H 10.143382 8.742551 8.102386 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456624 10.036580 8.126089 7.271985 8.210283 27 C 12.712940 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977196 10.962705 8.704449 7.910418 8.548422 30 C 10.638972 9.592496 7.365547 6.540517 7.221706 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274035 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950154 6.547644 5.658867 6.776458 38 H 11.446811 9.881631 8.164338 7.315454 8.345310 39 H 13.589727 12.147458 10.237247 9.412688 10.330603 40 H 12.350564 11.491291 9.156512 8.403663 8.920462 41 H 9.916871 9.034391 6.731700 5.930817 6.489239 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278667 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938904 9.972425 10.310323 9.714111 8.695073 27 C 10.161166 11.131921 11.379113 10.738965 9.776893 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466689 10.272042 10.234264 9.428495 8.590213 30 C 8.145300 9.007750 9.037819 8.250182 7.342850 31 C 11.757840 12.579559 12.595324 11.841709 11.014336 32 H 4.716272 4.828583 5.022176 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266692 8.466015 9.139052 8.772155 7.657691 38 H 8.977720 10.079484 10.555299 10.047941 8.986059 39 H 11.037514 12.032353 12.339944 11.742599 10.769502 40 H 9.884101 10.591983 10.414461 9.544376 8.797486 41 H 7.484906 8.279042 8.195785 7.334322 6.465824 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310357 6.705436 7.293077 8.742447 34 H 3.872022 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175676 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960856 11.502310 10.794610 9.422754 34 H 8.928021 10.205467 10.584658 9.764536 8.423517 35 H 11.150072 12.173089 12.087973 10.959486 9.817794 36 H 6.237204 7.306139 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282699 9.431401 9.542930 8.529033 7.244379 43 H 7.790601 9.043846 9.407600 8.602467 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969140 4.998871 3.573111 0.000000 35 H 13.293220 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331701 6.968882 10.060731 38 H 4.567524 12.456748 9.351168 8.837699 11.423241 39 H 2.664813 14.566901 11.687092 11.013791 13.134832 40 H 2.667191 13.153031 11.410755 10.281915 11.082035 41 H 4.584259 10.742754 8.974732 7.876855 8.962869 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100974 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449389 10.359974 8.868528 43 H 3.377195 6.095170 7.739814 9.860238 9.135336 41 42 43 41 H 0.000000 42 H 6.509011 0.000000 43 H 6.764793 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065427594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713366592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000024 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2020 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2071 665. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 -0.000000607 -0.000000160 -0.000000360 2 9 -0.000001833 0.000001779 0.000000709 3 9 0.000000335 0.000000010 0.000000140 4 8 -0.000001242 0.000000050 -0.000000462 5 1 -0.000001326 0.000000422 -0.000000193 6 7 -0.000002256 -0.000000178 -0.000001078 7 7 -0.000001129 -0.000000345 -0.000000744 8 7 -0.000001244 -0.000000433 -0.000000866 9 7 0.000000625 -0.000000206 0.000000113 10 7 0.000003489 -0.000000534 0.000000987 11 6 -0.000001751 -0.000000185 -0.000000887 12 6 -0.000001889 -0.000000346 -0.000001050 13 6 -0.000000697 -0.000000558 -0.000000743 14 6 -0.000000682 -0.000000021 -0.000000316 15 6 -0.000000676 0.000000439 0.000000126 16 6 -0.000001250 0.000000926 0.000000242 17 6 -0.000001290 0.000001361 0.000000595 18 6 -0.000000763 0.000001340 0.000000804 19 6 -0.000000206 0.000000980 0.000000657 20 6 -0.000000209 0.000000434 0.000000315 21 6 -0.000000042 -0.000000104 -0.000000110 22 6 0.000000036 -0.000000161 -0.000000094 23 6 -0.000000012 -0.000000241 -0.000000226 24 6 0.000000626 -0.000000250 0.000000038 25 6 0.000001221 -0.000000318 0.000000235 26 6 0.000001222 -0.000000410 0.000000151 27 6 0.000001798 -0.000000483 0.000000350 28 6 0.000002401 -0.000000434 0.000000628 29 6 0.000002420 -0.000000326 0.000000695 30 6 0.000001833 -0.000000295 0.000000503 31 6 0.000002991 -0.000000472 0.000000861 32 1 -0.000001849 -0.000000082 -0.000000826 33 1 -0.000002100 -0.000000391 -0.000001184 34 1 -0.000001691 0.000000936 0.000000075 35 1 -0.000000772 0.000001745 0.000001118 36 1 0.000000412 -0.000000137 0.000000058 37 1 -0.000000166 -0.000000269 -0.000000309 38 1 0.000000759 -0.000000431 -0.000000041 39 1 0.000001796 -0.000000536 0.000000301 40 1 0.000002871 -0.000000307 0.000000921 41 1 0.000001829 -0.000000214 0.000000576 42 1 -0.000000229 -0.000000703 -0.000000673 43 1 -0.000000750 -0.000000892 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 102 DE= 4.23D-11 DEPred=-1.67D-12 R=-2.54D+01 Trust test=-2.54D+01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 Eigenvalues --- 0.00110 0.00361 0.00533 0.00624 0.01023 Eigenvalues --- 0.01189 0.01244 0.01505 0.01635 0.01845 Eigenvalues --- 0.01875 0.01901 0.02021 0.02095 0.02114 Eigenvalues --- 0.02127 0.02145 0.02182 0.02188 0.02200 Eigenvalues --- 0.02232 0.02241 0.02255 0.02267 0.02294 Eigenvalues --- 0.02375 0.02476 0.02484 0.02508 0.02592 Eigenvalues --- 0.02688 0.03593 0.04684 0.05317 0.05542 Eigenvalues --- 0.05856 0.06047 0.06464 0.07371 0.07474 Eigenvalues --- 0.07925 0.08236 0.09243 0.12118 0.12870 Eigenvalues --- 0.14763 0.15476 0.15842 0.15930 0.15990 Eigenvalues --- 0.16005 0.16010 0.16020 0.16043 0.16141 Eigenvalues --- 0.16189 0.16700 0.19888 0.21968 0.22074 Eigenvalues --- 0.22814 0.22989 0.23278 0.23682 0.23750 Eigenvalues --- 0.24002 0.24315 0.24765 0.24869 0.24988 Eigenvalues --- 0.25163 0.25579 0.25848 0.26326 0.26836 Eigenvalues --- 0.28545 0.30040 0.33319 0.33844 0.34829 Eigenvalues --- 0.34907 0.35449 0.35530 0.35808 0.35872 Eigenvalues --- 0.35894 0.35933 0.35961 0.36118 0.36348 Eigenvalues --- 0.36453 0.36489 0.36907 0.38269 0.40804 Eigenvalues --- 0.41463 0.41611 0.42168 0.42710 0.42985 Eigenvalues --- 0.44070 0.45183 0.45683 0.46259 0.46612 Eigenvalues --- 0.46690 0.47213 0.47590 0.47776 0.49947 Eigenvalues --- 0.50857 0.52267 0.52560 0.52754 0.53434 Eigenvalues --- 0.53849 0.54881 0.55534 0.56997 0.57177 Eigenvalues --- 0.60887 0.66601 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.70744625D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10492019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 -0.00004 -0.00004 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00004 -0.00004 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.024706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858086 6.236917 1.509920 7 7 0 4.811941 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071462 6.440556 12.146417 27 6 0 0.704656 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737159 9.179106 12.527204 30 6 0 1.103393 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010954 8.109754 0.473427 33 1 0 4.644222 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175287 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203410 5.376443 12.014762 39 1 0 0.550196 6.231383 14.212719 40 1 0 0.605556 10.239826 12.682328 41 1 0 1.261106 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451002 4.009650 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239852 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115624 4.649217 4.575084 5.106509 12 C 5.592798 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045863 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049336 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868879 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361524 5.196854 5.586910 6.053720 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375173 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285060 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575013 6.575290 42 H 4.902221 6.217150 2.327878 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624188 12.016694 16 C 4.132147 3.710229 3.436278 5.559803 12.870894 17 C 4.744898 4.273130 4.387959 6.599948 13.659967 18 C 5.447328 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999281 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980590 4.113954 3.584929 5.766841 13.099562 35 H 6.247488 5.347676 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950155 6.547645 5.658867 6.776456 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156499 8.403660 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067880 5.468177 4.272723 23 C 6.412590 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776887 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590213 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841703 11.014332 32 H 4.716271 4.828582 5.022174 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139048 8.772152 7.657689 38 H 8.977700 10.079458 10.555274 10.047926 8.986051 39 H 11.037497 12.032330 12.339921 11.742584 10.769494 40 H 9.884112 10.591998 10.414474 9.544383 8.797489 41 H 7.484922 8.279062 8.195804 7.334334 6.465830 42 H 4.063485 5.010440 5.097938 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057907 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432398 13.669268 13.856631 12.833642 11.512445 33 H 9.611150 10.960863 11.502313 10.794607 9.422750 34 H 8.928009 10.205455 10.584655 9.764541 8.423524 35 H 11.150052 12.173070 12.087966 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529024 7.244369 43 H 7.790618 9.043860 9.407604 8.602458 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998870 3.573113 0.000000 35 H 13.293212 5.619043 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331702 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566908 11.687103 11.013774 13.134804 40 H 2.667191 13.153023 11.410748 10.281926 11.082052 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145953 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672377 7.047880 8.449411 10.359991 8.868512 43 H 3.377195 6.095172 7.739842 9.860259 9.135319 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764770 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066254213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714193206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 981 460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 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 -0.000000598 -0.000000188 -0.000000418 2 9 -0.000001833 0.000001793 0.000000721 3 9 0.000000196 -0.000000112 0.000000020 4 8 -0.000001217 0.000000011 -0.000000482 5 1 -0.000001334 0.000000447 -0.000000185 6 7 -0.000002227 -0.000000178 -0.000001063 7 7 -0.000001137 -0.000000303 -0.000000767 8 7 -0.000001248 -0.000000460 -0.000000854 9 7 0.000000628 -0.000000142 0.000000185 10 7 0.000003489 -0.000000528 0.000001000 11 6 -0.000001758 -0.000000192 -0.000000871 12 6 -0.000001921 -0.000000363 -0.000001083 13 6 -0.000000679 -0.000000557 -0.000000728 14 6 -0.000000644 -0.000000120 -0.000000341 15 6 -0.000000709 0.000000695 0.000000074 16 6 -0.000001293 0.000000854 0.000000221 17 6 -0.000001305 0.000001318 0.000000546 18 6 -0.000000670 0.000001583 0.000000887 19 6 -0.000000113 0.000000479 0.000000787 20 6 -0.000000163 0.000000760 0.000000281 21 6 -0.000000016 -0.000000071 -0.000000158 22 6 0.000000042 -0.000000201 -0.000000115 23 6 -0.000000046 -0.000000186 -0.000000154 24 6 0.000000584 -0.000000340 0.000000120 25 6 0.000001238 -0.000000322 0.000000219 26 6 0.000001247 -0.000000384 0.000000115 27 6 0.000001833 -0.000000535 0.000000347 28 6 0.000002416 -0.000000436 0.000000575 29 6 0.000002400 -0.000000295 0.000000645 30 6 0.000001813 -0.000000332 0.000000514 31 6 0.000002966 -0.000000451 0.000000926 32 1 -0.000001848 -0.000000085 -0.000000817 33 1 -0.000002112 -0.000000392 -0.000001178 34 1 -0.000001687 0.000000911 0.000000082 35 1 -0.000000791 0.000001737 0.000001103 36 1 0.000000411 -0.000000087 0.000000063 37 1 -0.000000172 -0.000000276 -0.000000301 38 1 0.000000786 -0.000000434 -0.000000037 39 1 0.000001810 -0.000000537 0.000000322 40 1 0.000002850 -0.000000306 0.000000925 41 1 0.000001805 -0.000000206 0.000000570 42 1 -0.000000241 -0.000000679 -0.000000663 43 1 -0.000000749 -0.000000894 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000044 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 103 DE= -3.09D-11 DEPred=-3.02D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 Eigenvalues --- 0.00089 0.00323 0.00547 0.00627 0.01022 Eigenvalues --- 0.01194 0.01248 0.01503 0.01634 0.01845 Eigenvalues --- 0.01876 0.01907 0.02026 0.02092 0.02114 Eigenvalues --- 0.02128 0.02140 0.02182 0.02190 0.02199 Eigenvalues --- 0.02232 0.02241 0.02255 0.02269 0.02294 Eigenvalues --- 0.02369 0.02471 0.02484 0.02509 0.02578 Eigenvalues --- 0.02691 0.03579 0.04704 0.05329 0.05535 Eigenvalues --- 0.05951 0.06087 0.06503 0.07322 0.07453 Eigenvalues --- 0.07919 0.08236 0.09247 0.12142 0.12885 Eigenvalues --- 0.14714 0.15458 0.15873 0.15937 0.15991 Eigenvalues --- 0.16005 0.16012 0.16021 0.16045 0.16133 Eigenvalues --- 0.16180 0.16691 0.19904 0.21896 0.22036 Eigenvalues --- 0.22831 0.22995 0.23359 0.23685 0.23761 Eigenvalues --- 0.23999 0.24307 0.24777 0.24889 0.24992 Eigenvalues --- 0.25164 0.25584 0.25848 0.26340 0.26853 Eigenvalues --- 0.28553 0.30021 0.33309 0.33770 0.34819 Eigenvalues --- 0.34904 0.35448 0.35540 0.35812 0.35872 Eigenvalues --- 0.35897 0.35936 0.35962 0.36123 0.36348 Eigenvalues --- 0.36457 0.36486 0.36925 0.38385 0.40802 Eigenvalues --- 0.41428 0.41712 0.42172 0.42720 0.42986 Eigenvalues --- 0.43926 0.45200 0.45683 0.46253 0.46599 Eigenvalues --- 0.46704 0.47216 0.47604 0.47784 0.49963 Eigenvalues --- 0.50786 0.52289 0.52580 0.52836 0.53474 Eigenvalues --- 0.53985 0.54857 0.55375 0.57040 0.57131 Eigenvalues --- 0.60954 0.66911 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.41087497D-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= 8.88944658D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13511 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30058 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 -0.00000 0.00000 0.00000 0.00000 0.83832 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08213 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0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00001 0.00001 -3.13003 D78 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D79 -3.08058 0.00000 0.00000 0.00010 0.00010 -3.08048 D80 0.06183 0.00000 0.00000 0.00010 0.00010 0.06193 D81 0.07221 0.00000 0.00000 0.00011 0.00011 0.07232 D82 -3.06856 0.00000 0.00000 0.00010 0.00010 -3.06846 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00001 0.00001 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.178222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234360 5.337685 7.762967 2 9 0 -0.207793 7.359489 1.446850 3 9 0 3.021772 10.099788 4.842652 4 8 0 2.777975 5.894570 5.090829 5 1 0 1.833337 5.707153 5.031700 6 7 0 4.858075 6.236894 1.509923 7 7 0 4.811956 8.239418 2.552740 8 7 0 4.709557 7.232469 3.448188 9 7 0 1.913362 7.710855 8.767357 10 7 0 -0.152248 9.184172 15.913791 11 6 0 4.902510 7.589899 1.410666 12 6 0 4.726626 6.050739 2.807212 13 6 0 4.458338 7.509234 4.837492 14 6 0 2.967647 7.287501 5.177276 15 6 0 2.070911 8.054745 4.158663 16 6 0 1.280507 7.344802 3.255827 17 6 0 0.549350 8.051962 2.318906 18 6 0 0.526684 9.444774 2.298543 19 6 0 1.345515 10.136900 3.167225 20 6 0 2.114440 9.440429 4.052144 21 6 0 2.615255 7.815123 6.503890 22 6 0 2.246360 7.099553 7.624129 23 6 0 1.783823 5.497919 9.376049 24 6 0 1.659215 6.840550 9.749081 25 6 0 1.273353 7.321748 11.081137 26 6 0 1.071570 6.440564 12.146445 27 6 0 0.704767 6.915513 13.391601 28 6 0 0.535428 8.288950 13.586163 29 6 0 0.737051 9.179095 12.527179 30 6 0 1.103282 8.694027 11.286632 31 6 0 0.155966 8.783326 14.871030 32 1 0 5.010975 8.109730 0.473434 33 1 0 4.644186 5.110447 3.323692 34 1 0 1.264699 6.266246 3.222193 35 1 0 -0.175242 9.935798 1.631995 36 1 0 2.629793 8.888794 6.625505 37 1 0 1.621414 4.624663 9.985575 38 1 0 1.203611 5.376460 12.014811 39 1 0 0.550397 6.231395 14.212771 40 1 0 0.605363 10.239808 12.682284 41 1 0 1.260910 9.371710 10.461004 42 1 0 4.739396 8.538912 5.022770 43 1 0 5.050547 6.842193 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067187 0.000000 3 F 5.641444 5.428701 0.000000 4 O 2.783157 4.933495 4.219584 0.000000 5 H 2.785166 4.443824 4.554488 0.964864 0.000000 6 N 6.840542 5.189144 5.422273 4.155345 4.672535 7 N 6.496963 5.214897 3.451005 4.009650 4.629231 8 N 5.322981 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629716 4.726403 4.190860 4.239853 10 N 9.323480 14.581664 11.553479 11.685212 11.595348 11 C 7.248670 5.115623 4.649220 4.575084 5.106510 12 C 5.592794 5.283172 4.841936 3.006084 3.665723 13 C 4.268502 5.769892 2.962216 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516652 3.609682 2.356730 2.456671 2.515914 16 C 5.025203 2.342574 3.624909 2.777195 2.478152 17 C 6.312239 1.346576 4.083596 4.159888 3.808674 18 C 7.045869 2.369229 3.623120 5.046694 4.811164 19 C 6.703981 3.617523 2.370289 4.873352 4.830828 20 C 5.533272 4.063328 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853886 2.389925 2.687429 22 C 1.767370 6.652008 4.164048 2.855207 2.971541 23 C 1.682465 8.384758 6.577340 4.416874 4.349666 24 C 2.556177 8.525377 6.045845 4.883217 4.854749 25 C 3.983754 9.747548 7.049339 6.339126 6.286190 26 C 4.667258 10.814921 8.398726 7.279535 7.192897 27 C 6.042410 11.987784 9.412368 8.616457 8.521840 28 C 6.745809 12.197507 9.268767 9.106743 9.029345 29 C 6.300483 11.268424 8.069671 8.381693 8.332972 30 C 4.996057 10.016048 6.868890 7.002109 6.969833 31 C 8.168030 13.504378 10.512578 10.529585 10.444559 32 H 8.278353 5.361524 5.196857 5.586910 6.053722 33 H 5.056289 5.667665 5.461959 2.687074 3.342787 34 H 4.735092 2.552500 4.517658 2.433094 1.977435 35 H 8.033533 2.583159 4.533884 6.084123 5.785657 36 H 3.749742 6.099929 2.190598 3.367873 3.646559 37 H 2.413314 9.150688 7.641182 5.187372 5.075191 38 H 4.375171 10.844642 8.778121 7.119591 7.019241 39 H 6.725654 12.838075 10.434141 9.396030 9.285086 40 H 7.133310 11.627228 8.204783 9.012853 8.976876 41 H 4.949784 9.352063 5.932673 6.575011 6.575256 42 H 4.902218 6.217147 2.327877 3.293076 4.057600 43 H 3.936367 6.635401 3.887134 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877695 6.028359 0.000000 10 N 15.532585 14.284732 13.521743 7.583464 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441273 12 C 1.317152 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113930 14 C 4.257578 3.346014 2.455000 3.765558 11.340364 15 C 4.253080 3.182204 2.853658 4.624191 12.016700 16 C 4.132146 3.710229 3.436277 5.559808 12.870902 17 C 4.744896 4.273129 4.387957 6.599954 13.659979 18 C 5.447327 4.458818 4.869539 6.839218 13.634656 19 C 5.504069 3.999281 4.453250 6.129406 12.869573 20 C 4.924740 3.311682 3.460417 5.026439 12.078998 21 C 5.697434 4.540607 3.750053 2.372089 9.903514 22 C 6.704383 5.796600 4.850102 1.338487 8.877919 23 C 8.477797 7.952543 6.834333 2.298776 7.751058 24 C 8.858941 7.980221 7.011379 1.336340 6.839416 25 C 10.277902 9.278868 8.371223 2.431994 5.371732 26 C 11.292240 10.453016 9.461592 3.706817 4.818507 27 C 12.604950 11.666304 10.724284 4.845298 3.498961 28 C 12.989680 11.833325 11.014447 5.045175 2.586923 29 C 12.125152 10.815604 10.099418 4.204248 3.501431 30 C 10.757324 9.499569 8.751147 2.823049 4.819460 31 C 14.391432 13.180074 12.394421 6.441542 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316186 33 H 2.145784 3.226914 2.126676 6.622160 14.075212 34 H 3.980589 4.113953 3.584928 5.766845 13.099568 35 H 6.247486 5.347675 5.870929 7.760543 14.301579 36 H 6.177944 4.665934 4.142967 2.547223 9.700477 37 H 9.214767 8.859630 7.686007 3.330747 7.686270 38 H 11.155632 10.523662 9.440522 4.061909 5.615966 39 H 13.413369 12.575745 11.583480 5.805085 3.479377 40 H 12.606765 11.149199 10.543103 4.840776 3.482956 41 H 10.143398 8.742577 8.102413 2.460197 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956541 43 H 4.001487 3.235006 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558965 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470839 4.657572 4.681668 3.821366 2.387438 18 C 4.834950 5.423812 5.064631 4.347325 2.788703 19 C 4.714332 5.315848 4.402736 3.845867 2.417544 20 C 4.263239 4.456834 3.136900 2.574681 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598977 23 C 8.806242 7.219094 5.638875 4.715266 5.817293 24 C 8.978288 7.630358 5.692621 4.776313 5.735550 25 C 10.332507 9.055297 7.011589 6.142262 7.006714 26 C 11.456614 10.036566 8.126071 7.271982 8.210294 27 C 12.712932 11.355725 9.360266 8.528432 9.402731 28 C 12.953872 11.779708 9.619585 8.810674 9.554597 29 C 11.977206 10.962714 8.704464 7.910421 8.548416 30 C 10.638982 9.592506 7.365564 6.540520 7.221699 31 C 14.322547 13.186875 10.991160 10.203524 10.906542 32 H 1.077216 3.125191 4.439708 5.193975 4.714648 33 H 3.142305 1.075963 2.842588 3.314532 3.998476 34 H 4.274033 3.493365 3.788607 2.786636 2.173864 35 H 5.597838 6.364207 6.134614 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185326 2.663324 37 H 9.648174 7.950153 6.547644 5.658868 6.776460 38 H 11.446792 9.881607 8.164305 7.315448 8.345327 39 H 13.589714 12.147441 10.237223 9.412685 10.330618 40 H 12.350581 11.491308 9.156539 8.403668 8.920451 41 H 9.916890 9.034410 6.731734 5.930823 6.489222 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787868 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794260 2.387570 1.379904 0.000000 20 C 2.391907 2.716885 2.365610 1.363598 0.000000 21 C 3.542975 4.673131 4.970196 4.258665 2.983873 22 C 4.480523 5.650869 6.067885 5.468180 4.272725 23 C 6.412598 7.605940 8.200558 7.762844 6.632997 24 C 6.523805 7.609653 7.973401 7.367846 6.278669 25 C 7.825347 8.822363 9.066351 8.400017 7.389383 26 C 8.938925 9.972454 10.310352 9.714130 8.695083 27 C 10.161185 11.131947 11.379140 10.738983 9.776903 28 C 10.400115 11.269758 11.346646 10.612513 9.732250 29 C 9.466676 10.272025 10.234249 9.428486 8.590210 30 C 8.145284 9.007730 9.037801 8.250171 7.342845 31 C 11.757843 12.579565 12.595332 11.841716 11.014340 32 H 4.716272 4.828582 5.022174 4.980113 4.792478 33 H 4.038723 5.140991 6.065571 6.014229 5.067445 34 H 1.079196 2.125190 3.391288 3.871888 3.389147 35 H 3.386636 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266696 8.466021 9.139057 8.772159 7.657694 38 H 8.977755 10.079531 10.555343 10.047970 8.986073 39 H 11.037543 12.032393 12.339984 11.742626 10.769516 40 H 9.884076 10.591950 10.414430 9.544357 8.797478 41 H 7.484872 8.278998 8.195743 7.334295 6.465811 42 H 4.063483 5.010438 5.097936 4.185098 2.940279 43 H 4.396269 5.620947 6.102284 5.462809 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418345 0.000000 24 C 3.520663 2.219739 1.399049 0.000000 25 C 4.795342 3.598196 2.548384 1.467929 0.000000 26 C 6.009226 4.718658 3.011806 2.500534 1.397170 27 C 7.204153 5.972781 4.393017 3.766238 2.413827 28 C 7.396539 6.315679 5.203211 4.252524 2.784810 29 C 6.455082 5.535559 4.957460 3.746600 2.414207 30 C 5.092461 4.154865 3.785310 2.471538 1.397963 31 C 8.774654 7.728027 6.605955 5.680537 4.212844 32 H 6.495589 7.732788 9.823065 9.943980 11.274489 33 H 4.641712 5.310355 6.705433 7.293074 8.742444 34 H 3.872022 4.586404 6.223323 6.563972 7.929512 35 H 6.001625 7.057912 9.138002 8.878788 9.910498 36 H 1.080635 2.084624 4.447380 3.859282 4.914084 37 H 4.825855 3.477364 1.077254 2.228793 2.931838 38 H 6.189512 4.830575 2.704527 2.735812 2.158879 39 H 8.136257 6.858585 5.045118 4.639513 3.393916 40 H 6.934790 6.175678 5.899616 4.611858 3.394842 41 H 4.462730 3.765855 4.056701 2.659370 2.141743 42 H 2.688785 3.879956 6.077342 5.891516 7.085108 43 H 2.822327 3.551087 5.273394 5.467315 6.788720 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397448 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447025 3.708543 32 H 12.432386 13.669259 13.856634 12.833657 11.512460 33 H 9.611127 10.960843 11.502308 10.794618 9.422763 34 H 8.928043 10.205485 10.584660 9.764521 8.423500 35 H 11.150106 12.173122 12.087982 10.959467 9.817772 36 H 6.237201 7.306137 7.293624 6.204556 4.908592 37 H 2.875619 4.205860 5.250772 5.290057 4.303596 38 H 1.080314 2.124402 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282678 9.431384 9.542931 8.529054 7.244402 43 H 7.790574 9.043822 9.407599 8.602488 7.276807 31 32 33 34 35 31 C 0.000000 32 H 15.209064 0.000000 33 H 12.921887 4.153819 0.000000 34 H 11.969143 4.998870 3.573109 0.000000 35 H 13.293229 5.619042 7.026574 4.250620 0.000000 36 H 8.609276 6.642661 5.407000 4.508189 5.822335 37 H 6.581010 10.682492 7.331699 6.968886 10.060737 38 H 4.567525 12.456732 9.351142 8.837736 11.423295 39 H 2.664813 14.566890 11.687073 11.013821 13.134881 40 H 2.667191 13.153048 11.410770 10.281888 11.081997 41 H 4.584259 10.742771 8.974750 7.876820 8.962819 42 H 10.865348 4.577599 3.827571 4.525551 6.132073 43 H 10.783304 5.145952 2.780428 4.435671 7.179002 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589014 2.203987 0.000000 39 H 8.303751 4.647350 2.447168 0.000000 40 H 6.527490 6.311454 4.945258 4.291012 0.000000 41 H 4.100988 4.784397 4.287146 4.943902 2.473342 42 H 2.672378 7.047878 8.449350 10.359946 8.868564 43 H 3.377195 6.095168 7.739764 9.860201 9.135372 41 42 43 41 H 0.000000 42 H 6.509056 0.000000 43 H 6.764840 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): 0.3355180 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064283864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712222860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000092 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1967. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2140 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1967. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 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 -0.000000656 -0.000000127 -0.000000239 2 9 -0.000001815 0.000001765 0.000000686 3 9 0.000000504 0.000000119 0.000000297 4 8 -0.000001235 0.000000049 -0.000000441 5 1 -0.000001338 0.000000400 -0.000000185 6 7 -0.000002306 -0.000000128 -0.000001161 7 7 -0.000001043 -0.000000415 -0.000000739 8 7 -0.000001337 -0.000000464 -0.000000926 9 7 0.000000639 -0.000000223 0.000000024 10 7 0.000003514 -0.000000554 0.000000948 11 6 -0.000001768 -0.000000141 -0.000000948 12 6 -0.000001773 -0.000000309 -0.000000893 13 6 -0.000000775 -0.000000595 -0.000000681 14 6 -0.000000800 0.000000192 -0.000000385 15 6 -0.000000561 0.000000030 0.000000231 16 6 -0.000001213 0.000001045 0.000000211 17 6 -0.000001262 0.000001506 0.000000683 18 6 -0.000000841 0.000001081 0.000000769 19 6 -0.000000357 0.000001382 0.000000470 20 6 -0.000000266 0.000000170 0.000000296 21 6 -0.000000040 -0.000000149 -0.000000105 22 6 0.000000042 -0.000000166 -0.000000042 23 6 0.000000060 -0.000000310 -0.000000400 24 6 0.000000622 -0.000000170 0.000000037 25 6 0.000001213 -0.000000286 0.000000241 26 6 0.000001212 -0.000000422 0.000000129 27 6 0.000001762 -0.000000433 0.000000389 28 6 0.000002425 -0.000000500 0.000000604 29 6 0.000002428 -0.000000302 0.000000745 30 6 0.000001867 -0.000000321 0.000000462 31 6 0.000002954 -0.000000443 0.000000906 32 1 -0.000001849 -0.000000079 -0.000000849 33 1 -0.000002099 -0.000000395 -0.000001177 34 1 -0.000001699 0.000000960 0.000000101 35 1 -0.000000752 0.000001735 0.000001142 36 1 0.000000392 -0.000000146 0.000000073 37 1 -0.000000154 -0.000000281 -0.000000311 38 1 0.000000732 -0.000000441 -0.000000043 39 1 0.000001783 -0.000000532 0.000000289 40 1 0.000002886 -0.000000306 0.000000925 41 1 0.000001846 -0.000000209 0.000000587 42 1 -0.000000208 -0.000000692 -0.000000677 43 1 -0.000000734 -0.000000894 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000062 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= 1.26D-10 DEPred=-2.18D-11 R=-5.78D+00 Trust test=-5.78D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00121 0.00357 0.00520 0.00619 0.01000 Eigenvalues --- 0.01179 0.01246 0.01508 0.01629 0.01845 Eigenvalues --- 0.01872 0.01901 0.02022 0.02089 0.02114 Eigenvalues --- 0.02127 0.02139 0.02180 0.02186 0.02196 Eigenvalues --- 0.02232 0.02242 0.02255 0.02268 0.02293 Eigenvalues --- 0.02375 0.02474 0.02484 0.02508 0.02594 Eigenvalues --- 0.02695 0.03585 0.04679 0.05318 0.05547 Eigenvalues --- 0.05912 0.06015 0.06442 0.07350 0.07458 Eigenvalues --- 0.07921 0.08236 0.09236 0.12129 0.12894 Eigenvalues --- 0.14845 0.15479 0.15781 0.15926 0.15991 Eigenvalues --- 0.16005 0.16012 0.16019 0.16042 0.16124 Eigenvalues --- 0.16175 0.16712 0.19954 0.21957 0.22079 Eigenvalues --- 0.22783 0.22995 0.23277 0.23680 0.23770 Eigenvalues --- 0.24009 0.24332 0.24770 0.24871 0.24989 Eigenvalues --- 0.25169 0.25595 0.25848 0.26353 0.26839 Eigenvalues --- 0.28568 0.30039 0.33310 0.33777 0.34814 Eigenvalues --- 0.34901 0.35444 0.35509 0.35806 0.35870 Eigenvalues --- 0.35896 0.35935 0.35961 0.36125 0.36350 Eigenvalues --- 0.36454 0.36494 0.36881 0.38013 0.40762 Eigenvalues --- 0.41339 0.41621 0.42221 0.42720 0.42984 Eigenvalues --- 0.43943 0.45144 0.45687 0.46246 0.46586 Eigenvalues --- 0.46722 0.47221 0.47617 0.47791 0.49974 Eigenvalues --- 0.50747 0.52300 0.52538 0.52891 0.53405 Eigenvalues --- 0.53662 0.54907 0.55140 0.56969 0.57128 Eigenvalues --- 0.60845 0.66249 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.98385188D-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: 0.36885 0.63115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 0.00000 -0.00000 3.33985 R2 3.17940 -0.00000 -0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 0.00000 2.59307 R5 1.82333 0.00000 -0.00000 0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 -0.00000 0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 -0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 -0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94602 R22 2.77891 -0.00000 -0.00000 0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 -0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 -0.00000 0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R31 2.60690 -0.00000 -0.00000 0.00000 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0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.445804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234380 5.337686 7.762971 2 9 0 -0.207796 7.359457 1.446855 3 9 0 3.021750 10.099790 4.842647 4 8 0 2.777990 5.894570 5.090832 5 1 0 1.833353 5.707145 5.031705 6 7 0 4.858084 6.236909 1.509922 7 7 0 4.811948 8.239434 2.552738 8 7 0 4.709558 7.232484 3.448186 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913788 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726639 6.050754 2.807212 13 6 0 4.458339 7.509248 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280507 7.344786 3.255830 17 6 0 0.549342 8.051939 2.318909 18 6 0 0.526662 9.444750 2.298544 19 6 0 1.345489 10.136886 3.167224 20 6 0 2.114423 9.440422 4.052142 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246366 7.099553 7.624130 23 6 0 1.783840 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071503 6.440559 12.146427 27 6 0 0.704698 6.915509 13.391583 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737120 9.179102 12.527195 30 6 0 1.103352 8.694032 11.286649 31 6 0 0.155964 8.783329 14.871028 32 1 0 5.010965 8.109746 0.473431 33 1 0 4.644207 5.110462 3.323693 34 1 0 1.264708 6.266230 3.222198 35 1 0 -0.175269 9.935767 1.631997 36 1 0 2.629784 8.888796 6.625503 37 1 0 1.621442 4.624661 9.985578 38 1 0 1.203486 5.376449 12.014781 39 1 0 0.550273 6.231387 14.212739 40 1 0 0.605485 10.239820 12.682312 41 1 0 1.261033 9.371720 10.461034 42 1 0 4.739389 8.538929 5.022767 43 1 0 5.050554 6.842213 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443824 4.554488 0.964864 0.000000 6 N 6.840544 5.189146 5.422271 4.155346 4.672536 7 N 6.496964 5.214899 3.451003 4.009650 4.629232 8 N 5.322982 5.310539 3.607584 2.866924 3.620324 9 N 2.596878 7.629714 4.726402 4.190859 4.239853 10 N 9.323482 14.581660 11.553475 11.685212 11.595348 11 C 7.248672 5.115624 4.649218 4.575085 5.106511 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268502 5.769893 2.962215 2.344128 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609682 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083596 4.159888 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873352 4.830828 20 C 5.533270 4.063328 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687429 22 C 1.767370 6.652007 4.164048 2.855207 2.971540 23 C 1.682465 8.384753 6.577340 4.416873 4.349664 24 C 2.556178 8.525373 6.045845 4.883217 4.854748 25 C 3.983754 9.747544 7.049337 6.339126 6.286189 26 C 4.667258 10.814889 8.398729 7.279535 7.192885 27 C 6.042411 11.987755 9.412369 8.616457 8.521830 28 C 6.745811 12.197504 9.268764 9.106743 9.029345 29 C 6.300484 11.268447 8.069664 8.381694 8.332982 30 C 4.996058 10.016074 6.868884 7.002110 6.969844 31 C 8.168032 13.504375 10.512574 10.529585 10.444559 32 H 8.278354 5.361526 5.196855 5.586911 6.053723 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735091 2.552499 4.517658 2.433095 1.977435 35 H 8.033530 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190598 3.367873 3.646560 37 H 2.413313 9.150684 7.641181 5.187371 5.075189 38 H 4.375172 10.844588 8.778128 7.119591 7.019220 39 H 6.725655 12.838030 10.434144 9.396029 9.285070 40 H 7.133311 11.627270 8.204772 9.012854 8.976892 41 H 4.949785 9.352116 5.932662 6.575012 6.575277 42 H 4.902218 6.217149 2.327877 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132147 3.710230 3.436278 5.559806 12.870900 17 C 4.744897 4.273130 4.387958 6.599952 13.659975 18 C 5.447328 4.458820 4.869540 6.839215 13.634650 19 C 5.504070 3.999282 4.453251 6.129404 12.869567 20 C 4.924739 3.311681 3.460416 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877919 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461606 3.706818 4.818507 27 C 12.604958 11.666313 10.724296 4.845298 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501431 30 C 10.757316 9.499555 8.751134 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113955 3.584929 5.766844 13.099566 35 H 6.247487 5.347677 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155650 10.523685 9.440548 4.061913 5.615965 39 H 13.413382 12.575761 11.583499 5.805087 3.479377 40 H 12.606751 11.149177 10.543081 4.840773 3.482956 41 H 10.143382 8.742552 8.102387 2.460193 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714333 5.315849 4.402738 3.845867 2.417544 20 C 4.263238 4.456834 3.136900 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817291 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055299 7.011590 6.142262 7.006712 26 C 11.456624 10.036579 8.126088 7.271985 8.210284 27 C 12.712940 11.355736 9.360280 8.528433 9.402722 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977196 10.962705 8.704449 7.910418 8.548422 30 C 10.638972 9.592496 7.365547 6.540517 7.221706 31 C 14.322545 13.186876 10.991159 10.203524 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274035 3.493367 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663324 37 H 9.648174 7.950153 6.547643 5.658867 6.776459 38 H 11.446811 9.881630 8.164336 7.315454 8.345312 39 H 13.589727 12.147458 10.237245 9.412688 10.330605 40 H 12.350564 11.491292 9.156512 8.403663 8.920462 41 H 9.916872 9.034391 6.731701 5.930817 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480522 5.650868 6.067883 5.468179 4.272725 23 C 6.412595 7.605936 8.200554 7.762841 6.632995 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400013 7.389380 26 C 8.938906 9.972428 10.310326 9.714113 8.695074 27 C 10.161168 11.131924 11.379116 10.738967 9.776895 28 C 10.400113 11.269754 11.346641 10.612507 9.732247 29 C 9.466689 10.272042 10.234264 9.428495 8.590213 30 C 8.145299 9.007750 9.037819 8.250182 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014337 32 H 4.716272 4.828583 5.022176 4.980113 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871888 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266694 8.466017 9.139053 8.772156 7.657692 38 H 8.977723 10.079488 10.555302 10.047944 8.986061 39 H 11.037517 12.032357 12.339947 11.742602 10.769503 40 H 9.884101 10.591982 10.414460 9.544375 8.797486 41 H 7.484905 8.279041 8.195783 7.334321 6.465824 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705435 7.293077 8.742446 34 H 3.872022 4.586403 6.223320 6.563970 7.929510 35 H 6.001624 7.057910 9.137997 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077343 5.891517 7.085108 43 H 2.822327 3.551088 5.273396 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397448 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447025 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611140 10.960855 11.502310 10.794610 9.422754 34 H 8.928023 10.205468 10.584659 9.764535 8.423516 35 H 11.150075 12.173092 12.087975 10.959486 9.817794 36 H 6.237204 7.306139 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282698 9.431400 9.542929 8.529034 7.244379 43 H 7.790599 9.043844 9.407600 8.602467 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998871 3.573111 0.000000 35 H 13.293222 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968883 10.060733 38 H 4.567524 12.456748 9.351167 8.837702 11.423245 39 H 2.664813 14.566901 11.687091 11.013793 13.134836 40 H 2.667191 13.153032 11.410755 10.281914 11.082034 41 H 4.584259 10.742755 8.974732 7.876854 8.962868 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203982 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100974 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449387 10.359972 8.868529 43 H 3.377195 6.095168 7.739811 9.860235 9.135337 41 42 43 41 H 0.000000 42 H 6.509012 0.000000 43 H 6.764794 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064829799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712768803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000057 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3317 2654. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.23D-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 -0.000000602 -0.000000141 -0.000000364 2 9 -0.000001830 0.000001782 0.000000716 3 9 0.000000386 0.000000060 0.000000191 4 8 -0.000001252 0.000000080 -0.000000458 5 1 -0.000001318 0.000000415 -0.000000197 6 7 -0.000002249 -0.000000199 -0.000001080 7 7 -0.000001139 -0.000000351 -0.000000723 8 7 -0.000001233 -0.000000429 -0.000000880 9 7 0.000000658 -0.000000223 0.000000035 10 7 0.000003486 -0.000000532 0.000000993 11 6 -0.000001750 -0.000000184 -0.000000867 12 6 -0.000001904 -0.000000326 -0.000001047 13 6 -0.000000696 -0.000000569 -0.000000745 14 6 -0.000000681 -0.000000002 -0.000000280 15 6 -0.000000692 0.000000354 0.000000120 16 6 -0.000001244 0.000000966 0.000000249 17 6 -0.000001262 0.000001368 0.000000621 18 6 -0.000000794 0.000001246 0.000000775 19 6 -0.000000246 0.000001152 0.000000608 20 6 -0.000000221 0.000000309 0.000000310 21 6 -0.000000062 -0.000000133 -0.000000060 22 6 0.000000044 -0.000000108 -0.000000121 23 6 -0.000000017 -0.000000281 -0.000000246 24 6 0.000000628 -0.000000207 -0.000000004 25 6 0.000001220 -0.000000312 0.000000263 26 6 0.000001213 -0.000000418 0.000000209 27 6 0.000001792 -0.000000387 0.000000378 28 6 0.000002389 -0.000000426 0.000000662 29 6 0.000002395 -0.000000383 0.000000767 30 6 0.000001817 -0.000000248 0.000000526 31 6 0.000003036 -0.000000527 0.000000723 32 1 -0.000001849 -0.000000079 -0.000000830 33 1 -0.000002101 -0.000000392 -0.000001188 34 1 -0.000001688 0.000000949 0.000000076 35 1 -0.000000766 0.000001751 0.000001122 36 1 0.000000415 -0.000000172 0.000000054 37 1 -0.000000170 -0.000000289 -0.000000288 38 1 0.000000768 -0.000000448 -0.000000052 39 1 0.000001803 -0.000000529 0.000000280 40 1 0.000002873 -0.000000326 0.000000909 41 1 0.000001827 -0.000000218 0.000000567 42 1 -0.000000228 -0.000000710 -0.000000674 43 1 -0.000000755 -0.000000882 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000025 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= -9.09D-11 DEPred=-3.45D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00103 0.00356 0.00543 0.00632 0.01027 Eigenvalues --- 0.01193 0.01243 0.01502 0.01634 0.01846 Eigenvalues --- 0.01876 0.01904 0.02025 0.02097 0.02114 Eigenvalues --- 0.02128 0.02144 0.02182 0.02189 0.02200 Eigenvalues --- 0.02232 0.02241 0.02255 0.02268 0.02295 Eigenvalues --- 0.02374 0.02475 0.02484 0.02508 0.02599 Eigenvalues --- 0.02693 0.03595 0.04707 0.05336 0.05534 Eigenvalues --- 0.05914 0.06077 0.06488 0.07294 0.07479 Eigenvalues --- 0.07912 0.08235 0.09252 0.12205 0.12881 Eigenvalues --- 0.14669 0.15463 0.15855 0.15940 0.15992 Eigenvalues --- 0.16006 0.16010 0.16019 0.16046 0.16139 Eigenvalues --- 0.16186 0.16691 0.20003 0.21928 0.22052 Eigenvalues --- 0.22825 0.22995 0.23329 0.23683 0.23770 Eigenvalues --- 0.24011 0.24328 0.24776 0.24883 0.24993 Eigenvalues --- 0.25154 0.25594 0.25853 0.26353 0.26870 Eigenvalues --- 0.28563 0.30046 0.33250 0.33811 0.34867 Eigenvalues --- 0.34917 0.35454 0.35523 0.35807 0.35873 Eigenvalues --- 0.35903 0.35938 0.35961 0.36116 0.36347 Eigenvalues --- 0.36456 0.36493 0.36895 0.38285 0.40771 Eigenvalues --- 0.41452 0.41627 0.42209 0.42702 0.42983 Eigenvalues --- 0.44064 0.45132 0.45621 0.46240 0.46582 Eigenvalues --- 0.46734 0.47215 0.47616 0.47804 0.49978 Eigenvalues --- 0.50716 0.52322 0.52561 0.52950 0.53442 Eigenvalues --- 0.53709 0.54873 0.55070 0.56958 0.57133 Eigenvalues --- 0.60910 0.66672 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.10183203D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03050412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30058 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 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0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00001 -0.00001 -3.08055 D80 0.06187 -0.00000 0.00000 -0.00001 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D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.213332D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234383 5.337686 7.762972 2 9 0 -0.207797 7.359451 1.446858 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777994 5.894571 5.090833 5 1 0 1.833358 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239437 2.552736 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158664 16 6 0 1.280508 7.344783 3.255831 17 6 0 0.549340 8.051934 2.318911 18 6 0 0.526658 9.444745 2.298546 19 6 0 1.345484 10.136883 3.167225 20 6 0 2.114419 9.440420 4.052143 21 6 0 2.615257 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783843 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071489 6.440558 12.146424 27 6 0 0.704684 6.915508 13.391580 28 6 0 0.535426 8.288953 13.586161 29 6 0 0.737133 9.179103 12.527198 30 6 0 1.103365 8.694034 11.286652 31 6 0 0.155963 8.783330 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644212 5.110465 3.323693 34 1 0 1.264710 6.266227 3.222199 35 1 0 -0.175275 9.935761 1.631999 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621447 4.624661 9.985579 38 1 0 1.203461 5.376447 12.014774 39 1 0 0.550248 6.231386 14.212733 40 1 0 0.605508 10.239822 12.682317 41 1 0 1.261057 9.371722 10.461039 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050556 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323482 14.581658 11.553474 11.685212 11.595348 11 C 7.248672 5.115624 4.649218 4.575084 5.106510 12 C 5.592797 5.283174 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083595 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971540 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747542 7.049336 6.339125 6.286189 26 C 4.667259 10.814881 8.398729 7.279534 7.192883 27 C 6.042411 11.987748 9.412368 8.616456 8.521828 28 C 6.745811 12.197501 9.268762 9.106743 9.029345 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504372 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056293 5.667667 5.461958 2.687076 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844576 8.778129 7.119590 7.019216 39 H 6.725655 12.838019 10.434144 9.396028 9.285067 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932659 6.575013 6.575282 42 H 4.902219 6.217149 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624189 12.016696 16 C 4.132146 3.710230 3.436277 5.559805 12.870898 17 C 4.744897 4.273130 4.387958 6.599951 13.659973 18 C 5.447328 4.458820 4.869540 6.839214 13.634647 19 C 5.504071 3.999282 4.453252 6.129403 12.869565 20 C 4.924739 3.311681 3.460417 5.026436 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292252 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757314 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584929 5.766843 13.099565 35 H 6.247487 5.347677 5.870930 7.760538 14.301569 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155653 10.523689 9.440553 4.061914 5.615965 39 H 13.413385 12.575765 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543077 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598975 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126092 7.271985 8.210281 27 C 12.712942 11.355738 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704446 7.910418 8.548422 30 C 10.638970 9.592494 7.365544 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906538 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446814 9.881635 8.164343 7.315455 8.345308 39 H 13.589729 12.147461 10.237250 9.412688 10.330601 40 H 12.350561 11.491289 9.156508 8.403662 8.920463 41 H 9.916868 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650866 6.067882 5.468178 4.272724 23 C 6.412593 7.605933 8.200551 7.762839 6.632994 24 C 6.523801 7.609647 7.973395 7.367841 6.278666 25 C 7.825343 8.822357 9.066343 8.400011 7.389379 26 C 8.938901 9.972421 10.310320 9.714109 8.695071 27 C 10.161164 11.131918 11.379110 10.738962 9.776892 28 C 10.400112 11.269751 11.346638 10.612505 9.732245 29 C 9.466691 10.272045 10.234266 9.428495 8.590213 30 C 8.145302 9.007753 9.037821 8.250183 7.342850 31 C 11.757840 12.579559 12.595323 11.841708 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140993 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977715 10.079478 10.555293 10.047938 8.986057 39 H 11.037510 12.032348 12.339939 11.742596 10.769500 40 H 9.884105 10.591988 10.414465 9.544378 8.797487 41 H 7.484911 8.279048 8.195790 7.334325 6.465826 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310357 6.705436 7.293077 8.742447 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137994 8.878781 9.910490 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512448 33 H 9.611143 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205464 10.584658 9.764537 8.423519 35 H 11.150067 12.173085 12.087972 10.959488 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431404 9.542930 8.529031 7.244376 43 H 7.790605 9.043849 9.407601 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969140 4.998870 3.573111 0.000000 35 H 13.293219 5.619044 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060730 38 H 4.567524 12.456750 9.351171 8.837694 11.423234 39 H 2.664813 14.566903 11.687095 11.013787 13.134826 40 H 2.667191 13.153029 11.410753 10.281918 11.082040 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449395 10.359978 8.868524 43 H 3.377195 6.095170 7.739821 9.860243 9.135331 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764786 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065581334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713520331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000011 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3406. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3107 2953. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3406. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 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 -0.000000599 -0.000000172 -0.000000389 2 9 -0.000001834 0.000001783 0.000000716 3 9 0.000000265 -0.000000041 0.000000084 4 8 -0.000001230 0.000000026 -0.000000475 5 1 -0.000001331 0.000000434 -0.000000192 6 7 -0.000002234 -0.000000185 -0.000001064 7 7 -0.000001143 -0.000000323 -0.000000750 8 7 -0.000001231 -0.000000438 -0.000000855 9 7 0.000000635 -0.000000215 0.000000122 10 7 0.000003487 -0.000000529 0.000000998 11 6 -0.000001754 -0.000000191 -0.000000875 12 6 -0.000001920 -0.000000354 -0.000001079 13 6 -0.000000683 -0.000000553 -0.000000750 14 6 -0.000000662 -0.000000051 -0.000000270 15 6 -0.000000679 0.000000538 0.000000113 16 6 -0.000001273 0.000000881 0.000000241 17 6 -0.000001316 0.000001324 0.000000547 18 6 -0.000000746 0.000001415 0.000000813 19 6 -0.000000172 0.000000868 0.000000713 20 6 -0.000000149 0.000000545 0.000000322 21 6 -0.000000043 -0.000000105 -0.000000120 22 6 0.000000037 -0.000000143 -0.000000096 23 6 -0.000000031 -0.000000216 -0.000000187 24 6 0.000000610 -0.000000267 0.000000051 25 6 0.000001229 -0.000000325 0.000000231 26 6 0.000001232 -0.000000405 0.000000142 27 6 0.000001815 -0.000000509 0.000000344 28 6 0.000002398 -0.000000420 0.000000631 29 6 0.000002412 -0.000000319 0.000000670 30 6 0.000001825 -0.000000301 0.000000505 31 6 0.000002987 -0.000000472 0.000000868 32 1 -0.000001849 -0.000000082 -0.000000821 33 1 -0.000002104 -0.000000393 -0.000001183 34 1 -0.000001688 0.000000920 0.000000075 35 1 -0.000000777 0.000001748 0.000001114 36 1 0.000000414 -0.000000131 0.000000056 37 1 -0.000000168 -0.000000266 -0.000000305 38 1 0.000000774 -0.000000431 -0.000000043 39 1 0.000001803 -0.000000538 0.000000308 40 1 0.000002861 -0.000000306 0.000000920 41 1 0.000001817 -0.000000216 0.000000574 42 1 -0.000000238 -0.000000696 -0.000000668 43 1 -0.000000752 -0.000000890 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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 0.000000014 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 106 Trust test= 0.00D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00098 0.00337 0.00543 0.00625 0.01026 Eigenvalues --- 0.01193 0.01245 0.01506 0.01635 0.01845 Eigenvalues --- 0.01876 0.01907 0.02028 0.02095 0.02115 Eigenvalues --- 0.02129 0.02142 0.02182 0.02190 0.02202 Eigenvalues --- 0.02232 0.02241 0.02255 0.02269 0.02295 Eigenvalues --- 0.02372 0.02475 0.02484 0.02509 0.02589 Eigenvalues --- 0.02697 0.03589 0.04704 0.05337 0.05538 Eigenvalues --- 0.05922 0.06068 0.06492 0.07294 0.07462 Eigenvalues --- 0.07910 0.08252 0.09250 0.12192 0.12880 Eigenvalues --- 0.14717 0.15461 0.15863 0.15942 0.15993 Eigenvalues --- 0.16005 0.16010 0.16019 0.16048 0.16138 Eigenvalues --- 0.16184 0.16701 0.20059 0.21925 0.22050 Eigenvalues --- 0.22837 0.22998 0.23358 0.23684 0.23778 Eigenvalues --- 0.24008 0.24334 0.24785 0.24888 0.24992 Eigenvalues --- 0.25164 0.25600 0.25856 0.26367 0.26878 Eigenvalues --- 0.28555 0.30051 0.33271 0.33723 0.34852 Eigenvalues --- 0.34904 0.35452 0.35542 0.35810 0.35873 Eigenvalues --- 0.35903 0.35938 0.35962 0.36122 0.36350 Eigenvalues --- 0.36455 0.36489 0.36905 0.38275 0.40770 Eigenvalues --- 0.41450 0.41685 0.42195 0.42690 0.42983 Eigenvalues --- 0.43998 0.45145 0.45626 0.46231 0.46583 Eigenvalues --- 0.46712 0.47212 0.47611 0.47802 0.49977 Eigenvalues --- 0.50688 0.52347 0.52540 0.52939 0.53429 Eigenvalues --- 0.53746 0.54818 0.54971 0.56955 0.57143 Eigenvalues --- 0.60922 0.66751 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.90422076D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.76441919D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83832 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08212 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-3.10126 D64 0.09438 0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08055 0.00000 0.00000 0.00002 0.00002 -3.08053 D80 0.06186 0.00000 0.00000 0.00002 0.00002 0.06188 D81 0.07224 0.00000 0.00000 0.00002 0.00002 0.07226 D82 -3.06854 0.00000 0.00000 0.00002 0.00002 -3.06851 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.296386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234376 5.337686 7.762970 2 9 0 -0.207795 7.359463 1.446854 3 9 0 3.021754 10.099790 4.842648 4 8 0 2.777987 5.894570 5.090832 5 1 0 1.833350 5.707147 5.031703 6 7 0 4.858082 6.236906 1.509923 7 7 0 4.811950 8.239431 2.552738 8 7 0 4.709558 7.232482 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152251 9.184175 15.913788 11 6 0 4.902507 7.589912 1.410665 12 6 0 4.726637 6.050751 2.807212 13 6 0 4.458338 7.509246 4.837491 14 6 0 2.967649 7.287503 5.177276 15 6 0 2.070907 8.054739 4.158663 16 6 0 1.280508 7.344789 3.255829 17 6 0 0.549344 8.051943 2.318908 18 6 0 0.526666 9.444754 2.298544 19 6 0 1.345494 10.136889 3.167224 20 6 0 2.114425 9.440423 4.052143 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783837 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071514 6.440559 12.146430 27 6 0 0.704710 6.915510 13.391586 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737108 9.179101 12.527192 30 6 0 1.103340 8.694032 11.286646 31 6 0 0.155964 8.783328 14.871028 32 1 0 5.010967 8.109743 0.473432 33 1 0 4.644204 5.110459 3.323693 34 1 0 1.264706 6.266233 3.222197 35 1 0 -0.175264 9.935772 1.631996 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621438 4.624661 9.985578 38 1 0 1.203507 5.376451 12.014786 39 1 0 0.550294 6.231389 14.212745 40 1 0 0.605464 10.239817 12.682307 41 1 0 1.261012 9.371718 10.461029 42 1 0 4.739390 8.538926 5.022768 43 1 0 5.050552 6.842210 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443824 4.554488 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629232 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629715 4.726402 4.190859 4.239853 10 N 9.323481 14.581661 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575085 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268502 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609682 2.356730 2.456670 2.515914 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083596 4.159888 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873353 4.830828 20 C 5.533271 4.063328 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853886 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384754 6.577339 4.416873 4.349665 24 C 2.556178 8.525374 6.045844 4.883217 4.854749 25 C 3.983754 9.747545 7.049337 6.339125 6.286190 26 C 4.667258 10.814895 8.398728 7.279535 7.192887 27 C 6.042411 11.987760 9.412368 8.616456 8.521832 28 C 6.745810 12.197505 9.268764 9.106743 9.029346 29 C 6.300484 11.268444 8.069665 8.381693 8.332981 30 C 4.996057 10.016070 6.868884 7.002109 6.969842 31 C 8.168031 13.504376 10.512574 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053723 33 H 5.056291 5.667666 5.461958 2.687075 3.342788 34 H 4.735091 2.552499 4.517658 2.433095 1.977435 35 H 8.033530 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150685 7.641180 5.187371 5.075190 38 H 4.375172 10.844597 8.778126 7.119591 7.019224 39 H 6.725654 12.838038 10.434143 9.396029 9.285073 40 H 7.133311 11.627263 8.204774 9.012854 8.976890 41 H 4.949785 9.352107 5.932663 6.575012 6.575274 42 H 4.902218 6.217148 2.327877 3.293076 4.057600 43 H 3.936368 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877695 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132146 3.710230 3.436277 5.559807 12.870900 17 C 4.744897 4.273130 4.387958 6.599953 13.659976 18 C 5.447328 4.458820 4.869539 6.839216 13.634651 19 C 5.504071 3.999282 4.453252 6.129404 12.869568 20 C 4.924739 3.311681 3.460416 5.026438 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858942 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292248 10.453025 9.461603 3.706818 4.818507 27 C 12.604957 11.666311 10.724293 4.845298 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125146 10.815593 10.099407 4.204246 3.501431 30 C 10.757317 9.499557 8.751136 2.823046 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980590 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301574 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686274 38 H 11.155646 10.523680 9.440543 4.061912 5.615965 39 H 13.413380 12.575758 11.583495 5.805086 3.479377 40 H 12.606754 11.149181 10.543085 4.840774 3.482956 41 H 10.143385 8.742556 8.102392 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072297 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714333 5.315849 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638875 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776313 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456622 10.036576 8.126085 7.271984 8.210286 27 C 12.712938 11.355733 9.360277 8.528433 9.402724 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977198 10.962706 8.704451 7.910419 8.548421 30 C 10.638974 9.592497 7.365550 6.540518 7.221705 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663324 37 H 9.648174 7.950153 6.547643 5.658867 6.776459 38 H 11.446807 9.881626 8.164330 7.315453 8.345314 39 H 13.589724 12.147454 10.237241 9.412687 10.330607 40 H 12.350567 11.491294 9.156517 8.403664 8.920460 41 H 9.916875 9.034394 6.731706 5.930818 6.489236 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468179 4.272725 23 C 6.412596 7.605936 8.200554 7.762842 6.632995 24 C 6.523803 7.609650 7.973398 7.367843 6.278667 25 C 7.825345 8.822360 9.066347 8.400014 7.389380 26 C 8.938909 9.972432 10.310330 9.714116 8.695075 27 C 10.161171 11.131928 11.379120 10.738969 9.776896 28 C 10.400114 11.269755 11.346642 10.612508 9.732248 29 C 9.466687 10.272040 10.234262 9.428494 8.590213 30 C 8.145297 9.007747 9.037816 8.250181 7.342849 31 C 11.757842 12.579562 12.595327 11.841711 11.014337 32 H 4.716272 4.828583 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266694 8.466018 9.139054 8.772157 7.657692 38 H 8.977728 10.079495 10.555309 10.047948 8.986062 39 H 11.037521 12.032363 12.339954 11.742606 10.769505 40 H 9.884097 10.591977 10.414455 9.544372 8.797485 41 H 7.484900 8.279034 8.195777 7.334317 6.465822 42 H 4.063484 5.010439 5.097937 4.185099 2.940280 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705434 7.293076 8.742445 34 H 3.872023 4.586403 6.223321 6.563971 7.929510 35 H 6.001625 7.057910 9.137998 8.878784 9.910494 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704526 2.735813 2.158879 39 H 8.136260 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899619 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891517 7.085108 43 H 2.822327 3.551087 5.273395 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856633 12.833649 11.512452 33 H 9.611137 10.960852 11.502309 10.794611 9.422755 34 H 8.928027 10.205471 10.584660 9.764533 8.423514 35 H 11.150080 12.173098 12.087977 10.959483 9.817790 36 H 6.237203 7.306138 7.293622 6.204550 4.908586 37 H 2.875619 4.205861 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282694 9.431397 9.542930 8.529037 7.244383 43 H 7.790594 9.043840 9.407599 8.602471 7.276788 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998871 3.573110 0.000000 35 H 13.293224 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508190 5.822334 37 H 6.581014 10.682492 7.331699 6.968884 10.060734 38 H 4.567524 12.456745 9.351162 8.837708 11.423254 39 H 2.664813 14.566899 11.687088 11.013798 13.134844 40 H 2.667191 13.153035 11.410758 10.281910 11.082028 41 H 4.584259 10.742757 8.974735 7.876849 8.962860 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780428 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589021 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527481 6.311460 4.945258 4.291012 0.000000 41 H 4.100977 4.784403 4.287147 4.943902 2.473342 42 H 2.672377 7.047877 8.449380 10.359967 8.868535 43 H 3.377195 6.095168 7.739802 9.860229 9.135343 41 42 43 41 H 0.000000 42 H 6.509020 0.000000 43 H 6.764802 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): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064949759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712888759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2695 2468. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.29D-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 -0.000000601 -0.000000161 -0.000000370 2 9 -0.000001820 0.000001792 0.000000724 3 9 0.000000360 0.000000031 0.000000160 4 8 -0.000001240 0.000000057 -0.000000455 5 1 -0.000001329 0.000000419 -0.000000192 6 7 -0.000002258 -0.000000182 -0.000001084 7 7 -0.000001125 -0.000000353 -0.000000735 8 7 -0.000001252 -0.000000439 -0.000000876 9 7 0.000000640 -0.000000193 0.000000071 10 7 0.000003493 -0.000000537 0.000000977 11 6 -0.000001753 -0.000000180 -0.000000883 12 6 -0.000001882 -0.000000331 -0.000001034 13 6 -0.000000702 -0.000000568 -0.000000742 14 6 -0.000000686 0.000000015 -0.000000332 15 6 -0.000000709 0.000000371 0.000000095 16 6 -0.000001247 0.000000982 0.000000239 17 6 -0.000001253 0.000001386 0.000000634 18 6 -0.000000765 0.000001284 0.000000811 19 6 -0.000000248 0.000001000 0.000000608 20 6 -0.000000221 0.000000387 0.000000318 21 6 -0.000000038 -0.000000119 -0.000000119 22 6 0.000000032 -0.000000146 -0.000000083 23 6 -0.000000014 -0.000000271 -0.000000238 24 6 0.000000620 -0.000000236 0.000000036 25 6 0.000001224 -0.000000310 0.000000245 26 6 0.000001212 -0.000000415 0.000000182 27 6 0.000001791 -0.000000436 0.000000365 28 6 0.000002403 -0.000000439 0.000000622 29 6 0.000002410 -0.000000350 0.000000732 30 6 0.000001830 -0.000000272 0.000000515 31 6 0.000002999 -0.000000487 0.000000831 32 1 -0.000001850 -0.000000081 -0.000000830 33 1 -0.000002100 -0.000000391 -0.000001185 34 1 -0.000001688 0.000000947 0.000000079 35 1 -0.000000765 0.000001745 0.000001127 36 1 0.000000410 -0.000000136 0.000000061 37 1 -0.000000167 -0.000000288 -0.000000295 38 1 0.000000759 -0.000000445 -0.000000048 39 1 0.000001794 -0.000000533 0.000000292 40 1 0.000002876 -0.000000314 0.000000918 41 1 0.000001833 -0.000000212 0.000000570 42 1 -0.000000226 -0.000000701 -0.000000672 43 1 -0.000000748 -0.000000890 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003493 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 Search for a local minimum. Step number 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= -6.37D-12 DEPred=-1.30D-12 R= 4.91D+00 Trust test= 4.91D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00110 0.00360 0.00536 0.00625 0.01016 Eigenvalues --- 0.01187 0.01242 0.01508 0.01634 0.01846 Eigenvalues --- 0.01875 0.01904 0.02025 0.02096 0.02114 Eigenvalues --- 0.02128 0.02145 0.02182 0.02188 0.02200 Eigenvalues --- 0.02232 0.02242 0.02255 0.02268 0.02294 Eigenvalues --- 0.02376 0.02476 0.02484 0.02508 0.02599 Eigenvalues --- 0.02699 0.03600 0.04696 0.05331 0.05543 Eigenvalues --- 0.05882 0.06040 0.06466 0.07324 0.07467 Eigenvalues --- 0.07910 0.08250 0.09243 0.12205 0.12881 Eigenvalues --- 0.14780 0.15473 0.15838 0.15934 0.15993 Eigenvalues --- 0.16005 0.16010 0.16019 0.16048 0.16136 Eigenvalues --- 0.16184 0.16703 0.20072 0.21968 0.22090 Eigenvalues --- 0.22826 0.22994 0.23300 0.23684 0.23784 Eigenvalues --- 0.24009 0.24342 0.24779 0.24879 0.24991 Eigenvalues --- 0.25167 0.25602 0.25855 0.26375 0.26869 Eigenvalues --- 0.28562 0.30067 0.33270 0.33755 0.34852 Eigenvalues --- 0.34903 0.35453 0.35536 0.35806 0.35872 Eigenvalues --- 0.35904 0.35939 0.35960 0.36124 0.36350 Eigenvalues --- 0.36454 0.36494 0.36891 0.38131 0.40752 Eigenvalues --- 0.41433 0.41636 0.42209 0.42695 0.42982 Eigenvalues --- 0.44078 0.45105 0.45609 0.46224 0.46574 Eigenvalues --- 0.46707 0.47212 0.47609 0.47805 0.49980 Eigenvalues --- 0.50651 0.52339 0.52533 0.52974 0.53396 Eigenvalues --- 0.53703 0.54737 0.54931 0.56931 0.57150 Eigenvalues --- 0.60895 0.66522 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.92402313D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10360899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00005 -0.00005 -3.08058 D80 0.06188 -0.00000 0.00000 -0.00005 -0.00005 0.06183 D81 0.07226 -0.00000 0.00000 -0.00005 -0.00005 0.07221 D82 -3.06851 -0.00000 0.00000 -0.00005 -0.00005 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.799030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446862 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858086 6.236917 1.509921 7 7 0 4.811942 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807211 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344777 3.255833 17 6 0 0.549337 8.051925 2.318914 18 6 0 0.526650 9.444736 2.298548 19 6 0 1.345475 10.136878 3.167226 20 6 0 2.114414 9.440418 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440556 12.146417 27 6 0 0.704657 6.915507 13.391572 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010954 8.109754 0.473427 33 1 0 4.644222 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935749 1.632002 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203413 5.376443 12.014763 39 1 0 0.550199 6.231383 14.212720 40 1 0 0.605553 10.239826 12.682328 41 1 0 1.261104 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451002 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239852 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115623 4.649217 4.575084 5.106509 12 C 5.592798 5.283175 4.841935 3.006086 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312233 1.346576 4.083595 4.159888 3.808673 18 C 7.045863 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652004 4.164047 2.855206 2.971540 23 C 1.682465 8.384747 6.577339 4.416873 4.349663 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332987 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278353 5.361524 5.196854 5.586910 6.053720 33 H 5.056294 5.667668 5.461958 2.687077 3.342789 34 H 4.735088 2.552499 4.517659 2.433095 1.977434 35 H 8.033526 2.583158 4.533885 6.084122 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187369 5.075188 38 H 4.375173 10.844552 8.778132 7.119590 7.019207 39 H 6.725655 12.837998 10.434146 9.396028 9.285061 40 H 7.133312 11.627289 8.204766 9.012854 8.976901 41 H 4.949786 9.352142 5.932655 6.575013 6.575290 42 H 4.902220 6.217150 2.327878 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624188 12.016694 16 C 4.132146 3.710229 3.436278 5.559803 12.870895 17 C 4.744897 4.273130 4.387958 6.599948 13.659968 18 C 5.447328 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460417 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751062 24 C 8.858943 7.980222 7.011382 1.336340 6.839416 25 C 10.277904 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604963 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391432 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980590 4.113954 3.584929 5.766841 13.099563 35 H 6.247488 5.347676 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214767 8.859630 7.686008 3.330747 7.686279 38 H 11.155660 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072295 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274033 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185327 2.663325 37 H 9.648174 7.950154 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164356 7.315458 8.345302 39 H 13.589734 12.147468 10.237260 9.412690 10.330595 40 H 12.350555 11.491283 9.156499 8.403661 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650865 6.067880 5.468177 4.272723 23 C 6.412591 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825340 8.822353 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310308 9.714101 8.695067 27 C 10.161155 11.131906 11.379098 10.738954 9.776888 28 C 10.400109 11.269747 11.346633 10.612502 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014332 32 H 4.716270 4.828581 5.022174 4.980112 4.792475 33 H 4.038726 5.140994 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466012 9.139048 8.772153 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339923 11.742585 10.769494 40 H 9.884112 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943980 11.274488 33 H 4.641714 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057907 9.137990 8.878777 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273400 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856631 12.833642 11.512445 33 H 9.611149 10.960863 11.502312 10.794607 9.422750 34 H 8.928009 10.205456 10.584655 9.764541 8.423524 35 H 11.150053 12.173071 12.087966 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431412 9.542931 8.529024 7.244369 43 H 7.790617 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998869 3.573113 0.000000 35 H 13.293213 5.619043 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331702 6.968879 10.060726 38 H 4.567524 12.456756 9.351182 8.837680 11.423213 39 H 2.664813 14.566907 11.687103 11.013775 13.134806 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145953 2.780426 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672377 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739841 9.860258 9.135320 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066297239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714236229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2517 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3150 3028. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.95D-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 -0.000000604 -0.000000176 -0.000000394 2 9 -0.000001827 0.000001791 0.000000724 3 9 0.000000302 -0.000000018 0.000000119 4 8 -0.000001235 0.000000022 -0.000000483 5 1 -0.000001325 0.000000434 -0.000000191 6 7 -0.000002214 -0.000000196 -0.000001073 7 7 -0.000001143 -0.000000339 -0.000000742 8 7 -0.000001246 -0.000000457 -0.000000871 9 7 0.000000656 -0.000000202 0.000000087 10 7 0.000003489 -0.000000532 0.000000997 11 6 -0.000001760 -0.000000170 -0.000000874 12 6 -0.000001931 -0.000000334 -0.000001057 13 6 -0.000000683 -0.000000569 -0.000000733 14 6 -0.000000654 -0.000000039 -0.000000273 15 6 -0.000000692 0.000000517 0.000000092 16 6 -0.000001280 0.000000905 0.000000221 17 6 -0.000001292 0.000001338 0.000000571 18 6 -0.000000735 0.000001414 0.000000828 19 6 -0.000000182 0.000000823 0.000000700 20 6 -0.000000193 0.000000536 0.000000280 21 6 -0.000000041 -0.000000129 -0.000000122 22 6 0.000000044 -0.000000113 -0.000000090 23 6 -0.000000027 -0.000000238 -0.000000201 24 6 0.000000600 -0.000000262 0.000000059 25 6 0.000001227 -0.000000315 0.000000244 26 6 0.000001231 -0.000000414 0.000000165 27 6 0.000001814 -0.000000471 0.000000362 28 6 0.000002405 -0.000000435 0.000000618 29 6 0.000002400 -0.000000329 0.000000696 30 6 0.000001814 -0.000000284 0.000000514 31 6 0.000002992 -0.000000478 0.000000836 32 1 -0.000001848 -0.000000084 -0.000000825 33 1 -0.000002111 -0.000000392 -0.000001182 34 1 -0.000001685 0.000000930 0.000000087 35 1 -0.000000776 0.000001745 0.000001115 36 1 0.000000412 -0.000000127 0.000000058 37 1 -0.000000176 -0.000000279 -0.000000290 38 1 0.000000780 -0.000000439 -0.000000048 39 1 0.000001804 -0.000000535 0.000000300 40 1 0.000002864 -0.000000314 0.000000917 41 1 0.000001817 -0.000000215 0.000000570 42 1 -0.000000239 -0.000000689 -0.000000666 43 1 -0.000000751 -0.000000881 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 0.000000012 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= 2.09D-11 DEPred=-5.80D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00100 0.00345 0.00544 0.00627 0.01024 Eigenvalues --- 0.01192 0.01243 0.01506 0.01635 0.01846 Eigenvalues --- 0.01877 0.01907 0.02026 0.02096 0.02114 Eigenvalues --- 0.02128 0.02144 0.02182 0.02190 0.02203 Eigenvalues --- 0.02232 0.02242 0.02255 0.02269 0.02295 Eigenvalues --- 0.02373 0.02475 0.02485 0.02509 0.02591 Eigenvalues --- 0.02702 0.03595 0.04706 0.05339 0.05540 Eigenvalues --- 0.05909 0.06056 0.06483 0.07293 0.07485 Eigenvalues --- 0.07910 0.08253 0.09244 0.12218 0.12882 Eigenvalues --- 0.14707 0.15464 0.15859 0.15937 0.15993 Eigenvalues --- 0.16005 0.16010 0.16020 0.16049 0.16138 Eigenvalues --- 0.16187 0.16694 0.20086 0.21930 0.22054 Eigenvalues --- 0.22840 0.22995 0.23328 0.23686 0.23793 Eigenvalues --- 0.24010 0.24336 0.24787 0.24882 0.24992 Eigenvalues --- 0.25167 0.25605 0.25857 0.26369 0.26895 Eigenvalues --- 0.28560 0.30068 0.33294 0.33832 0.34854 Eigenvalues --- 0.34902 0.35459 0.35564 0.35807 0.35873 Eigenvalues --- 0.35906 0.35938 0.35961 0.36126 0.36350 Eigenvalues --- 0.36454 0.36501 0.36930 0.38287 0.40762 Eigenvalues --- 0.41401 0.41656 0.42213 0.42693 0.42982 Eigenvalues --- 0.44039 0.45095 0.45601 0.46221 0.46569 Eigenvalues --- 0.46707 0.47214 0.47609 0.47806 0.49989 Eigenvalues --- 0.50625 0.52344 0.52539 0.53037 0.53428 Eigenvalues --- 0.53706 0.54674 0.54928 0.56939 0.57153 Eigenvalues --- 0.60935 0.66791 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.97538678D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00250501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11973 0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00004 0.00004 -3.08054 D80 0.06183 0.00000 0.00000 0.00004 0.00004 0.06187 D81 0.07221 0.00000 0.00000 0.00004 0.00004 0.07225 D82 -3.06856 0.00000 0.00000 0.00004 0.00004 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.463272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234379 5.337686 7.762971 2 9 0 -0.207796 7.359458 1.446856 3 9 0 3.021751 10.099790 4.842648 4 8 0 2.777990 5.894571 5.090832 5 1 0 1.833354 5.707146 5.031704 6 7 0 4.858083 6.236908 1.509922 7 7 0 4.811948 8.239433 2.552737 8 7 0 4.709559 7.232484 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184175 15.913788 11 6 0 4.902506 7.589914 1.410664 12 6 0 4.726639 6.050754 2.807212 13 6 0 4.458339 7.509248 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280508 7.344786 3.255830 17 6 0 0.549342 8.051939 2.318910 18 6 0 0.526663 9.444750 2.298545 19 6 0 1.345490 10.136886 3.167225 20 6 0 2.114423 9.440422 4.052143 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783839 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071504 6.440559 12.146428 27 6 0 0.704700 6.915509 13.391584 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737118 9.179102 12.527194 30 6 0 1.103350 8.694033 11.286648 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010965 8.109745 0.473431 33 1 0 4.644207 5.110461 3.323693 34 1 0 1.264708 6.266231 3.222198 35 1 0 -0.175269 9.935768 1.631998 36 1 0 2.629786 8.888796 6.625503 37 1 0 1.621440 4.624661 9.985578 38 1 0 1.203489 5.376450 12.014781 39 1 0 0.550276 6.231387 14.212740 40 1 0 0.605481 10.239819 12.682311 41 1 0 1.261030 9.371720 10.461033 42 1 0 4.739390 8.538929 5.022767 43 1 0 5.050554 6.842213 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554488 0.964864 0.000000 6 N 6.840544 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323481 14.581659 11.553475 11.685212 11.595349 11 C 7.248672 5.115624 4.649218 4.575084 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049337 6.339125 6.286190 26 C 4.667258 10.814889 8.398728 7.279535 7.192886 27 C 6.042411 11.987754 9.412368 8.616456 8.521830 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268445 8.069664 8.381694 8.332982 30 C 4.996058 10.016072 6.868883 7.002110 6.969844 31 C 8.168031 13.504373 10.512574 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844588 8.778127 7.119591 7.019220 39 H 6.725654 12.838030 10.434144 9.396029 9.285071 40 H 7.133311 11.627268 8.204773 9.012854 8.976892 41 H 4.949786 9.352113 5.932662 6.575013 6.575277 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132147 3.710230 3.436278 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869567 20 C 4.924739 3.311681 3.460416 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877919 23 C 8.477798 7.952544 6.834335 2.298776 7.751060 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461606 3.706818 4.818507 27 C 12.604958 11.666313 10.724296 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125145 10.815591 10.099406 4.204246 3.501431 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980590 4.113954 3.584929 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700475 37 H 9.214767 8.859630 7.686007 3.330747 7.686275 38 H 11.155649 10.523684 9.440547 4.061913 5.615965 39 H 13.413382 12.575761 11.583499 5.805087 3.479377 40 H 12.606752 11.149178 10.543082 4.840773 3.482956 41 H 10.143383 8.742553 8.102388 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470841 4.657573 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456623 10.036579 8.126088 7.271984 8.210284 27 C 12.712940 11.355735 9.360280 8.528433 9.402722 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977196 10.962705 8.704450 7.910418 8.548421 30 C 10.638972 9.592496 7.365548 6.540517 7.221706 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446810 9.881629 8.164335 7.315454 8.345312 39 H 13.589726 12.147457 10.237245 9.412688 10.330604 40 H 12.350565 11.491292 9.156514 8.403664 8.920461 41 H 9.916873 9.034392 6.731702 5.930818 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389380 26 C 8.938906 9.972427 10.310326 9.714113 8.695074 27 C 10.161168 11.131923 11.379115 10.738966 9.776894 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466688 10.272041 10.234263 9.428494 8.590213 30 C 8.145299 9.007749 9.037817 8.250181 7.342849 31 C 11.757841 12.579560 12.595325 11.841710 11.014336 32 H 4.716272 4.828583 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977723 10.079487 10.555302 10.047943 8.986060 39 H 11.037516 12.032356 12.339947 11.742601 10.769503 40 H 9.884100 10.591981 10.414459 9.544374 8.797486 41 H 7.484904 8.279039 8.195782 7.334320 6.465823 42 H 4.063485 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872022 4.586403 6.223320 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432393 13.669264 13.856632 12.833648 11.512451 33 H 9.611140 10.960855 11.502310 10.794611 9.422755 34 H 8.928023 10.205468 10.584658 9.764534 8.423516 35 H 11.150074 12.173092 12.087974 10.959484 9.817792 36 H 6.237204 7.306139 7.293622 6.204549 4.908586 37 H 2.875619 4.205862 5.250777 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282697 9.431400 9.542930 8.529035 7.244380 43 H 7.790599 9.043844 9.407600 8.602469 7.276786 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998871 3.573111 0.000000 35 H 13.293221 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456747 9.351166 8.837702 11.423245 39 H 2.664813 14.566901 11.687091 11.013793 13.134836 40 H 2.667191 13.153033 11.410756 10.281913 11.082032 41 H 4.584259 10.742755 8.974733 7.876853 8.962865 42 H 10.865347 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449386 10.359972 8.868531 43 H 3.377195 6.095170 7.739810 9.860235 9.135339 41 42 43 41 H 0.000000 42 H 6.509014 0.000000 43 H 6.764796 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065238323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713177322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3153 523. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000608 -0.000000155 -0.000000354 2 9 -0.000001833 0.000001777 0.000000707 3 9 0.000000344 0.000000016 0.000000146 4 8 -0.000001245 0.000000057 -0.000000454 5 1 -0.000001327 0.000000418 -0.000000194 6 7 -0.000002262 -0.000000178 -0.000001085 7 7 -0.000001122 -0.000000345 -0.000000742 8 7 -0.000001252 -0.000000431 -0.000000877 9 7 0.000000631 -0.000000203 0.000000089 10 7 0.000003489 -0.000000532 0.000000988 11 6 -0.000001752 -0.000000188 -0.000000878 12 6 -0.000001877 -0.000000343 -0.000001045 13 6 -0.000000705 -0.000000557 -0.000000737 14 6 -0.000000693 0.000000006 -0.000000317 15 6 -0.000000680 0.000000410 0.000000121 16 6 -0.000001230 0.000000941 0.000000261 17 6 -0.000001286 0.000001376 0.000000599 18 6 -0.000000768 0.000001326 0.000000806 19 6 -0.000000224 0.000001008 0.000000633 20 6 -0.000000211 0.000000398 0.000000322 21 6 -0.000000040 -0.000000115 -0.000000110 22 6 0.000000038 -0.000000151 -0.000000099 23 6 -0.000000008 -0.000000260 -0.000000241 24 6 0.000000623 -0.000000243 0.000000043 25 6 0.000001221 -0.000000313 0.000000238 26 6 0.000001217 -0.000000413 0.000000161 27 6 0.000001789 -0.000000453 0.000000362 28 6 0.000002398 -0.000000431 0.000000638 29 6 0.000002416 -0.000000339 0.000000723 30 6 0.000001835 -0.000000289 0.000000506 31 6 0.000003003 -0.000000491 0.000000820 32 1 -0.000001849 -0.000000082 -0.000000826 33 1 -0.000002100 -0.000000392 -0.000001185 34 1 -0.000001691 0.000000938 0.000000075 35 1 -0.000000768 0.000001743 0.000001121 36 1 0.000000411 -0.000000144 0.000000059 37 1 -0.000000166 -0.000000275 -0.000000305 38 1 0.000000757 -0.000000436 -0.000000043 39 1 0.000001796 -0.000000534 0.000000295 40 1 0.000002874 -0.000000311 0.000000918 41 1 0.000001831 -0.000000213 0.000000574 42 1 -0.000000228 -0.000000707 -0.000000675 43 1 -0.000000746 -0.000000892 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 0.000000015 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= -1.73D-11 DEPred=-3.46D-12 R= 4.99D+00 Trust test= 4.99D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00364 0.00536 0.00626 0.01016 Eigenvalues --- 0.01187 0.01241 0.01508 0.01635 0.01846 Eigenvalues --- 0.01876 0.01905 0.02025 0.02096 0.02114 Eigenvalues --- 0.02128 0.02147 0.02182 0.02188 0.02201 Eigenvalues --- 0.02232 0.02242 0.02255 0.02268 0.02294 Eigenvalues --- 0.02376 0.02477 0.02485 0.02508 0.02606 Eigenvalues --- 0.02704 0.03603 0.04701 0.05332 0.05544 Eigenvalues --- 0.05868 0.06037 0.06468 0.07318 0.07488 Eigenvalues --- 0.07909 0.08250 0.09243 0.12218 0.12882 Eigenvalues --- 0.14777 0.15475 0.15837 0.15932 0.15993 Eigenvalues --- 0.16005 0.16010 0.16020 0.16049 0.16136 Eigenvalues --- 0.16185 0.16705 0.20131 0.21969 0.22089 Eigenvalues --- 0.22834 0.22992 0.23282 0.23687 0.23797 Eigenvalues --- 0.24014 0.24350 0.24781 0.24878 0.24992 Eigenvalues --- 0.25171 0.25610 0.25858 0.26363 0.26885 Eigenvalues --- 0.28568 0.30075 0.33292 0.33839 0.34851 Eigenvalues --- 0.34902 0.35458 0.35549 0.35805 0.35872 Eigenvalues --- 0.35906 0.35940 0.35961 0.36129 0.36351 Eigenvalues --- 0.36452 0.36504 0.36914 0.38103 0.40750 Eigenvalues --- 0.41437 0.41627 0.42239 0.42698 0.42981 Eigenvalues --- 0.44061 0.45079 0.45586 0.46219 0.46566 Eigenvalues --- 0.46711 0.47216 0.47604 0.47808 0.49991 Eigenvalues --- 0.50598 0.52348 0.52533 0.53065 0.53387 Eigenvalues --- 0.53650 0.54617 0.54926 0.56924 0.57170 Eigenvalues --- 0.60903 0.66579 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.95591576D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12776343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 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1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00005 -0.00005 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00004 -0.00004 0.06183 D81 0.07225 -0.00000 0.00000 -0.00005 -0.00005 0.07220 D82 -3.06852 -0.00000 0.00000 -0.00005 -0.00005 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.314431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337686 7.762973 2 9 0 -0.207801 7.359436 1.446865 3 9 0 3.021739 10.099792 4.842644 4 8 0 2.778004 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031708 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811940 8.239444 2.552733 8 7 0 4.709561 7.232495 3.448183 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152259 9.184179 15.913783 11 6 0 4.902499 7.589924 1.410660 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509258 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280508 7.344776 3.255835 17 6 0 0.549335 8.051923 2.318916 18 6 0 0.526647 9.444734 2.298550 19 6 0 1.345472 10.136876 3.167226 20 6 0 2.114412 9.440417 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246374 7.099553 7.624131 23 6 0 1.783851 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071456 6.440555 12.146415 27 6 0 0.704649 6.915507 13.391570 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737165 9.179107 12.527205 30 6 0 1.103399 8.694036 11.286659 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010952 8.109755 0.473426 33 1 0 4.644224 5.110472 3.323693 34 1 0 1.264714 6.266219 3.222203 35 1 0 -0.175289 9.935746 1.632004 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621460 4.624660 9.985580 38 1 0 1.203399 5.376442 12.014759 39 1 0 0.550185 6.231382 14.212716 40 1 0 0.605566 10.239827 12.682330 41 1 0 1.261117 9.371726 10.461053 42 1 0 4.739387 8.538941 5.022763 43 1 0 5.050562 6.842227 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554488 0.964864 0.000000 6 N 6.840545 5.189147 5.422271 4.155346 4.672534 7 N 6.496964 5.214898 3.451001 4.009649 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581650 11.553472 11.685212 11.595348 11 C 7.248672 5.115624 4.649216 4.575084 5.106508 12 C 5.592799 5.283176 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747535 7.049337 6.339125 6.286188 26 C 4.667259 10.814861 8.398731 7.279534 7.192876 27 C 6.042412 11.987728 9.412370 8.616456 8.521822 28 C 6.745812 12.197494 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069659 8.381694 8.332988 30 C 4.996058 10.016085 6.868879 7.002110 6.969851 31 C 8.168032 13.504364 10.512572 10.529585 10.444559 32 H 8.278354 5.361524 5.196853 5.586910 6.053720 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150675 7.641180 5.187369 5.075187 38 H 4.375173 10.844545 8.778133 7.119590 7.019205 39 H 6.725655 12.837991 10.434147 9.396028 9.285059 40 H 7.133312 11.627292 8.204765 9.012854 8.976903 41 H 4.949786 9.352146 5.932654 6.575014 6.575292 42 H 4.902221 6.217150 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624188 12.016693 16 C 4.132147 3.710229 3.436278 5.559802 12.870893 17 C 4.744898 4.273130 4.387959 6.599947 13.659966 18 C 5.447328 4.458820 4.869541 6.839210 13.634640 19 C 5.504071 3.999281 4.453252 6.129400 12.869559 20 C 4.924739 3.311680 3.460417 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453036 9.461618 3.706819 4.818507 27 C 12.604965 11.666321 10.724306 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125140 10.815583 10.099399 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980590 4.113954 3.584930 5.766840 13.099561 35 H 6.247488 5.347677 5.870931 7.760534 14.301559 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155663 10.523701 9.440568 4.061915 5.615964 39 H 13.413392 12.575774 11.583514 5.805088 3.479377 40 H 12.606743 11.149164 10.543068 4.840771 3.482956 41 H 10.143372 8.742536 8.102371 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470840 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817287 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456630 10.036589 8.126102 7.271986 8.210275 27 C 12.712946 11.355744 9.360292 8.528435 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638965 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439708 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998478 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185326 2.663324 37 H 9.648174 7.950155 6.547646 5.658867 6.776455 38 H 11.446823 9.881647 8.164360 7.315458 8.345299 39 H 13.589736 12.147470 10.237264 9.412690 10.330593 40 H 12.350554 11.491282 9.156497 8.403660 8.920467 41 H 9.916860 9.034379 6.731680 5.930813 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412589 7.605928 8.200547 7.762836 6.632992 24 C 6.523798 7.609642 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400007 7.389376 26 C 8.938889 9.972405 10.310304 9.714098 8.695066 27 C 10.161152 11.131902 11.379094 10.738951 9.776886 28 C 10.400107 11.269745 11.346631 10.612500 9.732242 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757835 12.579552 12.595316 11.841702 11.014331 32 H 4.716270 4.828581 5.022174 4.980112 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772152 7.657689 38 H 8.977697 10.079453 10.555270 10.047923 8.986050 39 H 11.037494 12.032326 12.339917 11.742581 10.769492 40 H 9.884113 10.591999 10.414476 9.544384 8.797489 41 H 7.484924 8.279065 8.195806 7.334336 6.465831 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943980 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057906 9.137988 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688785 3.879957 6.077346 5.891521 7.085111 43 H 2.822327 3.551090 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960865 11.502313 10.794607 9.422750 34 H 8.928006 10.205453 10.584654 9.764541 8.423524 35 H 11.150048 12.173066 12.087964 10.959492 9.817803 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282714 9.431414 9.542932 8.529023 7.244367 43 H 7.790621 9.043863 9.407604 8.602457 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998870 3.573114 0.000000 35 H 13.293210 5.619043 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682491 7.331703 6.968877 10.060725 38 H 4.567524 12.456758 9.351185 8.837675 11.423206 39 H 2.664813 14.566909 11.687106 11.013771 13.134799 40 H 2.667191 13.153021 11.410747 10.281928 11.082053 41 H 4.584259 10.742743 8.974721 7.876873 8.962895 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783309 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311467 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449415 10.359994 8.868509 43 H 3.377195 6.095173 7.739847 9.860263 9.135317 41 42 43 41 H 0.000000 42 H 6.508986 0.000000 43 H 6.764767 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066449503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714388496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 890 530. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1991 722. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 Conv=0.93D-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 -0.000000581 -0.000000178 -0.000000504 2 9 -0.000001834 0.000001801 0.000000728 3 9 0.000000156 -0.000000162 -0.000000021 4 8 -0.000001216 -0.000000002 -0.000000486 5 1 -0.000001334 0.000000451 -0.000000180 6 7 -0.000002218 -0.000000190 -0.000001072 7 7 -0.000001141 -0.000000329 -0.000000759 8 7 -0.000001249 -0.000000457 -0.000000871 9 7 0.000000646 -0.000000019 0.000000120 10 7 0.000003463 -0.000000495 0.000001094 11 6 -0.000001758 -0.000000162 -0.000000871 12 6 -0.000001930 -0.000000352 -0.000001059 13 6 -0.000000677 -0.000000558 -0.000000734 14 6 -0.000000627 -0.000000118 -0.000000359 15 6 -0.000000754 0.000000828 0.000000019 16 6 -0.000001291 0.000000837 0.000000236 17 6 -0.000001289 0.000001358 0.000000540 18 6 -0.000000579 0.000001774 0.000000976 19 6 -0.000000094 0.000000032 0.000000819 20 6 -0.000000216 0.000000939 0.000000219 21 6 0.000000007 -0.000000046 -0.000000215 22 6 0.000000045 -0.000000248 -0.000000124 23 6 -0.000000051 -0.000000246 -0.000000119 24 6 0.000000564 -0.000000391 0.000000211 25 6 0.000001232 -0.000000295 0.000000227 26 6 0.000001226 -0.000000421 0.000000226 27 6 0.000001804 -0.000000302 0.000000407 28 6 0.000002374 -0.000000378 0.000000723 29 6 0.000002355 -0.000000429 0.000000832 30 6 0.000001784 -0.000000242 0.000000567 31 6 0.000003096 -0.000000620 0.000000469 32 1 -0.000001847 -0.000000088 -0.000000819 33 1 -0.000002115 -0.000000392 -0.000001179 34 1 -0.000001687 0.000000907 0.000000082 35 1 -0.000000789 0.000001714 0.000001110 36 1 0.000000409 -0.000000070 0.000000069 37 1 -0.000000187 -0.000000327 -0.000000258 38 1 0.000000806 -0.000000465 -0.000000056 39 1 0.000001833 -0.000000535 0.000000274 40 1 0.000002853 -0.000000345 0.000000885 41 1 0.000001802 -0.000000202 0.000000537 42 1 -0.000000246 -0.000000682 -0.000000661 43 1 -0.000000746 -0.000000895 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003463 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000611 RMS 0.000000080 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= 1.05D-11 DEPred=-5.31D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00304 0.00555 0.00625 0.01012 Eigenvalues --- 0.01189 0.01248 0.01507 0.01633 0.01846 Eigenvalues --- 0.01877 0.01916 0.02032 0.02090 0.02115 Eigenvalues --- 0.02129 0.02140 0.02182 0.02191 0.02197 Eigenvalues --- 0.02232 0.02242 0.02255 0.02270 0.02294 Eigenvalues --- 0.02367 0.02472 0.02484 0.02509 0.02584 Eigenvalues --- 0.02703 0.03582 0.04724 0.05353 0.05538 Eigenvalues --- 0.05964 0.06134 0.06597 0.07281 0.07416 Eigenvalues --- 0.07902 0.08251 0.09242 0.12256 0.12914 Eigenvalues --- 0.14697 0.15451 0.15886 0.15929 0.15993 Eigenvalues --- 0.16006 0.16009 0.16020 0.16041 0.16123 Eigenvalues --- 0.16174 0.16693 0.20085 0.21855 0.22034 Eigenvalues --- 0.22841 0.22997 0.23433 0.23685 0.23795 Eigenvalues --- 0.24007 0.24333 0.24790 0.24910 0.24997 Eigenvalues --- 0.25169 0.25620 0.25858 0.26361 0.26916 Eigenvalues --- 0.28576 0.30047 0.33282 0.33764 0.34789 Eigenvalues --- 0.34900 0.35457 0.35560 0.35803 0.35874 Eigenvalues --- 0.35911 0.35940 0.35959 0.36132 0.36351 Eigenvalues --- 0.36453 0.36504 0.36932 0.38297 0.40773 Eigenvalues --- 0.41403 0.41588 0.42287 0.42677 0.42981 Eigenvalues --- 0.43908 0.45114 0.45650 0.46218 0.46562 Eigenvalues --- 0.46722 0.47221 0.47659 0.47808 0.50015 Eigenvalues --- 0.50593 0.52379 0.52554 0.53128 0.53513 Eigenvalues --- 0.53716 0.54673 0.54885 0.57013 0.57155 Eigenvalues --- 0.60989 0.66903 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.95664100D-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: 0.26457 0.73543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 -0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 -0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 -0.00000 0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 -0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 -0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 -0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 -0.00000 0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 -0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 -0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 -0.00000 0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 0.00000 2.13922 A15 1.93185 -0.00000 -0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 -0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 -0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00003 -0.00000 0.00003 -3.08055 D80 0.06183 0.00000 0.00003 -0.00000 0.00003 0.06186 D81 0.07220 0.00000 0.00003 0.00000 0.00003 0.07224 D82 -3.06857 0.00000 0.00003 0.00000 0.00003 -3.06854 D83 -3.13836 -0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 -0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 -0.00000 0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 -0.00000 0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.078879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234383 5.337686 7.762972 2 9 0 -0.207797 7.359453 1.446858 3 9 0 3.021748 10.099790 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858084 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552736 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152254 9.184177 15.913786 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050756 2.807211 13 6 0 4.458340 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158664 16 6 0 1.280507 7.344784 3.255831 17 6 0 0.549340 8.051935 2.318911 18 6 0 0.526659 9.444746 2.298546 19 6 0 1.345486 10.136883 3.167225 20 6 0 2.114420 9.440421 4.052143 21 6 0 2.615257 7.815124 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497918 9.376052 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071492 6.440558 12.146425 27 6 0 0.704687 6.915509 13.391580 28 6 0 0.535426 8.288953 13.586161 29 6 0 0.737130 9.179103 12.527197 30 6 0 1.103362 8.694033 11.286651 31 6 0 0.155962 8.783330 14.871026 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644211 5.110464 3.323693 34 1 0 1.264709 6.266228 3.222199 35 1 0 -0.175274 9.935762 1.631999 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621446 4.624660 9.985579 38 1 0 1.203466 5.376448 12.014776 39 1 0 0.550253 6.231386 14.212734 40 1 0 0.605503 10.239821 12.682316 41 1 0 1.261052 9.371721 10.461038 42 1 0 4.739389 8.538932 5.022766 43 1 0 5.050556 6.842216 5.460675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554488 0.964864 0.000000 6 N 6.840544 5.189146 5.422271 4.155346 4.672536 7 N 6.496964 5.214898 3.451002 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620324 9 N 2.596878 7.629713 4.726402 4.190859 4.239853 10 N 9.323482 14.581657 11.553474 11.685212 11.595348 11 C 7.248672 5.115624 4.649218 4.575084 5.106510 12 C 5.592797 5.283174 4.841935 3.006085 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609682 2.356730 2.456670 2.515914 16 C 5.025200 2.342573 3.624909 2.777195 2.478152 17 C 6.312235 1.346576 4.083596 4.159888 3.808674 18 C 7.045865 2.369229 3.623120 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873352 4.830828 20 C 5.533270 4.063328 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687429 22 C 1.767370 6.652006 4.164048 2.855207 2.971540 23 C 1.682465 8.384751 6.577340 4.416873 4.349663 24 C 2.556178 8.525371 6.045845 4.883217 4.854748 25 C 3.983754 9.747542 7.049337 6.339126 6.286189 26 C 4.667259 10.814882 8.398729 7.279535 7.192883 27 C 6.042411 11.987748 9.412369 8.616457 8.521828 28 C 6.745811 12.197501 9.268763 9.106743 9.029345 29 C 6.300484 11.268449 8.069663 8.381694 8.332983 30 C 4.996058 10.016076 6.868882 7.002110 6.969845 31 C 8.168032 13.504372 10.512573 10.529585 10.444559 32 H 8.278354 5.361525 5.196855 5.586911 6.053722 33 H 5.056293 5.667667 5.461958 2.687076 3.342789 34 H 4.735090 2.552499 4.517658 2.433095 1.977435 35 H 8.033528 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190598 3.367873 3.646560 37 H 2.413313 9.150682 7.641181 5.187370 5.075189 38 H 4.375172 10.844578 8.778129 7.119591 7.019216 39 H 6.725655 12.838021 10.434145 9.396029 9.285067 40 H 7.133311 11.627274 8.204771 9.012854 8.976894 41 H 4.949786 9.352122 5.932660 6.575013 6.575280 42 H 4.902219 6.217149 2.327877 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853658 4.624189 12.016696 16 C 4.132147 3.710230 3.436278 5.559805 12.870898 17 C 4.744897 4.273130 4.387958 6.599951 13.659972 18 C 5.447328 4.458820 4.869540 6.839214 13.634647 19 C 5.504070 3.999281 4.453251 6.129403 12.869565 20 C 4.924739 3.311681 3.460416 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952544 6.834335 2.298776 7.751061 24 C 8.858943 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292252 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989681 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204245 3.501431 30 C 10.757315 9.499553 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075215 34 H 3.980590 4.113954 3.584929 5.766843 13.099565 35 H 6.247487 5.347676 5.870930 7.760538 14.301568 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214768 8.859630 7.686007 3.330747 7.686276 38 H 11.155653 10.523689 9.440553 4.061914 5.615965 39 H 13.413385 12.575764 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102384 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001487 3.235007 2.078150 4.640113 11.908885 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973099 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315849 4.402738 3.845867 2.417544 20 C 4.263237 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806244 7.219097 5.638877 4.715266 5.817290 24 C 8.978289 7.630361 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011591 6.142262 7.006711 26 C 11.456625 10.036581 8.126092 7.271985 8.210282 27 C 12.712941 11.355738 9.360283 8.528434 9.402720 28 C 12.953871 11.779710 9.619585 8.810673 9.554594 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638970 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906538 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663324 37 H 9.648175 7.950154 6.547644 5.658867 6.776458 38 H 11.446814 9.881635 8.164342 7.315455 8.345309 39 H 13.589729 12.147461 10.237250 9.412688 10.330602 40 H 12.350562 11.491290 9.156509 8.403663 8.920463 41 H 9.916869 9.034389 6.731696 5.930816 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468178 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609647 7.973395 7.367842 6.278666 25 C 7.825343 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310321 9.714109 8.695072 27 C 10.161164 11.131918 11.379110 10.738963 9.776892 28 C 10.400111 11.269751 11.346638 10.612505 9.732246 29 C 9.466690 10.272044 10.234265 9.428495 8.590213 30 C 8.145301 9.007752 9.037820 8.250183 7.342850 31 C 11.757839 12.579558 12.595323 11.841708 11.014335 32 H 4.716271 4.828583 5.022175 4.980113 4.792476 33 H 4.038724 5.140993 6.065572 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266692 8.466016 9.139052 8.772155 7.657691 38 H 8.977717 10.079480 10.555295 10.047939 8.986058 39 H 11.037511 12.032349 12.339940 11.742597 10.769501 40 H 9.884103 10.591986 10.414463 9.544377 8.797486 41 H 7.484909 8.279046 8.195788 7.334324 6.465825 42 H 4.063485 5.010440 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705436 7.293078 8.742447 34 H 3.872022 4.586402 6.223319 6.563969 7.929508 35 H 6.001624 7.057909 9.137995 8.878781 9.910490 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273398 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611143 10.960858 11.502311 10.794610 9.422753 34 H 8.928019 10.205465 10.584658 9.764536 8.423518 35 H 11.150069 12.173086 12.087972 10.959487 9.817795 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875620 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431403 9.542930 8.529031 7.244377 43 H 7.790605 9.043849 9.407601 8.602466 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921890 4.153819 0.000000 34 H 11.969140 4.998871 3.573111 0.000000 35 H 13.293219 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331701 6.968882 10.060731 38 H 4.567524 12.456750 9.351171 8.837696 11.423236 39 H 2.664813 14.566903 11.687095 11.013788 13.134827 40 H 2.667191 13.153029 11.410754 10.281917 11.082038 41 H 4.584259 10.742752 8.974730 7.876858 8.962874 42 H 10.865347 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449394 10.359978 8.868525 43 H 3.377195 6.095170 7.739820 9.860242 9.135333 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764788 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065322368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713261367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000030 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 805. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2474 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 805. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3237 1780. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 -0.000000607 -0.000000149 -0.000000351 2 9 -0.000001823 0.000001787 0.000000725 3 9 0.000000415 0.000000079 0.000000218 4 8 -0.000001237 0.000000072 -0.000000460 5 1 -0.000001330 0.000000416 -0.000000197 6 7 -0.000002248 -0.000000189 -0.000001086 7 7 -0.000001131 -0.000000350 -0.000000725 8 7 -0.000001253 -0.000000436 -0.000000887 9 7 0.000000649 -0.000000216 0.000000063 10 7 0.000003494 -0.000000539 0.000000973 11 6 -0.000001753 -0.000000189 -0.000000872 12 6 -0.000001891 -0.000000325 -0.000001039 13 6 -0.000000705 -0.000000573 -0.000000739 14 6 -0.000000681 0.000000011 -0.000000310 15 6 -0.000000684 0.000000311 0.000000121 16 6 -0.000001256 0.000000969 0.000000232 17 6 -0.000001247 0.000001399 0.000000629 18 6 -0.000000784 0.000001260 0.000000793 19 6 -0.000000277 0.000001095 0.000000580 20 6 -0.000000245 0.000000331 0.000000278 21 6 -0.000000047 -0.000000136 -0.000000095 22 6 0.000000032 -0.000000131 -0.000000083 23 6 -0.000000014 -0.000000270 -0.000000248 24 6 0.000000621 -0.000000224 0.000000001 25 6 0.000001223 -0.000000314 0.000000252 26 6 0.000001214 -0.000000427 0.000000182 27 6 0.000001796 -0.000000452 0.000000360 28 6 0.000002399 -0.000000440 0.000000638 29 6 0.000002412 -0.000000340 0.000000717 30 6 0.000001832 -0.000000262 0.000000501 31 6 0.000002993 -0.000000478 0.000000847 32 1 -0.000001851 -0.000000081 -0.000000829 33 1 -0.000002103 -0.000000394 -0.000001185 34 1 -0.000001688 0.000000952 0.000000082 35 1 -0.000000759 0.000001744 0.000001133 36 1 0.000000413 -0.000000146 0.000000061 37 1 -0.000000167 -0.000000275 -0.000000296 38 1 0.000000760 -0.000000439 -0.000000052 39 1 0.000001792 -0.000000535 0.000000290 40 1 0.000002878 -0.000000310 0.000000916 41 1 0.000001833 -0.000000218 0.000000575 42 1 -0.000000228 -0.000000700 -0.000000669 43 1 -0.000000751 -0.000000886 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003494 RMS 0.000001013 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 0.000000024 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= 1.23D-11 DEPred=-2.08D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00368 0.00541 0.00621 0.01015 Eigenvalues --- 0.01183 0.01242 0.01508 0.01634 0.01846 Eigenvalues --- 0.01876 0.01902 0.02023 0.02096 0.02114 Eigenvalues --- 0.02128 0.02148 0.02182 0.02187 0.02199 Eigenvalues --- 0.02232 0.02242 0.02255 0.02269 0.02295 Eigenvalues --- 0.02376 0.02474 0.02484 0.02508 0.02606 Eigenvalues --- 0.02707 0.03593 0.04725 0.05339 0.05545 Eigenvalues --- 0.05882 0.06045 0.06544 0.07313 0.07460 Eigenvalues --- 0.07912 0.08249 0.09239 0.12291 0.12914 Eigenvalues --- 0.14842 0.15476 0.15836 0.15927 0.15993 Eigenvalues --- 0.16006 0.16009 0.16019 0.16045 0.16133 Eigenvalues --- 0.16189 0.16721 0.20153 0.21978 0.22134 Eigenvalues --- 0.22820 0.22990 0.23295 0.23686 0.23800 Eigenvalues --- 0.24010 0.24346 0.24774 0.24880 0.24995 Eigenvalues --- 0.25169 0.25612 0.25858 0.26353 0.26906 Eigenvalues --- 0.28593 0.30093 0.33252 0.33846 0.34859 Eigenvalues --- 0.34901 0.35461 0.35541 0.35801 0.35872 Eigenvalues --- 0.35907 0.35942 0.35959 0.36130 0.36355 Eigenvalues --- 0.36450 0.36513 0.36896 0.38065 0.40739 Eigenvalues --- 0.41340 0.41583 0.42262 0.42699 0.42980 Eigenvalues --- 0.44127 0.45043 0.45600 0.46219 0.46557 Eigenvalues --- 0.46717 0.47234 0.47647 0.47815 0.50018 Eigenvalues --- 0.50562 0.52358 0.52523 0.53104 0.53442 Eigenvalues --- 0.53585 0.54531 0.54962 0.56954 0.57260 Eigenvalues --- 0.60887 0.66428 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.68245701D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73517 0.26483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 -0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 -0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 -0.00000 0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 -0.00000 0.00000 -0.00000 2.56506 R8 2.48906 0.00000 -0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 -0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 -0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 -0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 -0.00000 0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 -0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R31 2.60690 -0.00000 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0.00000 0.08409 D59 3.13723 0.00000 -0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 -0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 -0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 -0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 -0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 -0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 -0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 -0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 -0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 -0.00000 0.00000 0.01690 D75 0.00389 0.00000 -0.00000 0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 -0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 -0.00001 0.00000 -0.00001 -3.08056 D80 0.06186 -0.00000 -0.00001 0.00000 -0.00001 0.06185 D81 0.07224 -0.00000 -0.00001 -0.00000 -0.00001 0.07223 D82 -3.06854 -0.00000 -0.00001 -0.00000 -0.00001 -3.06854 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 -0.00000 0.00000 -0.00000 0.00846 D85 0.00242 0.00000 -0.00000 0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 -0.00000 0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 -0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 -0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D94 -0.00435 0.00000 0.00000 -0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 -0.00000 0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.958948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234386 5.337686 7.762972 2 9 0 -0.207799 7.359448 1.446860 3 9 0 3.021746 10.099791 4.842646 4 8 0 2.777996 5.894571 5.090833 5 1 0 1.833360 5.707143 5.031706 6 7 0 4.858085 6.236913 1.509921 7 7 0 4.811945 8.239438 2.552735 8 7 0 4.709559 7.232489 3.448185 9 7 0 1.913365 7.710855 8.767357 10 7 0 -0.152255 9.184177 15.913785 11 6 0 4.902503 7.589919 1.410662 12 6 0 4.726643 6.050758 2.807211 13 6 0 4.458340 7.509253 4.837490 14 6 0 2.967653 7.287504 5.177276 15 6 0 2.070906 8.054735 4.158664 16 6 0 1.280507 7.344781 3.255832 17 6 0 0.549339 8.051932 2.318913 18 6 0 0.526655 9.444743 2.298547 19 6 0 1.345482 10.136881 3.167226 20 6 0 2.114418 9.440419 4.052143 21 6 0 2.615258 7.815125 6.503890 22 6 0 2.246370 7.099553 7.624131 23 6 0 1.783844 5.497918 9.376052 24 6 0 1.659223 6.840549 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071482 6.440557 12.146422 27 6 0 0.704677 6.915508 13.391578 28 6 0 0.535426 8.288953 13.586160 29 6 0 0.737139 9.179104 12.527199 30 6 0 1.103372 8.694034 11.286653 31 6 0 0.155961 8.783330 14.871026 32 1 0 5.010959 8.109750 0.473429 33 1 0 4.644215 5.110466 3.323692 34 1 0 1.264711 6.266226 3.222200 35 1 0 -0.175279 9.935758 1.632001 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621449 4.624660 9.985579 38 1 0 1.203448 5.376446 12.014771 39 1 0 0.550234 6.231385 14.212729 40 1 0 0.605520 10.239823 12.682320 41 1 0 1.261070 9.371723 10.461042 42 1 0 4.739388 8.538934 5.022766 43 1 0 5.050558 6.842219 5.460675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067182 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443823 4.554488 0.964864 0.000000 6 N 6.840545 5.189146 5.422271 4.155346 4.672535 7 N 6.496964 5.214899 3.451002 4.009650 4.629231 8 N 5.322983 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629711 4.726402 4.190859 4.239852 10 N 9.323482 14.581654 11.553474 11.685212 11.595348 11 C 7.248672 5.115625 4.649217 4.575084 5.106510 12 C 5.592798 5.283175 4.841935 3.006085 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516649 3.609681 2.356730 2.456670 2.515914 16 C 5.025199 2.342573 3.624909 2.777195 2.478151 17 C 6.312234 1.346576 4.083596 4.159888 3.808673 18 C 7.045864 2.369229 3.623121 5.046694 4.811163 19 C 6.703977 3.617523 2.370289 4.873352 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652004 4.164048 2.855207 2.971540 23 C 1.682465 8.384749 6.577340 4.416873 4.349663 24 C 2.556178 8.525369 6.045845 4.883217 4.854747 25 C 3.983754 9.747540 7.049337 6.339126 6.286189 26 C 4.667259 10.814876 8.398730 7.279535 7.192881 27 C 6.042411 11.987742 9.412369 8.616457 8.521826 28 C 6.745811 12.197499 9.268763 9.106743 9.029345 29 C 6.300484 11.268450 8.069662 8.381694 8.332985 30 C 4.996058 10.016078 6.868882 7.002110 6.969847 31 C 8.168032 13.504369 10.512573 10.529585 10.444559 32 H 8.278354 5.361526 5.196854 5.586911 6.053722 33 H 5.056294 5.667668 5.461958 2.687076 3.342789 34 H 4.735088 2.552499 4.517658 2.433095 1.977434 35 H 8.033527 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646560 37 H 2.413313 9.150679 7.641181 5.187370 5.075188 38 H 4.375172 10.844568 8.778130 7.119591 7.019213 39 H 6.725655 12.838012 10.434146 9.396029 9.285065 40 H 7.133312 11.627278 8.204769 9.012854 8.976897 41 H 4.949786 9.352128 5.932659 6.575013 6.575283 42 H 4.902220 6.217149 2.327877 3.293076 4.057600 43 H 3.936371 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853658 4.624189 12.016695 16 C 4.132147 3.710230 3.436278 5.559804 12.870896 17 C 4.744898 4.273130 4.387958 6.599950 13.659970 18 C 5.447328 4.458820 4.869540 6.839213 13.634644 19 C 5.504070 3.999282 4.453252 6.129402 12.869563 20 C 4.924739 3.311681 3.460416 5.026436 12.078991 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751061 24 C 8.858943 7.980222 7.011382 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292253 10.453031 9.461612 3.706819 4.818507 27 C 12.604962 11.666316 10.724300 4.845299 3.498960 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125143 10.815588 10.099403 4.204245 3.501430 30 C 10.757314 9.499552 8.751131 2.823045 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622163 14.075215 34 H 3.980591 4.113955 3.584929 5.766842 13.099563 35 H 6.247488 5.347677 5.870931 7.760536 14.301565 36 H 6.177943 4.665932 4.142966 2.547223 9.700474 37 H 9.214768 8.859630 7.686008 3.330747 7.686277 38 H 11.155656 10.523692 9.440557 4.061914 5.615964 39 H 13.413387 12.575767 11.583506 5.805087 3.479377 40 H 12.606748 11.149171 10.543076 4.840772 3.482956 41 H 10.143378 8.742545 8.102381 2.460191 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001487 3.235007 2.078150 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657574 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417544 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581346 2.557865 3.598975 23 C 8.806244 7.219097 5.638878 4.715266 5.817289 24 C 8.978289 7.630361 5.692624 4.776313 5.735547 25 C 10.332507 9.055300 7.011591 6.142262 7.006710 26 C 11.456627 10.036584 8.126095 7.271986 8.210280 27 C 12.712943 11.355740 9.360286 8.528434 9.402718 28 C 12.953871 11.779710 9.619586 8.810673 9.554593 29 C 11.977193 10.962703 8.704446 7.910418 8.548422 30 C 10.638969 9.592494 7.365543 6.540516 7.221707 31 C 14.322545 13.186877 10.991160 10.203523 10.906537 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493367 3.788608 2.786636 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663324 37 H 9.648175 7.950155 6.547645 5.658867 6.776457 38 H 11.446816 9.881638 8.164347 7.315456 8.345306 39 H 13.589731 12.147464 10.237254 9.412689 10.330599 40 H 12.350560 11.491288 9.156506 8.403662 8.920464 41 H 9.916867 9.034386 6.731692 5.930816 6.489242 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480520 5.650866 6.067881 5.468178 4.272724 23 C 6.412592 7.605932 8.200550 7.762838 6.632993 24 C 6.523800 7.609646 7.973393 7.367840 6.278666 25 C 7.825342 8.822355 9.066342 8.400010 7.389378 26 C 8.938898 9.972417 10.310316 9.714106 8.695070 27 C 10.161161 11.131913 11.379106 10.738959 9.776891 28 C 10.400110 11.269749 11.346636 10.612504 9.732245 29 C 9.466691 10.272045 10.234265 9.428495 8.590213 30 C 8.145302 9.007753 9.037821 8.250183 7.342850 31 C 11.757838 12.579556 12.595320 11.841706 11.014334 32 H 4.716272 4.828583 5.022175 4.980113 4.792476 33 H 4.038725 5.140993 6.065573 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266691 8.466014 9.139050 8.772154 7.657690 38 H 8.977711 10.079472 10.555288 10.047934 8.986056 39 H 11.037506 12.032343 12.339934 11.742592 10.769498 40 H 9.884106 10.591989 10.414466 9.544378 8.797487 41 H 7.484913 8.279051 8.195793 7.334327 6.465827 42 H 4.063485 5.010440 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500534 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823067 9.943981 11.274489 33 H 4.641713 5.310358 6.705438 7.293079 8.742448 34 H 3.872022 4.586402 6.223318 6.563968 7.929507 35 H 6.001623 7.057908 9.137992 8.878779 9.910487 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931842 38 H 6.189521 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462720 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077345 5.891519 7.085110 43 H 2.822327 3.551089 5.273399 5.467321 6.788726 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432396 13.669267 13.856632 12.833645 11.512447 33 H 9.611146 10.960860 11.502312 10.794609 9.422753 34 H 8.928016 10.205461 10.584656 9.764537 8.423520 35 H 11.150062 12.173080 12.087969 10.959488 9.817797 36 H 6.237206 7.306140 7.293621 6.204547 4.908583 37 H 2.875620 4.205863 5.250778 5.290066 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282705 9.431406 9.542931 8.529029 7.244374 43 H 7.790609 9.043853 9.407602 8.602464 7.276780 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969138 4.998871 3.573112 0.000000 35 H 13.293216 5.619044 7.026576 4.250620 0.000000 36 H 8.609273 6.642659 5.407001 4.508190 5.822334 37 H 6.581017 10.682492 7.331702 6.968880 10.060728 38 H 4.567524 12.456753 9.351175 8.837690 11.423227 39 H 2.664813 14.566904 11.687098 11.013783 13.134819 40 H 2.667191 13.153027 11.410752 10.281919 11.082042 41 H 4.584258 10.742750 8.974728 7.876862 8.962879 42 H 10.865347 4.577599 3.827571 4.525552 6.132076 43 H 10.783306 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589025 2.203980 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527477 6.311464 4.945257 4.291012 0.000000 41 H 4.100971 4.784406 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449399 10.359982 8.868521 43 H 3.377195 6.095171 7.739827 9.860248 9.135329 41 42 43 41 H 0.000000 42 H 6.509001 0.000000 43 H 6.764783 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065617875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713556876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2695 2468. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 Conv=0.80D-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 -0.000000610 -0.000000159 -0.000000355 2 9 -0.000001840 0.000001774 0.000000704 3 9 0.000000315 -0.000000003 0.000000129 4 8 -0.000001243 0.000000050 -0.000000467 5 1 -0.000001321 0.000000428 -0.000000194 6 7 -0.000002246 -0.000000185 -0.000001072 7 7 -0.000001133 -0.000000329 -0.000000744 8 7 -0.000001242 -0.000000438 -0.000000868 9 7 0.000000633 -0.000000240 0.000000131 10 7 0.000003494 -0.000000540 0.000000970 11 6 -0.000001751 -0.000000193 -0.000000872 12 6 -0.000001903 -0.000000348 -0.000001065 13 6 -0.000000688 -0.000000555 -0.000000736 14 6 -0.000000686 -0.000000050 -0.000000288 15 6 -0.000000669 0.000000477 0.000000124 16 6 -0.000001252 0.000000908 0.000000247 17 6 -0.000001302 0.000001326 0.000000580 18 6 -0.000000778 0.000001339 0.000000782 19 6 -0.000000176 0.000001034 0.000000693 20 6 -0.000000180 0.000000430 0.000000322 21 6 -0.000000049 -0.000000115 -0.000000082 22 6 0.000000044 -0.000000136 -0.000000116 23 6 -0.000000021 -0.000000221 -0.000000222 24 6 0.000000620 -0.000000237 0.000000023 25 6 0.000001227 -0.000000325 0.000000235 26 6 0.000001237 -0.000000400 0.000000123 27 6 0.000001821 -0.000000543 0.000000338 28 6 0.000002410 -0.000000442 0.000000593 29 6 0.000002417 -0.000000295 0.000000638 30 6 0.000001827 -0.000000317 0.000000491 31 6 0.000002959 -0.000000432 0.000000968 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002105 -0.000000391 -0.000001184 34 1 -0.000001690 0.000000931 0.000000076 35 1 -0.000000780 0.000001753 0.000001106 36 1 0.000000414 -0.000000146 0.000000055 37 1 -0.000000166 -0.000000258 -0.000000313 38 1 0.000000771 -0.000000424 -0.000000037 39 1 0.000001802 -0.000000537 0.000000317 40 1 0.000002858 -0.000000300 0.000000926 41 1 0.000001815 -0.000000218 0.000000581 42 1 -0.000000234 -0.000000700 -0.000000671 43 1 -0.000000753 -0.000000888 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003494 RMS 0.000001012 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 0.000000018 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= -1.32D-11 DEPred=-1.96D-12 R= 6.73D+00 Trust test= 6.73D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00098 0.00336 0.00564 0.00632 0.01026 Eigenvalues --- 0.01189 0.01241 0.01509 0.01635 0.01846 Eigenvalues --- 0.01878 0.01907 0.02031 0.02096 0.02114 Eigenvalues --- 0.02129 0.02146 0.02182 0.02190 0.02203 Eigenvalues --- 0.02232 0.02243 0.02255 0.02269 0.02295 Eigenvalues --- 0.02373 0.02477 0.02485 0.02509 0.02600 Eigenvalues --- 0.02710 0.03592 0.04717 0.05350 0.05537 Eigenvalues --- 0.05954 0.06045 0.06573 0.07269 0.07449 Eigenvalues --- 0.07908 0.08249 0.09245 0.12279 0.12898 Eigenvalues --- 0.14710 0.15454 0.15868 0.15936 0.15993 Eigenvalues --- 0.16006 0.16010 0.16019 0.16046 0.16135 Eigenvalues --- 0.16187 0.16698 0.20161 0.21925 0.22055 Eigenvalues --- 0.22849 0.22995 0.23357 0.23686 0.23804 Eigenvalues --- 0.24010 0.24343 0.24788 0.24900 0.24995 Eigenvalues --- 0.25167 0.25615 0.25858 0.26353 0.26924 Eigenvalues --- 0.28573 0.30086 0.33254 0.33817 0.34866 Eigenvalues --- 0.34905 0.35459 0.35562 0.35807 0.35872 Eigenvalues --- 0.35906 0.35941 0.35961 0.36127 0.36354 Eigenvalues --- 0.36452 0.36512 0.36919 0.38207 0.40758 Eigenvalues --- 0.41337 0.41642 0.42223 0.42711 0.42981 Eigenvalues --- 0.44073 0.45074 0.45584 0.46219 0.46560 Eigenvalues --- 0.46719 0.47217 0.47630 0.47809 0.50019 Eigenvalues --- 0.50565 0.52408 0.52543 0.53034 0.53418 Eigenvalues --- 0.53586 0.54527 0.54915 0.56974 0.57214 Eigenvalues --- 0.60931 0.66720 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.81439586D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.79302905D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 -0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30058 0.00000 0.00000 0.00000 0.00000 1.30059 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0.00000 0.00793 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08056 0.00000 0.00000 0.00003 0.00003 -3.08053 D80 0.06185 0.00000 0.00000 0.00003 0.00003 0.06188 D81 0.07223 0.00000 0.00000 0.00003 0.00003 0.07226 D82 -3.06854 0.00000 0.00000 0.00003 0.00003 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.701141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234377 5.337686 7.762970 2 9 0 -0.207795 7.359461 1.446854 3 9 0 3.021752 10.099790 4.842649 4 8 0 2.777988 5.894571 5.090832 5 1 0 1.833351 5.707146 5.031703 6 7 0 4.858083 6.236907 1.509923 7 7 0 4.811949 8.239432 2.552738 8 7 0 4.709558 7.232482 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152251 9.184175 15.913788 11 6 0 4.902507 7.589912 1.410665 12 6 0 4.726637 6.050752 2.807212 13 6 0 4.458338 7.509247 4.837491 14 6 0 2.967649 7.287504 5.177276 15 6 0 2.070907 8.054739 4.158663 16 6 0 1.280508 7.344788 3.255829 17 6 0 0.549343 8.051941 2.318908 18 6 0 0.526665 9.444753 2.298544 19 6 0 1.345492 10.136888 3.167224 20 6 0 2.114424 9.440423 4.052143 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783838 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081137 26 6 0 1.071511 6.440559 12.146429 27 6 0 0.704707 6.915509 13.391586 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737112 9.179101 12.527193 30 6 0 1.103344 8.694032 11.286647 31 6 0 0.155965 8.783329 14.871028 32 1 0 5.010967 8.109744 0.473432 33 1 0 4.644205 5.110460 3.323694 34 1 0 1.264707 6.266232 3.222196 35 1 0 -0.175265 9.935771 1.631996 36 1 0 2.629785 8.888796 6.625503 37 1 0 1.621439 4.624661 9.985578 38 1 0 1.203501 5.376451 12.014784 39 1 0 0.550288 6.231388 14.212743 40 1 0 0.605471 10.239818 12.682309 41 1 0 1.261018 9.371719 10.461030 42 1 0 4.739389 8.538927 5.022768 43 1 0 5.050552 6.842211 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443823 4.554488 0.964864 0.000000 6 N 6.840543 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629232 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629715 4.726402 4.190859 4.239853 10 N 9.323481 14.581662 11.553475 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268502 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356730 2.456670 2.515914 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083596 4.159888 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384754 6.577339 4.416873 4.349665 24 C 2.556178 8.525374 6.045844 4.883217 4.854749 25 C 3.983754 9.747546 7.049337 6.339125 6.286190 26 C 4.667258 10.814894 8.398728 7.279535 7.192887 27 C 6.042411 11.987759 9.412368 8.616456 8.521831 28 C 6.745810 12.197505 9.268763 9.106743 9.029346 29 C 6.300484 11.268445 8.069664 8.381694 8.332981 30 C 4.996057 10.016072 6.868883 7.002110 6.969843 31 C 8.168031 13.504376 10.512574 10.529585 10.444560 32 H 8.278353 5.361525 5.196857 5.586911 6.053723 33 H 5.056291 5.667666 5.461959 2.687075 3.342788 34 H 4.735091 2.552499 4.517658 2.433095 1.977435 35 H 8.033530 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150685 7.641180 5.187371 5.075190 38 H 4.375172 10.844595 8.778126 7.119591 7.019223 39 H 6.725654 12.838036 10.434143 9.396029 9.285073 40 H 7.133311 11.627266 8.204773 9.012854 8.976891 41 H 4.949785 9.352111 5.932662 6.575012 6.575275 42 H 4.902218 6.217148 2.327878 3.293076 4.057600 43 H 3.936368 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877695 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853657 4.624190 12.016698 16 C 4.132146 3.710229 3.436277 5.559807 12.870901 17 C 4.744897 4.273130 4.387957 6.599953 13.659976 18 C 5.447328 4.458820 4.869539 6.839216 13.634651 19 C 5.504071 3.999282 4.453252 6.129404 12.869568 20 C 4.924740 3.311682 3.460417 5.026437 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858942 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292248 10.453025 9.461604 3.706818 4.818507 27 C 12.604957 11.666312 10.724294 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045174 2.586923 29 C 12.125146 10.815592 10.099406 4.204246 3.501431 30 C 10.757317 9.499557 8.751135 2.823046 4.819460 31 C 14.391432 13.180072 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760541 14.301574 36 H 6.177944 4.665933 4.142966 2.547222 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686275 38 H 11.155647 10.523682 9.440544 4.061912 5.615965 39 H 13.413380 12.575759 11.583496 5.805087 3.479377 40 H 12.606753 11.149180 10.543084 4.840773 3.482956 41 H 10.143384 8.742555 8.102390 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235006 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263239 4.456835 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638875 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776313 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456622 10.036577 8.126086 7.271984 8.210285 27 C 12.712939 11.355734 9.360278 8.528433 9.402724 28 C 12.953871 11.779709 9.619584 8.810673 9.554595 29 C 11.977197 10.962706 8.704450 7.910419 8.548421 30 C 10.638973 9.592497 7.365549 6.540517 7.221706 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776459 38 H 11.446808 9.881627 8.164332 7.315453 8.345314 39 H 13.589725 12.147455 10.237242 9.412687 10.330606 40 H 12.350566 11.491293 9.156515 8.403664 8.920461 41 H 9.916874 9.034393 6.731704 5.930818 6.489237 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468179 4.272724 23 C 6.412596 7.605936 8.200554 7.762841 6.632995 24 C 6.523804 7.609650 7.973398 7.367843 6.278667 25 C 7.825346 8.822360 9.066347 8.400014 7.389380 26 C 8.938909 9.972431 10.310329 9.714115 8.695075 27 C 10.161171 11.131927 11.379119 10.738969 9.776895 28 C 10.400114 11.269755 11.346642 10.612508 9.732247 29 C 9.466688 10.272041 10.234263 9.428494 8.590213 30 C 8.145298 9.007748 9.037817 8.250181 7.342849 31 C 11.757842 12.579562 12.595327 11.841711 11.014337 32 H 4.716272 4.828583 5.022176 4.980115 4.792478 33 H 4.038723 5.140992 6.065572 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266694 8.466018 9.139054 8.772157 7.657692 38 H 8.977727 10.079493 10.555307 10.047947 8.986062 39 H 11.037520 12.032362 12.339952 11.742605 10.769504 40 H 9.884099 10.591979 10.414457 9.544373 8.797485 41 H 7.484902 8.279036 8.195779 7.334318 6.465823 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396538 6.315679 5.203213 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705434 7.293076 8.742445 34 H 3.872023 4.586404 6.223321 6.563971 7.929511 35 H 6.001625 7.057910 9.137997 8.878784 9.910494 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830578 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891517 7.085108 43 H 2.822327 3.551087 5.273395 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856633 12.833649 11.512451 33 H 9.611138 10.960853 11.502309 10.794611 9.422755 34 H 8.928026 10.205471 10.584660 9.764534 8.423515 35 H 11.150079 12.173096 12.087977 10.959485 9.817792 36 H 6.237204 7.306138 7.293622 6.204550 4.908586 37 H 2.875619 4.205862 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282695 9.431398 9.542929 8.529036 7.244382 43 H 7.790596 9.043841 9.407599 8.602469 7.276786 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998870 3.573110 0.000000 35 H 13.293224 5.619044 7.026575 4.250620 0.000000 36 H 8.609274 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331699 6.968884 10.060733 38 H 4.567524 12.456745 9.351163 8.837707 11.423252 39 H 2.664813 14.566900 11.687088 11.013797 13.134842 40 H 2.667191 13.153034 11.410757 10.281912 11.082031 41 H 4.584259 10.742757 8.974734 7.876851 8.962863 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783303 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527481 6.311461 4.945258 4.291012 0.000000 41 H 4.100976 4.784403 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449382 10.359969 8.868533 43 H 3.377195 6.095168 7.739805 9.860231 9.135341 41 42 43 41 H 0.000000 42 H 6.509017 0.000000 43 H 6.764799 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): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064917256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712856258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000024 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1900 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 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 -0.000000590 -0.000000151 -0.000000411 2 9 -0.000001815 0.000001796 0.000000731 3 9 0.000000330 0.000000005 0.000000133 4 8 -0.000001241 0.000000047 -0.000000459 5 1 -0.000001329 0.000000422 -0.000000192 6 7 -0.000002258 -0.000000189 -0.000001090 7 7 -0.000001126 -0.000000355 -0.000000731 8 7 -0.000001251 -0.000000433 -0.000000878 9 7 0.000000652 -0.000000162 0.000000006 10 7 0.000003483 -0.000000524 0.000001011 11 6 -0.000001756 -0.000000171 -0.000000885 12 6 -0.000001880 -0.000000332 -0.000001027 13 6 -0.000000697 -0.000000573 -0.000000754 14 6 -0.000000664 0.000000003 -0.000000284 15 6 -0.000000693 0.000000419 0.000000114 16 6 -0.000001277 0.000000944 0.000000215 17 6 -0.000001272 0.000001397 0.000000604 18 6 -0.000000740 0.000001350 0.000000839 19 6 -0.000000242 0.000000860 0.000000626 20 6 -0.000000209 0.000000501 0.000000296 21 6 -0.000000046 -0.000000111 -0.000000117 22 6 0.000000033 -0.000000145 -0.000000083 23 6 -0.000000017 -0.000000293 -0.000000224 24 6 0.000000615 -0.000000244 0.000000057 25 6 0.000001223 -0.000000299 0.000000246 26 6 0.000001194 -0.000000428 0.000000244 27 6 0.000001766 -0.000000317 0.000000395 28 6 0.000002388 -0.000000412 0.000000674 29 6 0.000002398 -0.000000422 0.000000831 30 6 0.000001822 -0.000000221 0.000000553 31 6 0.000003059 -0.000000568 0.000000623 32 1 -0.000001850 -0.000000081 -0.000000830 33 1 -0.000002099 -0.000000393 -0.000001185 34 1 -0.000001687 0.000000934 0.000000079 35 1 -0.000000763 0.000001737 0.000001132 36 1 0.000000410 -0.000000143 0.000000057 37 1 -0.000000172 -0.000000317 -0.000000271 38 1 0.000000753 -0.000000466 -0.000000061 39 1 0.000001791 -0.000000531 0.000000264 40 1 0.000002891 -0.000000335 0.000000904 41 1 0.000001846 -0.000000211 0.000000558 42 1 -0.000000229 -0.000000699 -0.000000672 43 1 -0.000000752 -0.000000887 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000033 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= -1.36D-11 DEPred=-1.70D-12 R= 8.02D+00 Trust test= 8.02D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00376 0.00537 0.00627 0.00993 Eigenvalues --- 0.01179 0.01239 0.01509 0.01632 0.01846 Eigenvalues --- 0.01877 0.01907 0.02025 0.02092 0.02114 Eigenvalues --- 0.02128 0.02148 0.02180 0.02185 0.02199 Eigenvalues --- 0.02232 0.02244 0.02255 0.02269 0.02294 Eigenvalues --- 0.02379 0.02477 0.02485 0.02508 0.02623 Eigenvalues --- 0.02716 0.03604 0.04710 0.05342 0.05549 Eigenvalues --- 0.05857 0.06060 0.06540 0.07336 0.07479 Eigenvalues --- 0.07911 0.08247 0.09234 0.12265 0.12898 Eigenvalues --- 0.14837 0.15490 0.15804 0.15918 0.15993 Eigenvalues --- 0.16007 0.16009 0.16019 0.16044 0.16124 Eigenvalues --- 0.16177 0.16715 0.20168 0.21978 0.22108 Eigenvalues --- 0.22810 0.22992 0.23273 0.23688 0.23813 Eigenvalues --- 0.24019 0.24371 0.24772 0.24877 0.24994 Eigenvalues --- 0.25176 0.25617 0.25858 0.26360 0.26908 Eigenvalues --- 0.28590 0.30095 0.33259 0.33844 0.34782 Eigenvalues --- 0.34897 0.35458 0.35541 0.35798 0.35873 Eigenvalues --- 0.35910 0.35943 0.35958 0.36134 0.36353 Eigenvalues --- 0.36448 0.36518 0.36881 0.37943 0.40736 Eigenvalues --- 0.41425 0.41557 0.42240 0.42795 0.42980 Eigenvalues --- 0.44079 0.45063 0.45601 0.46220 0.46560 Eigenvalues --- 0.46728 0.47219 0.47632 0.47817 0.50016 Eigenvalues --- 0.50546 0.52398 0.52531 0.53038 0.53367 Eigenvalues --- 0.53582 0.54503 0.54939 0.56954 0.57225 Eigenvalues --- 0.60877 0.66264 1.28832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.94742301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26502999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13513 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.00000 -0.00000 -0.00000 0.00792 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00763 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88621 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88945 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06790 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02626 D45 0.09512 -0.00000 0.00000 -0.00001 -0.00001 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00001 -0.00001 1.19472 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00001 -0.00001 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13723 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05982 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 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-0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.763896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234404 5.337686 7.762975 2 9 0 -0.207810 7.359423 1.446879 3 9 0 3.021737 10.099791 4.842641 4 8 0 2.778016 5.894570 5.090836 5 1 0 1.833381 5.707136 5.031711 6 7 0 4.858086 6.236926 1.509915 7 7 0 4.811934 8.239451 2.552728 8 7 0 4.709563 7.232501 3.448179 9 7 0 1.913371 7.710854 8.767357 10 7 0 -0.152269 9.184182 15.913778 11 6 0 4.902492 7.589932 1.410655 12 6 0 4.726653 6.050771 2.807205 13 6 0 4.458348 7.509264 4.837485 14 6 0 2.967663 7.287505 5.177277 15 6 0 2.070906 8.054729 4.158668 16 6 0 1.280507 7.344769 3.255842 17 6 0 0.549328 8.051913 2.318926 18 6 0 0.526636 9.444724 2.298559 19 6 0 1.345463 10.136869 3.167231 20 6 0 2.114409 9.440413 4.052145 21 6 0 2.615268 7.815125 6.503891 22 6 0 2.246381 7.099553 7.624132 23 6 0 1.783858 5.497918 9.376053 24 6 0 1.659229 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081135 26 6 0 1.071425 6.440554 12.146407 27 6 0 0.704616 6.915506 13.391561 28 6 0 0.535420 8.288956 13.586156 29 6 0 0.737191 9.179110 12.527209 30 6 0 1.103427 8.694039 11.286664 31 6 0 0.155951 8.783334 14.871020 32 1 0 5.010938 8.109763 0.473421 33 1 0 4.644236 5.110478 3.323688 34 1 0 1.264716 6.266213 3.222212 35 1 0 -0.175306 9.935734 1.632017 36 1 0 2.629791 8.888797 6.625503 37 1 0 1.621469 4.624659 9.985581 38 1 0 1.203344 5.376439 12.014746 39 1 0 0.550128 6.231380 14.212701 40 1 0 0.605614 10.239833 12.682339 41 1 0 1.261169 9.371730 10.461064 42 1 0 4.739390 8.538946 5.022760 43 1 0 5.050572 6.842233 5.460667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067171 0.000000 3 F 5.641444 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785160 4.443820 4.554488 0.964864 0.000000 6 N 6.840548 5.189149 5.422266 4.155346 4.672533 7 N 6.496966 5.214900 3.450996 4.009649 4.629228 8 N 5.322988 5.310543 3.607580 2.866925 3.620322 9 N 2.596877 7.629699 4.726403 4.190859 4.239851 10 N 9.323483 14.581632 11.553472 11.685212 11.595346 11 C 7.248674 5.115626 4.649211 4.575083 5.106506 12 C 5.592803 5.283179 4.841932 3.006086 3.665724 13 C 4.268509 5.769895 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516645 3.609681 2.356730 2.456670 2.515912 16 C 5.025191 2.342573 3.624909 2.777195 2.478149 17 C 6.312225 1.346576 4.083595 4.159888 3.808671 18 C 7.045856 2.369229 3.623120 5.046694 4.811161 19 C 6.703972 3.617523 2.370289 4.873352 4.830826 20 C 5.533266 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809545 2.853887 2.389925 2.687430 22 C 1.767370 6.651996 4.164049 2.855207 2.971539 23 C 1.682465 8.384733 6.577341 4.416873 4.349660 24 C 2.556178 8.525353 6.045846 4.883217 4.854745 25 C 3.983755 9.747522 7.049338 6.339126 6.286186 26 C 4.667260 10.814835 8.398734 7.279535 7.192870 27 C 6.042412 11.987702 9.412372 8.616456 8.521817 28 C 6.745812 12.197478 9.268762 9.106744 9.029343 29 C 6.300485 11.268452 8.069658 8.381695 8.332991 30 C 4.996059 10.016083 6.868878 7.002111 6.969854 31 C 8.168033 13.504348 10.512572 10.529585 10.444557 32 H 8.278355 5.361526 5.196847 5.586909 6.053717 33 H 5.056301 5.667674 5.461957 2.687079 3.342791 34 H 4.735081 2.552499 4.517659 2.433095 1.977431 35 H 8.033517 2.583158 4.533884 6.084122 5.785653 36 H 3.749742 6.099927 2.190599 3.367873 3.646562 37 H 2.413312 9.150663 7.641182 5.187369 5.075184 38 H 4.375173 10.844510 8.778138 7.119591 7.019194 39 H 6.725656 12.837958 10.434150 9.396028 9.285050 40 H 7.133313 11.627295 8.204762 9.012855 8.976908 41 H 4.949787 9.352156 5.932651 6.575014 6.575299 42 H 4.902224 6.217153 2.327877 3.293076 4.057600 43 H 3.936379 6.635402 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969584 6.877695 6.028363 0.000000 10 N 15.532587 14.284729 13.521746 7.583462 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796605 14.331936 13 C 3.584879 2.424522 1.438707 4.686303 12.113935 14 C 4.257577 3.346012 2.454999 3.765558 11.340362 15 C 4.253078 3.182201 2.853658 4.624184 12.016687 16 C 4.132148 3.710230 3.436281 5.559796 12.870883 17 C 4.744899 4.273130 4.387961 6.599939 13.659952 18 C 5.447329 4.458819 4.869542 6.839202 13.634625 19 C 5.504069 3.999279 4.453252 6.129394 12.869548 20 C 4.924736 3.311677 3.460415 5.026432 12.078983 21 C 5.697433 4.540604 3.750054 2.372089 9.903512 22 C 6.704385 5.796600 4.850106 1.338487 8.877918 23 C 8.477803 7.952548 6.834342 2.298776 7.751063 24 C 8.858946 7.980225 7.011387 1.336340 6.839416 25 C 10.277907 9.278870 8.371230 2.431994 5.371732 26 C 11.292264 10.453043 9.461627 3.706820 4.818507 27 C 12.604971 11.666327 10.724315 4.845300 3.498960 28 C 12.989683 11.833324 11.014452 5.045174 2.586923 29 C 12.125139 10.815579 10.099396 4.204244 3.501430 30 C 10.757309 9.499543 8.751123 2.823043 4.819460 31 C 14.391435 13.180072 12.394424 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862473 16.316180 33 H 2.145784 3.226914 2.126676 6.622168 14.075222 34 H 3.980593 4.113956 3.584933 5.766834 13.099552 35 H 6.247489 5.347677 5.870933 7.760524 14.301540 36 H 6.177941 4.665929 4.142964 2.547223 9.700472 37 H 9.214771 8.859633 7.686013 3.330747 7.686281 38 H 11.155673 10.523713 9.440583 4.061917 5.615964 39 H 13.413400 12.575783 11.583526 5.805089 3.479377 40 H 12.606738 11.149156 10.543062 4.840770 3.482956 41 H 10.143367 8.742526 8.102363 2.460188 5.636051 42 H 4.201603 2.489179 2.046214 4.763835 11.956544 43 H 4.001486 3.235007 2.078149 4.640121 11.908896 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245288 3.200125 1.544920 0.000000 15 C 3.973096 3.591002 2.541299 1.558964 0.000000 16 C 4.072296 3.708319 3.553495 2.557672 1.394227 17 C 4.470841 4.657577 4.681671 3.821366 2.387438 18 C 4.834950 5.423816 5.064633 4.347324 2.788703 19 C 4.714330 5.315850 4.402739 3.845867 2.417545 20 C 4.263233 4.456834 3.136901 2.574680 1.390453 21 C 5.587769 4.608295 2.503479 1.470534 2.419465 22 C 6.775153 5.518557 3.581349 2.557865 3.598971 23 C 8.806246 7.219103 5.638884 4.715266 5.817283 24 C 8.978290 7.630366 5.692630 4.776313 5.735541 25 C 10.332508 9.055305 7.011597 6.142262 7.006703 26 C 11.456636 10.036598 8.126114 7.271988 8.210267 27 C 12.712951 11.355753 9.360303 8.528436 9.402706 28 C 12.953871 11.779715 9.619592 8.810673 9.554586 29 C 11.977186 10.962700 8.704439 7.910415 8.548421 30 C 10.638962 9.592490 7.365535 6.540514 7.221707 31 C 14.322544 13.186881 10.991165 10.203522 10.906530 32 H 1.077216 3.125191 4.439708 5.193972 4.714644 33 H 3.142306 1.075963 2.842588 3.314534 3.998479 34 H 4.274036 3.493372 3.788610 2.786637 2.173864 35 H 5.597840 6.364213 6.134617 5.427729 3.868800 36 H 5.834969 5.199098 2.905812 2.185326 2.663324 37 H 9.648177 7.950160 6.547650 5.658867 6.776451 38 H 11.446833 9.881661 8.164378 7.315461 8.345290 39 H 13.589743 12.147482 10.237278 9.412692 10.330583 40 H 12.350547 11.491278 9.156490 8.403658 8.920467 41 H 9.916852 9.034374 6.731670 5.930811 6.489249 42 H 3.738252 3.331646 1.083309 2.174626 2.846388 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391907 2.716884 2.365609 1.363598 0.000000 21 C 3.542971 4.673127 4.970191 4.258662 2.983871 22 C 4.480514 5.650858 6.067873 5.468172 4.272720 23 C 6.412582 7.605919 8.200538 7.762830 6.632989 24 C 6.523790 7.609632 7.973380 7.367831 6.278660 25 C 7.825330 8.822340 9.066326 8.399999 7.389372 26 C 8.938873 9.972384 10.310283 9.714084 8.695059 27 C 10.161137 11.131881 11.379073 10.738937 9.776879 28 C 10.400098 11.269732 11.346618 10.612490 9.732237 29 C 9.466691 10.272045 10.234264 9.428493 8.590211 30 C 8.145305 9.007757 9.037824 8.250184 7.342849 31 C 11.757825 12.579538 12.595301 11.841691 11.014325 32 H 4.716270 4.828581 5.022172 4.980108 4.792471 33 H 4.038730 5.140998 6.065576 6.014232 5.067447 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855441 4.843012 3.894461 2.681804 37 H 7.266680 8.466000 9.139037 8.772145 7.657686 38 H 8.977676 10.079426 10.555244 10.047906 8.986042 39 H 11.037475 12.032300 12.339891 11.742564 10.769484 40 H 9.884115 10.592002 10.414477 9.544384 8.797488 41 H 7.484930 8.279073 8.195814 7.334340 6.465832 42 H 4.063488 5.010443 5.097941 4.185103 2.940282 43 H 4.396270 5.620948 6.102285 5.462811 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009232 4.718662 3.011807 2.500535 1.397170 27 C 7.204158 5.972784 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203216 4.252525 2.784811 29 C 6.455074 5.535556 4.957466 3.746600 2.414207 30 C 5.092452 4.154861 3.785315 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495585 7.732786 9.823067 9.943981 11.274488 33 H 4.641715 5.310362 6.705446 7.293086 8.742455 34 H 3.872020 4.586396 6.223307 6.563958 7.929497 35 H 6.001620 7.057899 9.137977 8.878763 9.910469 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825855 3.477363 1.077254 2.228795 2.931844 38 H 6.189526 4.830584 2.704524 2.735815 2.158879 39 H 8.136264 6.858589 5.045118 4.639514 3.393916 40 H 6.934777 6.175673 5.899622 4.611858 3.394842 41 H 4.462715 3.765849 4.056708 2.659370 2.141743 42 H 2.688785 3.879959 6.077351 5.891525 7.085116 43 H 2.822329 3.551095 5.273410 5.467331 6.788737 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784388 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432402 13.669272 13.856630 12.833636 11.512439 33 H 9.611162 10.960875 11.502319 10.794608 9.422751 34 H 8.927991 10.205437 10.584645 9.764539 8.423524 35 H 11.150023 12.173040 12.087947 10.959486 9.817799 36 H 6.237209 7.306142 7.293620 6.204543 4.908579 37 H 2.875620 4.205864 5.250782 5.290071 4.303608 38 H 1.080314 2.124400 3.376123 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282727 9.431426 9.542936 8.529019 7.244362 43 H 7.790640 9.043880 9.407613 8.602457 7.276770 31 32 33 34 35 31 C 0.000000 32 H 15.209058 0.000000 33 H 12.921898 4.153819 0.000000 34 H 11.969127 4.998871 3.573119 0.000000 35 H 13.293192 5.619042 7.026581 4.250620 0.000000 36 H 8.609271 6.642655 5.407002 4.508189 5.822332 37 H 6.581021 10.682493 7.331709 6.968869 10.060713 38 H 4.567523 12.456766 9.351201 8.837654 11.423174 39 H 2.664813 14.566914 11.687119 11.013751 13.134767 40 H 2.667191 13.153014 11.410745 10.281930 11.082055 41 H 4.584258 10.742735 8.974718 7.876880 8.962903 42 H 10.865352 4.577600 3.827570 4.525555 6.132079 43 H 10.783317 5.145953 2.780425 4.435672 7.179005 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589033 2.203976 0.000000 39 H 8.303761 4.647351 2.447167 0.000000 40 H 6.527469 6.311469 4.945257 4.291012 0.000000 41 H 4.100961 4.784411 4.287147 4.943901 2.473341 42 H 2.672375 7.047885 8.449435 10.360010 8.868499 43 H 3.377195 6.095181 7.739875 9.860286 9.135310 41 42 43 41 H 0.000000 42 H 6.508971 0.000000 43 H 6.764755 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): 0.3355173 0.0584718 0.0557015 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6068398228 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5716337207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000071 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2129 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 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 -0.000000642 -0.000000186 -0.000000295 2 9 -0.000001825 0.000001781 0.000000714 3 9 0.000000365 0.000000029 0.000000180 4 8 -0.000001248 -0.000000031 -0.000000494 5 1 -0.000001315 0.000000435 -0.000000187 6 7 -0.000002170 -0.000000181 -0.000001092 7 7 -0.000001133 -0.000000381 -0.000000755 8 7 -0.000001256 -0.000000504 -0.000000872 9 7 0.000000672 -0.000000267 0.000000106 10 7 0.000003501 -0.000000540 0.000000976 11 6 -0.000001776 -0.000000132 -0.000000914 12 6 -0.000001964 -0.000000312 -0.000001011 13 6 -0.000000684 -0.000000580 -0.000000692 14 6 -0.000000723 0.000000076 -0.000000256 15 6 -0.000000632 0.000000361 0.000000109 16 6 -0.000001256 0.000000948 0.000000202 17 6 -0.000001305 0.000001341 0.000000578 18 6 -0.000000797 0.000001290 0.000000777 19 6 -0.000000193 0.000001104 0.000000676 20 6 -0.000000199 0.000000398 0.000000286 21 6 -0.000000042 -0.000000194 -0.000000110 22 6 0.000000062 -0.000000066 -0.000000072 23 6 -0.000000001 -0.000000230 -0.000000294 24 6 0.000000592 -0.000000226 0.000000047 25 6 0.000001228 -0.000000318 0.000000234 26 6 0.000001247 -0.000000431 0.000000107 27 6 0.000001821 -0.000000532 0.000000363 28 6 0.000002422 -0.000000467 0.000000582 29 6 0.000002408 -0.000000266 0.000000640 30 6 0.000001825 -0.000000322 0.000000472 31 6 0.000002941 -0.000000424 0.000000970 32 1 -0.000001845 -0.000000087 -0.000000832 33 1 -0.000002122 -0.000000390 -0.000001174 34 1 -0.000001685 0.000000943 0.000000111 35 1 -0.000000774 0.000001755 0.000001109 36 1 0.000000399 -0.000000129 0.000000059 37 1 -0.000000175 -0.000000240 -0.000000314 38 1 0.000000783 -0.000000417 -0.000000041 39 1 0.000001804 -0.000000539 0.000000311 40 1 0.000002860 -0.000000300 0.000000922 41 1 0.000001810 -0.000000217 0.000000584 42 1 -0.000000237 -0.000000683 -0.000000664 43 1 -0.000000742 -0.000000870 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000029 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= 2.73D-11 DEPred=-1.76D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00353 0.00553 0.00635 0.01033 Eigenvalues --- 0.01189 0.01238 0.01510 0.01637 0.01846 Eigenvalues --- 0.01880 0.01908 0.02032 0.02096 0.02114 Eigenvalues --- 0.02129 0.02151 0.02182 0.02189 0.02206 Eigenvalues --- 0.02232 0.02244 0.02255 0.02270 0.02295 Eigenvalues --- 0.02380 0.02479 0.02485 0.02509 0.02621 Eigenvalues --- 0.02715 0.03614 0.04716 0.05351 0.05540 Eigenvalues --- 0.05961 0.06048 0.06568 0.07309 0.07488 Eigenvalues --- 0.07912 0.08248 0.09246 0.12279 0.12896 Eigenvalues --- 0.14732 0.15466 0.15865 0.15930 0.15993 Eigenvalues --- 0.16006 0.16009 0.16019 0.16049 0.16136 Eigenvalues --- 0.16191 0.16712 0.20185 0.21958 0.22083 Eigenvalues --- 0.22850 0.22991 0.23318 0.23687 0.23812 Eigenvalues --- 0.24019 0.24353 0.24788 0.24884 0.24994 Eigenvalues --- 0.25168 0.25610 0.25859 0.26356 0.26926 Eigenvalues --- 0.28581 0.30102 0.33260 0.33887 0.34880 Eigenvalues --- 0.34906 0.35460 0.35563 0.35806 0.35873 Eigenvalues --- 0.35907 0.35942 0.35960 0.36130 0.36358 Eigenvalues --- 0.36451 0.36520 0.36907 0.38169 0.40753 Eigenvalues --- 0.41358 0.41620 0.42230 0.42775 0.42981 Eigenvalues --- 0.44120 0.45057 0.45586 0.46221 0.46570 Eigenvalues --- 0.46725 0.47218 0.47630 0.47818 0.50014 Eigenvalues --- 0.50557 0.52389 0.52536 0.53018 0.53342 Eigenvalues --- 0.53578 0.54516 0.54943 0.56956 0.57255 Eigenvalues --- 0.60922 0.66692 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.07843519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07387711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13513 0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35489 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44713 0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00792 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08213 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0.09512 0.00000 0.00000 0.00001 0.00001 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00001 0.00001 -1.96294 D48 1.19472 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00001 0.00001 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05982 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 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D82 -3.06860 0.00000 0.00000 0.00006 0.00006 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00845 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.365774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359449 1.446856 3 9 0 3.021744 10.099791 4.842647 4 8 0 2.777994 5.894571 5.090833 5 1 0 1.833358 5.707144 5.031705 6 7 0 4.858086 6.236912 1.509923 7 7 0 4.811946 8.239437 2.552737 8 7 0 4.709559 7.232488 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589918 1.410663 12 6 0 4.726642 6.050758 2.807212 13 6 0 4.458339 7.509252 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344782 3.255830 17 6 0 0.549341 8.051933 2.318910 18 6 0 0.526657 9.444744 2.298545 19 6 0 1.345482 10.136882 3.167224 20 6 0 2.114418 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071487 6.440557 12.146423 27 6 0 0.704682 6.915508 13.391579 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737136 9.179104 12.527199 30 6 0 1.103368 8.694034 11.286653 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109749 0.473430 33 1 0 4.644213 5.110465 3.323694 34 1 0 1.264711 6.266226 3.222198 35 1 0 -0.175275 9.935759 1.631997 36 1 0 2.629783 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203457 5.376447 12.014773 39 1 0 0.550244 6.231385 14.212732 40 1 0 0.605514 10.239822 12.682319 41 1 0 1.261062 9.371722 10.461041 42 1 0 4.739387 8.538934 5.022766 43 1 0 5.050556 6.842219 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496964 5.214897 3.451004 4.009650 4.629231 8 N 5.322983 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239854 10 N 9.323481 14.581660 11.553473 11.685212 11.595349 11 C 7.248672 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665723 13 C 4.268504 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516649 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577338 4.416873 4.349664 24 C 2.556178 8.525372 6.045843 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339126 6.286190 26 C 4.667258 10.814881 8.398728 7.279534 7.192883 27 C 6.042411 11.987748 9.412368 8.616456 8.521828 28 C 6.745811 12.197503 9.268762 9.106743 9.029346 29 C 6.300484 11.268453 8.069661 8.381694 8.332985 30 C 4.996058 10.016080 6.868881 7.002110 6.969848 31 C 8.168032 13.504374 10.512572 10.529585 10.444560 32 H 8.278354 5.361524 5.196857 5.586911 6.053722 33 H 5.056293 5.667666 5.461959 2.687075 3.342788 34 H 4.735089 2.552499 4.517659 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084122 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150681 7.641180 5.187370 5.075189 38 H 4.375172 10.844574 8.778128 7.119590 7.019215 39 H 6.725654 12.838019 10.434144 9.396028 9.285067 40 H 7.133312 11.627280 8.204769 9.012854 8.976897 41 H 4.949786 9.352129 5.932658 6.575013 6.575284 42 H 4.902220 6.217148 2.327878 3.293076 4.057600 43 H 3.936371 6.635401 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504072 3.999283 4.453252 6.129403 12.869566 20 C 4.924740 3.311682 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477799 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292252 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125143 10.815588 10.099403 4.204245 3.501431 30 C 10.757314 9.499552 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113953 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665932 4.142966 2.547222 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155653 10.523689 9.440554 4.061914 5.615965 39 H 13.413385 12.575765 11.583503 5.805087 3.479377 40 H 12.606749 11.149173 10.543077 4.840773 3.482956 41 H 10.143379 8.742547 8.102382 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126092 7.271985 8.210281 27 C 12.712942 11.355738 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704446 7.910418 8.548423 30 C 10.638970 9.592494 7.365543 6.540517 7.221708 31 C 14.322544 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274033 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199098 2.905812 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446814 9.881635 8.164343 7.315455 8.345308 39 H 13.589729 12.147461 10.237251 9.412688 10.330601 40 H 12.350561 11.491288 9.156507 8.403663 8.920465 41 H 9.916868 9.034387 6.731693 5.930816 6.489242 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200551 7.762839 6.632993 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822358 9.066344 8.400012 7.389379 26 C 8.938902 9.972421 10.310320 9.714109 8.695071 27 C 10.161164 11.131918 11.379110 10.738962 9.776892 28 C 10.400113 11.269753 11.346639 10.612506 9.732246 29 C 9.466693 10.272047 10.234268 9.428497 8.590214 30 C 8.145304 9.007755 9.037823 8.250185 7.342851 31 C 11.757841 12.579560 12.595325 11.841709 11.014335 32 H 4.716271 4.828582 5.022176 4.980115 4.792477 33 H 4.038723 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657690 38 H 8.977715 10.079477 10.555292 10.047937 8.986057 39 H 11.037510 12.032348 12.339939 11.742595 10.769500 40 H 9.884107 10.591991 10.414468 9.544380 8.797488 41 H 7.484913 8.279051 8.195793 7.334327 6.465827 42 H 4.063484 5.010439 5.097938 4.185100 2.940281 43 H 4.396268 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563970 7.929510 35 H 6.001624 7.057909 9.137994 8.878781 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273398 5.467319 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432395 13.669266 13.856632 12.833646 11.512448 33 H 9.611143 10.960857 11.502310 10.794608 9.422752 34 H 8.928019 10.205465 10.584659 9.764539 8.423521 35 H 11.150067 12.173085 12.087974 10.959491 9.817799 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282703 9.431404 9.542930 8.529029 7.244375 43 H 7.790605 9.043849 9.407600 8.602463 7.276779 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293221 5.619044 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407000 4.508190 5.822335 37 H 6.581016 10.682492 7.331701 6.968882 10.060730 38 H 4.567524 12.456751 9.351171 8.837694 11.423233 39 H 2.664813 14.566903 11.687095 11.013787 13.134825 40 H 2.667191 13.153029 11.410752 10.281921 11.082044 41 H 4.584259 10.742751 8.974728 7.876863 8.962880 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672376 7.047879 8.449395 10.359979 8.868522 43 H 3.377194 6.095170 7.739822 9.860243 9.135329 41 42 43 41 H 0.000000 42 H 6.509003 0.000000 43 H 6.764784 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065357674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713296674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000052 0.000029 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2903 916. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.23D-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 -0.000000592 -0.000000182 -0.000000406 2 9 -0.000001828 0.000001786 0.000000708 3 9 0.000000274 -0.000000037 0.000000077 4 8 -0.000001259 0.000000035 -0.000000448 5 1 -0.000001315 0.000000428 -0.000000195 6 7 -0.000002287 -0.000000182 -0.000001058 7 7 -0.000001111 -0.000000324 -0.000000757 8 7 -0.000001271 -0.000000427 -0.000000863 9 7 0.000000620 -0.000000216 0.000000091 10 7 0.000003487 -0.000000532 0.000000987 11 6 -0.000001746 -0.000000184 -0.000000872 12 6 -0.000001850 -0.000000374 -0.000001073 13 6 -0.000000702 -0.000000553 -0.000000746 14 6 -0.000000659 -0.000000030 -0.000000302 15 6 -0.000000713 0.000000524 0.000000100 16 6 -0.000001245 0.000000933 0.000000267 17 6 -0.000001308 0.000001302 0.000000584 18 6 -0.000000749 0.000001379 0.000000811 19 6 -0.000000166 0.000000931 0.000000704 20 6 -0.000000160 0.000000469 0.000000345 21 6 -0.000000045 -0.000000094 -0.000000120 22 6 0.000000030 -0.000000127 -0.000000100 23 6 -0.000000023 -0.000000225 -0.000000190 24 6 0.000000622 -0.000000251 0.000000062 25 6 0.000001223 -0.000000321 0.000000245 26 6 0.000001222 -0.000000381 0.000000138 27 6 0.000001805 -0.000000519 0.000000340 28 6 0.000002405 -0.000000426 0.000000604 29 6 0.000002424 -0.000000316 0.000000667 30 6 0.000001832 -0.000000315 0.000000518 31 6 0.000002986 -0.000000466 0.000000889 32 1 -0.000001850 -0.000000081 -0.000000823 33 1 -0.000002099 -0.000000387 -0.000001187 34 1 -0.000001688 0.000000928 0.000000068 35 1 -0.000000783 0.000001753 0.000001110 36 1 0.000000417 -0.000000148 0.000000056 37 1 -0.000000167 -0.000000287 -0.000000303 38 1 0.000000756 -0.000000433 -0.000000033 39 1 0.000001795 -0.000000531 0.000000310 40 1 0.000002867 -0.000000309 0.000000929 41 1 0.000001826 -0.000000212 0.000000578 42 1 -0.000000230 -0.000000706 -0.000000677 43 1 -0.000000748 -0.000000891 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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 0.000000013 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= -1.82D-11 DEPred=-8.37D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00117 0.00366 0.00548 0.00630 0.01023 Eigenvalues --- 0.01186 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01907 0.02030 0.02095 0.02114 Eigenvalues --- 0.02128 0.02151 0.02182 0.02188 0.02203 Eigenvalues --- 0.02232 0.02244 0.02255 0.02270 0.02295 Eigenvalues --- 0.02379 0.02479 0.02485 0.02509 0.02621 Eigenvalues --- 0.02715 0.03613 0.04711 0.05350 0.05544 Eigenvalues --- 0.05923 0.06037 0.06554 0.07341 0.07491 Eigenvalues --- 0.07913 0.08248 0.09245 0.12278 0.12894 Eigenvalues --- 0.14794 0.15472 0.15847 0.15932 0.15993 Eigenvalues --- 0.16006 0.16011 0.16019 0.16050 0.16135 Eigenvalues --- 0.16187 0.16713 0.20183 0.21975 0.22100 Eigenvalues --- 0.22857 0.22991 0.23284 0.23689 0.23815 Eigenvalues --- 0.24017 0.24359 0.24783 0.24884 0.24993 Eigenvalues --- 0.25172 0.25608 0.25860 0.26358 0.26925 Eigenvalues --- 0.28581 0.30104 0.33262 0.33847 0.34854 Eigenvalues --- 0.34900 0.35458 0.35562 0.35808 0.35872 Eigenvalues --- 0.35905 0.35943 0.35961 0.36130 0.36358 Eigenvalues --- 0.36451 0.36518 0.36898 0.38059 0.40745 Eigenvalues --- 0.41384 0.41652 0.42242 0.42789 0.42980 Eigenvalues --- 0.44116 0.45057 0.45577 0.46220 0.46569 Eigenvalues --- 0.46726 0.47214 0.47620 0.47815 0.50012 Eigenvalues --- 0.50564 0.52402 0.52543 0.53044 0.53360 Eigenvalues --- 0.53623 0.54520 0.54932 0.56948 0.57265 Eigenvalues --- 0.60902 0.66541 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.39556693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16979715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 -0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08056 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07223 -0.00000 0.00000 -0.00003 -0.00003 0.07220 D82 -3.06854 -0.00000 0.00000 -0.00003 -0.00003 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.218133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337686 7.762973 2 9 0 -0.207802 7.359436 1.446866 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778004 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031708 6 7 0 4.858087 6.236919 1.509920 7 7 0 4.811941 8.239444 2.552733 8 7 0 4.709561 7.232495 3.448183 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152260 9.184179 15.913783 11 6 0 4.902500 7.589925 1.410660 12 6 0 4.726647 6.050764 2.807209 13 6 0 4.458342 7.509258 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344775 3.255835 17 6 0 0.549335 8.051923 2.318916 18 6 0 0.526647 9.444734 2.298550 19 6 0 1.345472 10.136876 3.167227 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246374 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081136 26 6 0 1.071456 6.440555 12.146415 27 6 0 0.704650 6.915507 13.391570 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737164 9.179107 12.527204 30 6 0 1.103398 8.694037 11.286659 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010952 8.109756 0.473426 33 1 0 4.644224 5.110472 3.323692 34 1 0 1.264714 6.266219 3.222204 35 1 0 -0.175290 9.935746 1.632005 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203400 5.376443 12.014759 39 1 0 0.550186 6.231382 14.212717 40 1 0 0.605565 10.239828 12.682330 41 1 0 1.261116 9.371726 10.461053 42 1 0 4.739387 8.538940 5.022763 43 1 0 5.050563 6.842226 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067178 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443822 4.554488 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672534 7 N 6.496965 5.214899 3.451001 4.009650 4.629230 8 N 5.322985 5.310540 3.607582 2.866925 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239852 10 N 9.323482 14.581648 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384744 6.577339 4.416873 4.349662 24 C 2.556178 8.525364 6.045844 4.883217 4.854747 25 C 3.983754 9.747534 7.049337 6.339125 6.286188 26 C 4.667259 10.814860 8.398731 7.279534 7.192877 27 C 6.042411 11.987727 9.412370 8.616456 8.521822 28 C 6.745812 12.197493 9.268762 9.106743 9.029345 29 C 6.300485 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868879 7.002110 6.969851 31 C 8.168032 13.504363 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196852 5.586910 6.053720 33 H 5.056296 5.667669 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150674 7.641181 5.187369 5.075187 38 H 4.375173 10.844544 8.778133 7.119590 7.019205 39 H 6.725655 12.837991 10.434147 9.396028 9.285059 40 H 7.133312 11.627290 8.204766 9.012855 8.976903 41 H 4.949786 9.352144 5.932655 6.575014 6.575292 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284729 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132148 3.710230 3.436279 5.559802 12.870892 17 C 4.744898 4.273130 4.387959 6.599947 13.659965 18 C 5.447329 4.458820 4.869541 6.839210 13.634639 19 C 5.504071 3.999281 4.453252 6.129400 12.869558 20 C 4.924738 3.311680 3.460416 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292257 10.453036 9.461618 3.706819 4.818507 27 C 12.604965 11.666321 10.724306 4.845299 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125141 10.815583 10.099399 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394422 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766840 13.099560 35 H 6.247488 5.347677 5.870931 7.760533 14.301558 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686009 3.330747 7.686279 38 H 11.155663 10.523701 9.440568 4.061915 5.615964 39 H 13.413392 12.575774 11.583514 5.805088 3.479377 40 H 12.606743 11.149164 10.543069 4.840771 3.482956 41 H 10.143373 8.742536 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714332 5.315850 4.402738 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219099 5.638880 4.715266 5.817287 24 C 8.978289 7.630363 5.692625 4.776313 5.735545 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036589 8.126102 7.271986 8.210275 27 C 12.712946 11.355745 9.360292 8.528435 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962701 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221708 31 C 14.322545 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663324 37 H 9.648175 7.950156 6.547646 5.658867 6.776455 38 H 11.446823 9.881647 8.164360 7.315458 8.345299 39 H 13.589736 12.147471 10.237264 9.412690 10.330593 40 H 12.350554 11.491283 9.156497 8.403660 8.920466 41 H 9.916860 9.034380 6.731681 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067879 5.468176 4.272723 23 C 6.412589 7.605928 8.200546 7.762836 6.632992 24 C 6.523797 7.609642 7.973389 7.367837 6.278664 25 C 7.825338 8.822350 9.066337 8.400007 7.389376 26 C 8.938889 9.972404 10.310303 9.714098 8.695066 27 C 10.161152 11.131901 11.379093 10.738951 9.776886 28 C 10.400107 11.269744 11.346630 10.612500 9.732242 29 C 9.466693 10.272048 10.234268 9.428496 8.590213 30 C 8.145305 9.007758 9.037825 8.250186 7.342851 31 C 11.757834 12.579551 12.595315 11.841702 11.014331 32 H 4.716271 4.828583 5.022175 4.980112 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266687 8.466009 9.139046 8.772151 7.657689 38 H 8.977696 10.079453 10.555269 10.047922 8.986050 39 H 11.037494 12.032325 12.339917 11.742581 10.769492 40 H 9.884112 10.591998 10.414475 9.544383 8.797489 41 H 7.484923 8.279064 8.195805 7.334335 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586400 6.223314 6.563965 7.929504 35 H 6.001623 7.057905 9.137988 8.878774 9.910482 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891521 7.085112 43 H 2.822328 3.551091 5.273402 5.467324 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611152 10.960865 11.502314 10.794607 9.422750 34 H 8.928006 10.205452 10.584653 9.764540 8.423524 35 H 11.150047 12.173065 12.087963 10.959491 9.817801 36 H 6.237207 7.306141 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282714 9.431414 9.542932 8.529023 7.244367 43 H 7.790621 9.043863 9.407605 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998871 3.573114 0.000000 35 H 13.293209 5.619044 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682492 7.331704 6.968876 10.060724 38 H 4.567524 12.456758 9.351185 8.837675 11.423206 39 H 2.664813 14.566909 11.687106 11.013770 13.134798 40 H 2.667191 13.153021 11.410748 10.281927 11.082052 41 H 4.584259 10.742743 8.974722 7.876872 8.962894 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783309 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449415 10.359994 8.868510 43 H 3.377195 6.095174 7.739847 9.860264 9.135318 41 42 43 41 H 0.000000 42 H 6.508986 0.000000 43 H 6.764768 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066457420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714396415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000610 -0.000000171 -0.000000357 2 9 -0.000001830 0.000001791 0.000000725 3 9 0.000000300 -0.000000014 0.000000118 4 8 -0.000001225 0.000000041 -0.000000473 5 1 -0.000001332 0.000000429 -0.000000192 6 7 -0.000002224 -0.000000189 -0.000001077 7 7 -0.000001141 -0.000000339 -0.000000740 8 7 -0.000001239 -0.000000452 -0.000000857 9 7 0.000000651 -0.000000193 0.000000108 10 7 0.000003488 -0.000000529 0.000001002 11 6 -0.000001756 -0.000000188 -0.000000880 12 6 -0.000001926 -0.000000330 -0.000001064 13 6 -0.000000688 -0.000000569 -0.000000734 14 6 -0.000000675 -0.000000030 -0.000000301 15 6 -0.000000696 0.000000484 0.000000088 16 6 -0.000001259 0.000000924 0.000000240 17 6 -0.000001285 0.000001360 0.000000576 18 6 -0.000000752 0.000001362 0.000000818 19 6 -0.000000205 0.000000905 0.000000666 20 6 -0.000000168 0.000000482 0.000000322 21 6 -0.000000035 -0.000000126 -0.000000108 22 6 0.000000043 -0.000000135 -0.000000111 23 6 -0.000000028 -0.000000237 -0.000000223 24 6 0.000000602 -0.000000276 0.000000044 25 6 0.000001231 -0.000000319 0.000000238 26 6 0.000001228 -0.000000405 0.000000169 27 6 0.000001807 -0.000000430 0.000000372 28 6 0.000002398 -0.000000431 0.000000637 29 6 0.000002390 -0.000000350 0.000000734 30 6 0.000001814 -0.000000283 0.000000520 31 6 0.000003013 -0.000000505 0.000000772 32 1 -0.000001848 -0.000000083 -0.000000826 33 1 -0.000002109 -0.000000393 -0.000001181 34 1 -0.000001688 0.000000933 0.000000079 35 1 -0.000000768 0.000001745 0.000001117 36 1 0.000000411 -0.000000127 0.000000060 37 1 -0.000000169 -0.000000271 -0.000000300 38 1 0.000000777 -0.000000441 -0.000000047 39 1 0.000001807 -0.000000530 0.000000293 40 1 0.000002865 -0.000000319 0.000000913 41 1 0.000001818 -0.000000210 0.000000566 42 1 -0.000000235 -0.000000694 -0.000000667 43 1 -0.000000751 -0.000000887 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001012 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 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= -9.09D-12 DEPred=-2.22D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00353 0.00551 0.00630 0.01030 Eigenvalues --- 0.01188 0.01236 0.01510 0.01637 0.01846 Eigenvalues --- 0.01878 0.01908 0.02033 0.02095 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02270 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02613 Eigenvalues --- 0.02714 0.03613 0.04715 0.05353 0.05541 Eigenvalues --- 0.05985 0.06024 0.06565 0.07321 0.07476 Eigenvalues --- 0.07913 0.08249 0.09248 0.12274 0.12894 Eigenvalues --- 0.14755 0.15462 0.15859 0.15935 0.15993 Eigenvalues --- 0.16006 0.16011 0.16019 0.16051 0.16137 Eigenvalues --- 0.16190 0.16710 0.20170 0.21952 0.22073 Eigenvalues --- 0.22863 0.22995 0.23317 0.23689 0.23813 Eigenvalues --- 0.24015 0.24349 0.24788 0.24889 0.24993 Eigenvalues --- 0.25171 0.25608 0.25859 0.26357 0.26932 Eigenvalues --- 0.28583 0.30109 0.33265 0.33821 0.34868 Eigenvalues --- 0.34903 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35943 0.35961 0.36131 0.36358 Eigenvalues --- 0.36452 0.36517 0.36905 0.38156 0.40755 Eigenvalues --- 0.41374 0.41635 0.42231 0.42790 0.42981 Eigenvalues --- 0.44108 0.45058 0.45574 0.46220 0.46565 Eigenvalues --- 0.46728 0.47212 0.47617 0.47815 0.50009 Eigenvalues --- 0.50563 0.52397 0.52555 0.53036 0.53382 Eigenvalues --- 0.53647 0.54525 0.54934 0.56956 0.57262 Eigenvalues --- 0.60917 0.66674 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.65638510D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07686185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00004 0.07224 D82 -3.06857 0.00000 0.00000 0.00004 0.00004 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.119500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207795 7.359453 1.446855 3 9 0 3.021746 10.099791 4.842648 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913788 11 6 0 4.902506 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549342 8.051936 2.318909 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615255 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071495 6.440558 12.146425 27 6 0 0.704690 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737128 9.179103 12.527197 30 6 0 1.103360 8.694033 11.286651 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010964 8.109747 0.473431 33 1 0 4.644210 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222197 35 1 0 -0.175272 9.935763 1.631996 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203471 5.376448 12.014777 39 1 0 0.550258 6.231386 14.212735 40 1 0 0.605500 10.239821 12.682316 41 1 0 1.261048 9.371721 10.461038 42 1 0 4.739387 8.538932 5.022767 43 1 0 5.050555 6.842216 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496964 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629715 4.726401 4.190859 4.239853 10 N 9.323481 14.581661 11.553474 11.685212 11.595349 11 C 7.248672 5.115623 4.649220 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045843 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814886 8.398728 7.279534 7.192884 27 C 6.042411 11.987752 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268762 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969846 31 C 8.168031 13.504375 10.512573 10.529585 10.444560 32 H 8.278354 5.361524 5.196857 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977435 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844581 8.778128 7.119590 7.019218 39 H 6.725654 12.838025 10.434144 9.396029 9.285069 40 H 7.133311 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870900 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924740 3.311682 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113953 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553492 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548423 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991158 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274033 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330603 40 H 12.350563 11.491290 9.156509 8.403663 8.920464 41 H 9.916870 9.034389 6.731697 5.930817 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762840 6.632994 24 C 6.523803 7.609649 7.973397 7.367842 6.278667 25 C 7.825345 8.822359 9.066346 8.400013 7.389380 26 C 8.938904 9.972425 10.310323 9.714111 8.695073 27 C 10.161167 11.131921 11.379113 10.738965 9.776893 28 C 10.400113 11.269754 11.346641 10.612507 9.732246 29 C 9.466691 10.272045 10.234267 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977719 10.079482 10.555297 10.047940 8.986059 39 H 11.037514 12.032353 12.339943 11.742599 10.769501 40 H 9.884105 10.591988 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611141 10.960856 11.502309 10.794609 9.422753 34 H 8.928021 10.205467 10.584660 9.764538 8.423519 35 H 11.150072 12.173089 12.087975 10.959490 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529031 7.244377 43 H 7.790602 9.043846 9.407599 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998870 3.573110 0.000000 35 H 13.293223 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822335 37 H 6.581016 10.682492 7.331700 6.968882 10.060732 38 H 4.567524 12.456749 9.351168 8.837698 11.423240 39 H 2.664813 14.566902 11.687092 11.013791 13.134831 40 H 2.667191 13.153031 11.410753 10.281918 11.082041 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449391 10.359976 8.868526 43 H 3.377195 6.095169 7.739816 9.860239 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065169810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713108809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2519. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000604 -0.000000158 -0.000000367 2 9 -0.000001830 0.000001782 0.000000708 3 9 0.000000305 -0.000000017 0.000000111 4 8 -0.000001240 0.000000047 -0.000000453 5 1 -0.000001328 0.000000425 -0.000000195 6 7 -0.000002276 -0.000000173 -0.000001073 7 7 -0.000001114 -0.000000328 -0.000000747 8 7 -0.000001268 -0.000000435 -0.000000881 9 7 0.000000622 -0.000000187 0.000000109 10 7 0.000003488 -0.000000531 0.000000990 11 6 -0.000001750 -0.000000193 -0.000000876 12 6 -0.000001858 -0.000000357 -0.000001049 13 6 -0.000000706 -0.000000558 -0.000000740 14 6 -0.000000672 -0.000000022 -0.000000330 15 6 -0.000000685 0.000000457 0.000000123 16 6 -0.000001249 0.000000923 0.000000254 17 6 -0.000001296 0.000001345 0.000000590 18 6 -0.000000750 0.000001367 0.000000813 19 6 -0.000000203 0.000000943 0.000000666 20 6 -0.000000176 0.000000469 0.000000330 21 6 -0.000000041 -0.000000091 -0.000000119 22 6 0.000000033 -0.000000175 -0.000000105 23 6 -0.000000015 -0.000000234 -0.000000224 24 6 0.000000621 -0.000000272 0.000000060 25 6 0.000001225 -0.000000316 0.000000232 26 6 0.000001221 -0.000000407 0.000000150 27 6 0.000001799 -0.000000482 0.000000353 28 6 0.000002399 -0.000000428 0.000000635 29 6 0.000002418 -0.000000327 0.000000697 30 6 0.000001835 -0.000000294 0.000000507 31 6 0.000002993 -0.000000480 0.000000851 32 1 -0.000001850 -0.000000081 -0.000000824 33 1 -0.000002101 -0.000000393 -0.000001184 34 1 -0.000001690 0.000000933 0.000000074 35 1 -0.000000777 0.000001746 0.000001117 36 1 0.000000415 -0.000000135 0.000000061 37 1 -0.000000166 -0.000000275 -0.000000306 38 1 0.000000759 -0.000000434 -0.000000042 39 1 0.000001797 -0.000000536 0.000000301 40 1 0.000002869 -0.000000309 0.000000919 41 1 0.000001826 -0.000000213 0.000000574 42 1 -0.000000228 -0.000000702 -0.000000673 43 1 -0.000000750 -0.000000894 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001012 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 0.000000009 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= 5.46D-12 DEPred=-3.12D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00115 0.00363 0.00550 0.00629 0.01022 Eigenvalues --- 0.01187 0.01235 0.01510 0.01636 0.01846 Eigenvalues --- 0.01877 0.01906 0.02031 0.02095 0.02114 Eigenvalues --- 0.02128 0.02150 0.02182 0.02189 0.02203 Eigenvalues --- 0.02232 0.02244 0.02255 0.02270 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02615 Eigenvalues --- 0.02714 0.03608 0.04712 0.05352 0.05544 Eigenvalues --- 0.05953 0.06027 0.06556 0.07339 0.07477 Eigenvalues --- 0.07913 0.08248 0.09246 0.12273 0.12894 Eigenvalues --- 0.14795 0.15466 0.15849 0.15933 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16136 Eigenvalues --- 0.16188 0.16710 0.20174 0.21973 0.22099 Eigenvalues --- 0.22859 0.22992 0.23290 0.23691 0.23815 Eigenvalues --- 0.24016 0.24353 0.24785 0.24891 0.24993 Eigenvalues --- 0.25172 0.25608 0.25859 0.26358 0.26928 Eigenvalues --- 0.28585 0.30112 0.33271 0.33820 0.34868 Eigenvalues --- 0.34905 0.35458 0.35560 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36359 Eigenvalues --- 0.36451 0.36517 0.36904 0.38064 0.40746 Eigenvalues --- 0.41402 0.41632 0.42241 0.42792 0.42981 Eigenvalues --- 0.44098 0.45056 0.45565 0.46220 0.46567 Eigenvalues --- 0.46727 0.47212 0.47616 0.47815 0.50007 Eigenvalues --- 0.50567 0.52396 0.52556 0.53042 0.53372 Eigenvalues --- 0.53670 0.54524 0.54926 0.56950 0.57270 Eigenvalues --- 0.60907 0.66536 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.89671839D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15397283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06184 D81 0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00003 -0.00003 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.156118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207801 7.359440 1.446863 3 9 0 3.021741 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458342 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071464 6.440556 12.146417 27 6 0 0.704658 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737157 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323692 34 1 0 1.264713 6.266221 3.222203 35 1 0 -0.175286 9.935750 1.632003 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203414 5.376444 12.014763 39 1 0 0.550200 6.231383 14.212720 40 1 0 0.605552 10.239826 12.682327 41 1 0 1.261102 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842224 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629230 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412370 8.616456 8.521824 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300484 11.268454 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586910 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844552 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352140 5.932656 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273130 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924738 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815585 10.099400 4.204245 3.501431 30 C 10.757312 9.499549 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365540 6.540515 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446821 9.881644 8.164356 7.315457 8.345301 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156500 8.403661 8.920466 41 H 9.916862 9.034382 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776888 28 C 10.400108 11.269746 11.346633 10.612501 9.732243 29 C 9.466693 10.272047 10.234268 9.428496 8.590213 30 C 8.145305 9.007757 9.037825 8.250185 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716271 4.828583 5.022175 4.980113 4.792475 33 H 4.038726 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339922 11.742585 10.769494 40 H 9.884111 10.591996 10.414473 9.544382 8.797488 41 H 7.484920 8.279061 8.195802 7.334333 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794608 9.422751 34 H 8.928009 10.205455 10.584654 9.764540 8.423523 35 H 11.150052 12.173070 12.087965 10.959491 9.817801 36 H 6.237207 7.306140 7.293621 6.204546 4.908582 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431412 9.542931 8.529025 7.244369 43 H 7.790617 9.043860 9.407604 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410749 10.281925 11.082050 41 H 4.584259 10.742745 8.974723 7.876870 8.962890 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868513 43 H 3.377195 6.095173 7.739841 9.860258 9.135321 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764772 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066187113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714126110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3188 1050. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.27D-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 -0.000000602 -0.000000171 -0.000000384 2 9 -0.000001824 0.000001795 0.000000731 3 9 0.000000317 0.000000000 0.000000132 4 8 -0.000001234 0.000000041 -0.000000473 5 1 -0.000001327 0.000000429 -0.000000192 6 7 -0.000002222 -0.000000196 -0.000001077 7 7 -0.000001146 -0.000000345 -0.000000738 8 7 -0.000001230 -0.000000447 -0.000000860 9 7 0.000000654 -0.000000203 0.000000087 10 7 0.000003489 -0.000000532 0.000000993 11 6 -0.000001756 -0.000000179 -0.000000877 12 6 -0.000001933 -0.000000330 -0.000001060 13 6 -0.000000683 -0.000000568 -0.000000742 14 6 -0.000000666 -0.000000035 -0.000000293 15 6 -0.000000699 0.000000468 0.000000094 16 6 -0.000001273 0.000000929 0.000000222 17 6 -0.000001276 0.000001365 0.000000586 18 6 -0.000000747 0.000001357 0.000000824 19 6 -0.000000212 0.000000893 0.000000658 20 6 -0.000000191 0.000000488 0.000000304 21 6 -0.000000043 -0.000000124 -0.000000099 22 6 0.000000041 -0.000000124 -0.000000099 23 6 -0.000000029 -0.000000246 -0.000000213 24 6 0.000000607 -0.000000247 0.000000038 25 6 0.000001227 -0.000000315 0.000000247 26 6 0.000001227 -0.000000408 0.000000172 27 6 0.000001809 -0.000000452 0.000000363 28 6 0.000002401 -0.000000433 0.000000625 29 6 0.000002398 -0.000000343 0.000000710 30 6 0.000001815 -0.000000280 0.000000517 31 6 0.000003001 -0.000000488 0.000000820 32 1 -0.000001848 -0.000000083 -0.000000827 33 1 -0.000002107 -0.000000392 -0.000001183 34 1 -0.000001687 0.000000935 0.000000081 35 1 -0.000000768 0.000001745 0.000001119 36 1 0.000000411 -0.000000133 0.000000057 37 1 -0.000000172 -0.000000284 -0.000000291 38 1 0.000000776 -0.000000442 -0.000000047 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000215 0.000000569 42 1 -0.000000234 -0.000000695 -0.000000667 43 1 -0.000000753 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 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= 3.18D-11 DEPred=-2.16D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00108 0.00352 0.00554 0.00628 0.01026 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02033 0.02095 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02377 0.02478 0.02485 0.02509 0.02610 Eigenvalues --- 0.02713 0.03606 0.04711 0.05355 0.05541 Eigenvalues --- 0.05981 0.06029 0.06564 0.07315 0.07469 Eigenvalues --- 0.07913 0.08249 0.09248 0.12270 0.12893 Eigenvalues --- 0.14756 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16137 Eigenvalues --- 0.16191 0.16706 0.20165 0.21953 0.22076 Eigenvalues --- 0.22862 0.22995 0.23317 0.23691 0.23813 Eigenvalues --- 0.24017 0.24348 0.24789 0.24893 0.24992 Eigenvalues --- 0.25171 0.25609 0.25859 0.26358 0.26934 Eigenvalues --- 0.28581 0.30114 0.33276 0.33811 0.34871 Eigenvalues --- 0.34905 0.35459 0.35567 0.35808 0.35872 Eigenvalues --- 0.35906 0.35943 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36905 0.38163 0.40751 Eigenvalues --- 0.41374 0.41636 0.42238 0.42788 0.42981 Eigenvalues --- 0.44104 0.45053 0.45569 0.46220 0.46567 Eigenvalues --- 0.46728 0.47211 0.47616 0.47815 0.50007 Eigenvalues --- 0.50565 0.52397 0.52558 0.53030 0.53387 Eigenvalues --- 0.53678 0.54530 0.54930 0.56953 0.57271 Eigenvalues --- 0.60920 0.66650 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.52148938D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07939324D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.855282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707144 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239436 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298544 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071494 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737129 9.179103 12.527197 30 6 0 1.103361 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935762 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203468 5.376448 12.014776 39 1 0 0.550256 6.231386 14.212735 40 1 0 0.605502 10.239821 12.682316 41 1 0 1.261050 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248672 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268762 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019217 39 H 6.725655 12.838023 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924740 3.311682 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301571 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440551 4.061913 5.615965 39 H 13.413384 12.575763 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543078 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446813 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147459 10.237249 9.412688 10.330602 40 H 12.350562 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714110 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079481 10.555296 10.047940 8.986058 39 H 11.037513 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764538 8.423519 35 H 11.150071 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431402 9.542930 8.529031 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423238 39 H 2.664813 14.566902 11.687093 11.013790 13.134830 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449392 10.359977 8.868525 43 H 3.377195 6.095170 7.739818 9.860240 9.135332 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764788 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065248895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713187895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000157 -0.000000375 2 9 -0.000001830 0.000001782 0.000000710 3 9 0.000000325 -0.000000002 0.000000129 4 8 -0.000001237 0.000000053 -0.000000456 5 1 -0.000001331 0.000000423 -0.000000194 6 7 -0.000002268 -0.000000177 -0.000001078 7 7 -0.000001120 -0.000000334 -0.000000741 8 7 -0.000001259 -0.000000433 -0.000000880 9 7 0.000000630 -0.000000198 0.000000094 10 7 0.000003490 -0.000000533 0.000000985 11 6 -0.000001751 -0.000000192 -0.000000874 12 6 -0.000001870 -0.000000350 -0.000001048 13 6 -0.000000705 -0.000000560 -0.000000743 14 6 -0.000000674 -0.000000013 -0.000000318 15 6 -0.000000681 0.000000439 0.000000124 16 6 -0.000001250 0.000000924 0.000000252 17 6 -0.000001292 0.000001360 0.000000591 18 6 -0.000000750 0.000001365 0.000000814 19 6 -0.000000214 0.000000938 0.000000654 20 6 -0.000000198 0.000000459 0.000000310 21 6 -0.000000042 -0.000000104 -0.000000118 22 6 0.000000032 -0.000000158 -0.000000094 23 6 -0.000000018 -0.000000250 -0.000000219 24 6 0.000000621 -0.000000251 0.000000046 25 6 0.000001224 -0.000000314 0.000000238 26 6 0.000001219 -0.000000411 0.000000158 27 6 0.000001798 -0.000000473 0.000000357 28 6 0.000002400 -0.000000430 0.000000631 29 6 0.000002416 -0.000000331 0.000000703 30 6 0.000001834 -0.000000289 0.000000506 31 6 0.000002994 -0.000000479 0.000000850 32 1 -0.000001850 -0.000000082 -0.000000824 33 1 -0.000002101 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000934 0.000000076 35 1 -0.000000772 0.000001744 0.000001121 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000167 -0.000000278 -0.000000301 38 1 0.000000761 -0.000000437 -0.000000044 39 1 0.000001797 -0.000000535 0.000000299 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000702 -0.000000672 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 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= -6.05D-11 DEPred=-1.86D-12 R= 3.26D+01 Trust test= 3.26D+01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00116 0.00362 0.00551 0.00628 0.01023 Eigenvalues --- 0.01187 0.01235 0.01510 0.01636 0.01846 Eigenvalues --- 0.01876 0.01905 0.02032 0.02096 0.02114 Eigenvalues --- 0.02128 0.02150 0.02182 0.02189 0.02203 Eigenvalues --- 0.02232 0.02244 0.02255 0.02270 0.02295 Eigenvalues --- 0.02379 0.02478 0.02485 0.02509 0.02615 Eigenvalues --- 0.02713 0.03604 0.04710 0.05353 0.05544 Eigenvalues --- 0.05964 0.06023 0.06554 0.07317 0.07488 Eigenvalues --- 0.07914 0.08248 0.09247 0.12271 0.12893 Eigenvalues --- 0.14813 0.15467 0.15848 0.15934 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16136 Eigenvalues --- 0.16190 0.16714 0.20173 0.21976 0.22112 Eigenvalues --- 0.22856 0.22993 0.23296 0.23693 0.23814 Eigenvalues --- 0.24017 0.24353 0.24785 0.24890 0.24992 Eigenvalues --- 0.25173 0.25610 0.25859 0.26358 0.26930 Eigenvalues --- 0.28583 0.30125 0.33282 0.33815 0.34866 Eigenvalues --- 0.34904 0.35459 0.35561 0.35807 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36133 0.36358 Eigenvalues --- 0.36451 0.36519 0.36899 0.38096 0.40744 Eigenvalues --- 0.41407 0.41634 0.42242 0.42789 0.42980 Eigenvalues --- 0.44113 0.45054 0.45564 0.46220 0.46570 Eigenvalues --- 0.46728 0.47212 0.47614 0.47816 0.50006 Eigenvalues --- 0.50569 0.52395 0.52555 0.53017 0.53391 Eigenvalues --- 0.53687 0.54521 0.54933 0.56946 0.57290 Eigenvalues --- 0.60906 0.66524 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.72592467D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15688516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06184 D81 0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00003 -0.00003 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-1.976012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207801 7.359440 1.446863 3 9 0 3.021741 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458342 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071464 6.440556 12.146417 27 6 0 0.704658 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737157 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323692 34 1 0 1.264713 6.266221 3.222203 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203414 5.376444 12.014763 39 1 0 0.550200 6.231383 14.212720 40 1 0 0.605552 10.239826 12.682327 41 1 0 1.261102 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842224 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629230 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412370 8.616456 8.521824 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300484 11.268454 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352140 5.932656 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815585 10.099400 4.204245 3.501431 30 C 10.757312 9.499549 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365540 6.540515 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446821 9.881644 8.164356 7.315457 8.345301 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156500 8.403661 8.920466 41 H 9.916862 9.034382 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367838 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776888 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466693 10.272047 10.234268 9.428496 8.590213 30 C 8.145305 9.007757 9.037825 8.250185 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339922 11.742585 10.769494 40 H 9.884111 10.591996 10.414473 9.544382 8.797488 41 H 7.484920 8.279061 8.195802 7.334333 6.465829 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794608 9.422751 34 H 8.928009 10.205455 10.584655 9.764540 8.423523 35 H 11.150052 12.173070 12.087965 10.959491 9.817801 36 H 6.237207 7.306140 7.293621 6.204546 4.908582 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529025 7.244369 43 H 7.790617 9.043860 9.407604 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410749 10.281925 11.082050 41 H 4.584259 10.742745 8.974724 7.876870 8.962890 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868513 43 H 3.377195 6.095173 7.739841 9.860258 9.135321 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764772 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066166330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714105328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1951. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3207 1102. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000170 -0.000000387 2 9 -0.000001829 0.000001791 0.000000725 3 9 0.000000302 -0.000000012 0.000000118 4 8 -0.000001239 0.000000036 -0.000000475 5 1 -0.000001322 0.000000431 -0.000000191 6 7 -0.000002223 -0.000000195 -0.000001071 7 7 -0.000001148 -0.000000340 -0.000000743 8 7 -0.000001228 -0.000000449 -0.000000858 9 7 0.000000650 -0.000000203 0.000000098 10 7 0.000003487 -0.000000530 0.000000998 11 6 -0.000001754 -0.000000179 -0.000000876 12 6 -0.000001934 -0.000000337 -0.000001065 13 6 -0.000000681 -0.000000564 -0.000000739 14 6 -0.000000669 -0.000000044 -0.000000288 15 6 -0.000000702 0.000000503 0.000000089 16 6 -0.000001268 0.000000924 0.000000230 17 6 -0.000001280 0.000001346 0.000000583 18 6 -0.000000748 0.000001371 0.000000819 19 6 -0.000000188 0.000000884 0.000000686 20 6 -0.000000185 0.000000493 0.000000306 21 6 -0.000000041 -0.000000120 -0.000000104 22 6 0.000000045 -0.000000127 -0.000000108 23 6 -0.000000028 -0.000000240 -0.000000207 24 6 0.000000606 -0.000000253 0.000000046 25 6 0.000001227 -0.000000319 0.000000244 26 6 0.000001228 -0.000000406 0.000000168 27 6 0.000001810 -0.000000454 0.000000361 28 6 0.000002401 -0.000000430 0.000000624 29 6 0.000002398 -0.000000343 0.000000711 30 6 0.000001815 -0.000000284 0.000000519 31 6 0.000003003 -0.000000490 0.000000814 32 1 -0.000001848 -0.000000083 -0.000000826 33 1 -0.000002107 -0.000000391 -0.000001183 34 1 -0.000001687 0.000000933 0.000000080 35 1 -0.000000774 0.000001747 0.000001113 36 1 0.000000411 -0.000000134 0.000000057 37 1 -0.000000172 -0.000000280 -0.000000294 38 1 0.000000776 -0.000000440 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000214 0.000000569 42 1 -0.000000235 -0.000000695 -0.000000668 43 1 -0.000000752 -0.000000885 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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 0.000000008 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= 3.05D-11 DEPred=-1.98D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00108 0.00351 0.00554 0.00629 0.01029 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01877 0.01907 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02610 Eigenvalues --- 0.02713 0.03606 0.04721 0.05356 0.05542 Eigenvalues --- 0.05991 0.06032 0.06561 0.07314 0.07477 Eigenvalues --- 0.07913 0.08249 0.09250 0.12268 0.12893 Eigenvalues --- 0.14797 0.15461 0.15859 0.15937 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16715 0.20168 0.21965 0.22092 Eigenvalues --- 0.22863 0.22994 0.23321 0.23693 0.23812 Eigenvalues --- 0.24018 0.24349 0.24789 0.24893 0.24992 Eigenvalues --- 0.25173 0.25610 0.25859 0.26358 0.26935 Eigenvalues --- 0.28582 0.30135 0.33285 0.33803 0.34868 Eigenvalues --- 0.34903 0.35459 0.35569 0.35808 0.35873 Eigenvalues --- 0.35907 0.35944 0.35961 0.36133 0.36358 Eigenvalues --- 0.36452 0.36519 0.36904 0.38174 0.40750 Eigenvalues --- 0.41397 0.41642 0.42241 0.42786 0.42981 Eigenvalues --- 0.44114 0.45058 0.45571 0.46220 0.46568 Eigenvalues --- 0.46728 0.47212 0.47615 0.47816 0.50006 Eigenvalues --- 0.50568 0.52402 0.52560 0.53026 0.53404 Eigenvalues --- 0.53693 0.54530 0.54934 0.56953 0.57290 Eigenvalues --- 0.60924 0.66631 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.57982778D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08124881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.866068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707144 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239436 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526660 9.444746 2.298544 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071494 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737129 9.179103 12.527197 30 6 0 1.103361 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203469 5.376448 12.014776 39 1 0 0.550256 6.231386 14.212735 40 1 0 0.605502 10.239821 12.682316 41 1 0 1.261050 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496964 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268762 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019217 39 H 6.725655 12.838023 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869566 20 C 4.924740 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440551 4.061913 5.615965 39 H 13.413384 12.575763 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350562 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714111 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079481 10.555296 10.047940 8.986058 39 H 11.037513 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764538 8.423519 35 H 11.150071 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431402 9.542930 8.529031 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423238 39 H 2.664813 14.566902 11.687093 11.013789 13.134830 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449392 10.359977 8.868525 43 H 3.377195 6.095169 7.739818 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764788 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065290845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713229843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2983 2898. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2008 740. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000156 -0.000000369 2 9 -0.000001829 0.000001783 0.000000712 3 9 0.000000331 0.000000004 0.000000135 4 8 -0.000001235 0.000000057 -0.000000455 5 1 -0.000001333 0.000000421 -0.000000195 6 7 -0.000002268 -0.000000176 -0.000001081 7 7 -0.000001118 -0.000000337 -0.000000739 8 7 -0.000001262 -0.000000432 -0.000000880 9 7 0.000000631 -0.000000195 0.000000092 10 7 0.000003490 -0.000000534 0.000000983 11 6 -0.000001752 -0.000000194 -0.000000875 12 6 -0.000001868 -0.000000345 -0.000001047 13 6 -0.000000705 -0.000000561 -0.000000743 14 6 -0.000000674 -0.000000010 -0.000000321 15 6 -0.000000684 0.000000427 0.000000122 16 6 -0.000001248 0.000000927 0.000000253 17 6 -0.000001288 0.000001367 0.000000594 18 6 -0.000000752 0.000001360 0.000000815 19 6 -0.000000223 0.000000946 0.000000642 20 6 -0.000000202 0.000000450 0.000000311 21 6 -0.000000041 -0.000000106 -0.000000116 22 6 0.000000031 -0.000000159 -0.000000094 23 6 -0.000000018 -0.000000253 -0.000000223 24 6 0.000000621 -0.000000253 0.000000045 25 6 0.000001224 -0.000000313 0.000000238 26 6 0.000001219 -0.000000412 0.000000161 27 6 0.000001798 -0.000000472 0.000000358 28 6 0.000002399 -0.000000431 0.000000633 29 6 0.000002415 -0.000000332 0.000000704 30 6 0.000001834 -0.000000287 0.000000505 31 6 0.000002994 -0.000000479 0.000000850 32 1 -0.000001850 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001185 34 1 -0.000001689 0.000000936 0.000000075 35 1 -0.000000769 0.000001743 0.000001123 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000167 -0.000000278 -0.000000301 38 1 0.000000761 -0.000000437 -0.000000044 39 1 0.000001797 -0.000000535 0.000000299 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000672 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000009 Search for a local minimum. Step number 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= 5.46D-12 DEPred=-1.87D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00358 0.00550 0.00628 0.01023 Eigenvalues --- 0.01187 0.01235 0.01509 0.01636 0.01846 Eigenvalues --- 0.01875 0.01905 0.02032 0.02096 0.02114 Eigenvalues --- 0.02128 0.02150 0.02182 0.02189 0.02203 Eigenvalues --- 0.02232 0.02244 0.02255 0.02270 0.02295 Eigenvalues --- 0.02379 0.02478 0.02485 0.02509 0.02616 Eigenvalues --- 0.02713 0.03606 0.04717 0.05355 0.05543 Eigenvalues --- 0.05986 0.06021 0.06550 0.07323 0.07479 Eigenvalues --- 0.07914 0.08248 0.09249 0.12272 0.12892 Eigenvalues --- 0.14779 0.15459 0.15848 0.15934 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16137 Eigenvalues --- 0.16190 0.16709 0.20176 0.21972 0.22102 Eigenvalues --- 0.22860 0.22992 0.23296 0.23694 0.23810 Eigenvalues --- 0.24016 0.24343 0.24784 0.24889 0.24992 Eigenvalues --- 0.25170 0.25609 0.25859 0.26357 0.26929 Eigenvalues --- 0.28583 0.30132 0.33281 0.33820 0.34867 Eigenvalues --- 0.34904 0.35459 0.35560 0.35807 0.35872 Eigenvalues --- 0.35906 0.35944 0.35960 0.36130 0.36358 Eigenvalues --- 0.36451 0.36520 0.36897 0.38091 0.40744 Eigenvalues --- 0.41396 0.41637 0.42246 0.42787 0.42980 Eigenvalues --- 0.44124 0.45055 0.45557 0.46220 0.46569 Eigenvalues --- 0.46727 0.47212 0.47614 0.47816 0.50006 Eigenvalues --- 0.50571 0.52397 0.52553 0.53013 0.53368 Eigenvalues --- 0.53667 0.54520 0.54932 0.56946 0.57297 Eigenvalues --- 0.60907 0.66515 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.87268574D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14125871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00003 -0.00003 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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 0.000018 0.000004 NO Predicted change in Energy=-2.061471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207801 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440556 12.146417 27 6 0 0.704657 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323692 34 1 0 1.264713 6.266221 3.222203 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203413 5.376444 12.014763 39 1 0 0.550199 6.231383 14.212720 40 1 0 0.605553 10.239826 12.682327 41 1 0 1.261104 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412370 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268454 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932656 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099400 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523698 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365539 6.540515 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446821 9.881645 8.164356 7.315458 8.345301 39 H 13.589735 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776888 28 C 10.400108 11.269746 11.346633 10.612501 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590213 30 C 8.145305 9.007757 9.037825 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079458 10.555275 10.047926 8.986052 39 H 11.037497 12.032331 12.339922 11.742584 10.769494 40 H 9.884111 10.591997 10.414473 9.544383 8.797489 41 H 7.484921 8.279061 8.195803 7.334333 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856632 12.833642 11.512445 33 H 9.611150 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764540 8.423523 35 H 11.150052 12.173070 12.087965 10.959491 9.817801 36 H 6.237207 7.306140 7.293621 6.204545 4.908582 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431412 9.542931 8.529024 7.244369 43 H 7.790618 9.043860 9.407604 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410749 10.281926 11.082050 41 H 4.584259 10.742745 8.974723 7.876870 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739841 9.860259 9.135320 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066129824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714068823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2129 1832. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000168 -0.000000388 2 9 -0.000001830 0.000001790 0.000000723 3 9 0.000000297 -0.000000016 0.000000114 4 8 -0.000001240 0.000000037 -0.000000475 5 1 -0.000001323 0.000000432 -0.000000192 6 7 -0.000002221 -0.000000196 -0.000001071 7 7 -0.000001149 -0.000000338 -0.000000744 8 7 -0.000001225 -0.000000449 -0.000000860 9 7 0.000000649 -0.000000201 0.000000102 10 7 0.000003488 -0.000000530 0.000000999 11 6 -0.000001755 -0.000000178 -0.000000875 12 6 -0.000001937 -0.000000338 -0.000001062 13 6 -0.000000680 -0.000000562 -0.000000739 14 6 -0.000000671 -0.000000052 -0.000000284 15 6 -0.000000701 0.000000510 0.000000089 16 6 -0.000001270 0.000000921 0.000000229 17 6 -0.000001280 0.000001344 0.000000584 18 6 -0.000000748 0.000001373 0.000000817 19 6 -0.000000186 0.000000880 0.000000690 20 6 -0.000000178 0.000000499 0.000000309 21 6 -0.000000040 -0.000000118 -0.000000108 22 6 0.000000046 -0.000000133 -0.000000108 23 6 -0.000000028 -0.000000238 -0.000000207 24 6 0.000000605 -0.000000254 0.000000048 25 6 0.000001227 -0.000000318 0.000000243 26 6 0.000001229 -0.000000405 0.000000167 27 6 0.000001810 -0.000000453 0.000000360 28 6 0.000002402 -0.000000430 0.000000622 29 6 0.000002398 -0.000000344 0.000000712 30 6 0.000001814 -0.000000285 0.000000519 31 6 0.000003002 -0.000000490 0.000000813 32 1 -0.000001848 -0.000000083 -0.000000827 33 1 -0.000002107 -0.000000391 -0.000001183 34 1 -0.000001688 0.000000932 0.000000079 35 1 -0.000000776 0.000001748 0.000001112 36 1 0.000000412 -0.000000133 0.000000057 37 1 -0.000000172 -0.000000280 -0.000000295 38 1 0.000000776 -0.000000440 -0.000000047 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000213 0.000000568 42 1 -0.000000235 -0.000000694 -0.000000668 43 1 -0.000000752 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001012 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 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= 2.23D-11 DEPred=-2.06D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00109 0.00352 0.00553 0.00629 0.01028 Eigenvalues --- 0.01189 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02477 0.02485 0.02509 0.02609 Eigenvalues --- 0.02712 0.03606 0.04723 0.05355 0.05542 Eigenvalues --- 0.05974 0.06031 0.06562 0.07312 0.07472 Eigenvalues --- 0.07913 0.08249 0.09251 0.12269 0.12893 Eigenvalues --- 0.14800 0.15462 0.15860 0.15937 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22090 Eigenvalues --- 0.22865 0.22995 0.23325 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24791 0.24892 0.24992 Eigenvalues --- 0.25175 0.25611 0.25859 0.26359 0.26936 Eigenvalues --- 0.28583 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35572 0.35808 0.35873 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36519 0.36904 0.38185 0.40751 Eigenvalues --- 0.41395 0.41645 0.42248 0.42786 0.42981 Eigenvalues --- 0.44121 0.45056 0.45577 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52562 0.53032 0.53412 Eigenvalues --- 0.53707 0.54532 0.54933 0.56954 0.57294 Eigenvalues --- 0.60923 0.66641 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.72956250D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08796896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.017958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318909 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071494 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737129 9.179103 12.527197 30 6 0 1.103361 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203470 5.376448 12.014776 39 1 0 0.550257 6.231386 14.212735 40 1 0 0.605501 10.239821 12.682316 41 1 0 1.261049 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019217 39 H 6.725655 12.838024 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924740 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274033 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350563 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200552 7.762840 6.632994 24 C 6.523802 7.609649 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400013 7.389380 26 C 8.938904 9.972424 10.310323 9.714111 8.695073 27 C 10.161166 11.131921 11.379113 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579561 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977718 10.079482 10.555297 10.047940 8.986058 39 H 11.037513 12.032352 12.339943 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764538 8.423519 35 H 11.150071 12.173089 12.087975 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431402 9.542930 8.529031 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060732 38 H 4.567524 12.456749 9.351169 8.837697 11.423239 39 H 2.664813 14.566902 11.687093 11.013790 13.134831 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359976 8.868526 43 H 3.377195 6.095169 7.739817 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065289931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713228927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2787 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1712 197. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000154 -0.000000367 2 9 -0.000001830 0.000001782 0.000000711 3 9 0.000000332 0.000000004 0.000000135 4 8 -0.000001233 0.000000059 -0.000000454 5 1 -0.000001335 0.000000421 -0.000000195 6 7 -0.000002267 -0.000000174 -0.000001085 7 7 -0.000001117 -0.000000339 -0.000000739 8 7 -0.000001262 -0.000000432 -0.000000880 9 7 0.000000631 -0.000000193 0.000000091 10 7 0.000003491 -0.000000534 0.000000982 11 6 -0.000001752 -0.000000195 -0.000000877 12 6 -0.000001867 -0.000000343 -0.000001042 13 6 -0.000000706 -0.000000561 -0.000000741 14 6 -0.000000676 -0.000000009 -0.000000322 15 6 -0.000000683 0.000000423 0.000000123 16 6 -0.000001247 0.000000929 0.000000253 17 6 -0.000001286 0.000001371 0.000000596 18 6 -0.000000753 0.000001356 0.000000815 19 6 -0.000000226 0.000000950 0.000000638 20 6 -0.000000202 0.000000447 0.000000314 21 6 -0.000000040 -0.000000106 -0.000000119 22 6 0.000000031 -0.000000162 -0.000000094 23 6 -0.000000018 -0.000000254 -0.000000226 24 6 0.000000620 -0.000000253 0.000000046 25 6 0.000001225 -0.000000312 0.000000238 26 6 0.000001218 -0.000000412 0.000000161 27 6 0.000001797 -0.000000471 0.000000358 28 6 0.000002400 -0.000000433 0.000000632 29 6 0.000002415 -0.000000331 0.000000705 30 6 0.000001834 -0.000000287 0.000000504 31 6 0.000002992 -0.000000478 0.000000851 32 1 -0.000001850 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000395 -0.000001184 34 1 -0.000001690 0.000000936 0.000000075 35 1 -0.000000769 0.000001743 0.000001124 36 1 0.000000415 -0.000000137 0.000000061 37 1 -0.000000167 -0.000000278 -0.000000301 38 1 0.000000761 -0.000000437 -0.000000045 39 1 0.000001797 -0.000000535 0.000000299 40 1 0.000002870 -0.000000308 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000009 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= -1.55D-11 DEPred=-2.02D-12 R= 7.66D+00 Trust test= 7.66D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.05164716D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 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2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00003 -0.00003 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.202821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207801 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440556 12.146417 27 6 0 0.704657 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103392 8.694036 11.286658 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644221 5.110470 3.323692 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175287 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203412 5.376444 12.014762 39 1 0 0.550199 6.231383 14.212720 40 1 0 0.605554 10.239826 12.682328 41 1 0 1.261104 9.371726 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075187 38 H 4.375172 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285061 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446821 9.881645 8.164356 7.315458 8.345301 39 H 13.589735 12.147468 10.237260 9.412690 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776888 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079458 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339922 11.742584 10.769494 40 H 9.884112 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856631 12.833642 11.512445 33 H 9.611150 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423523 35 H 11.150052 12.173070 12.087966 10.959492 9.817801 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244368 43 H 7.790617 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739841 9.860259 9.135320 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066056506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713995507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2425 1989. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000170 -0.000000393 2 9 -0.000001830 0.000001792 0.000000726 3 9 0.000000297 -0.000000014 0.000000115 4 8 -0.000001240 0.000000042 -0.000000475 5 1 -0.000001322 0.000000432 -0.000000193 6 7 -0.000002226 -0.000000200 -0.000001063 7 7 -0.000001152 -0.000000331 -0.000000742 8 7 -0.000001224 -0.000000444 -0.000000858 9 7 0.000000647 -0.000000202 0.000000106 10 7 0.000003485 -0.000000529 0.000000999 11 6 -0.000001752 -0.000000183 -0.000000868 12 6 -0.000001935 -0.000000342 -0.000001076 13 6 -0.000000677 -0.000000560 -0.000000746 14 6 -0.000000663 -0.000000062 -0.000000286 15 6 -0.000000707 0.000000521 0.000000086 16 6 -0.000001271 0.000000917 0.000000233 17 6 -0.000001281 0.000001339 0.000000581 18 6 -0.000000746 0.000001378 0.000000817 19 6 -0.000000184 0.000000877 0.000000692 20 6 -0.000000181 0.000000498 0.000000307 21 6 -0.000000042 -0.000000115 -0.000000100 22 6 0.000000044 -0.000000130 -0.000000114 23 6 -0.000000031 -0.000000235 -0.000000198 24 6 0.000000609 -0.000000256 0.000000039 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001228 -0.000000404 0.000000170 27 6 0.000001811 -0.000000456 0.000000357 28 6 0.000002399 -0.000000426 0.000000626 29 6 0.000002399 -0.000000346 0.000000709 30 6 0.000001813 -0.000000281 0.000000522 31 6 0.000003006 -0.000000492 0.000000811 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000295 38 1 0.000000776 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000299 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000009 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= -1.68D-11 DEPred=-2.20D-12 R= 7.64D+00 Trust test= 7.64D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.86654696D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.018637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446856 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833356 5.707144 5.031705 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071493 6.440558 12.146425 27 6 0 0.704688 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737130 9.179103 12.527197 30 6 0 1.103362 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175273 9.935762 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985579 38 1 0 1.203467 5.376448 12.014776 39 1 0 0.550254 6.231386 14.212734 40 1 0 0.605503 10.239821 12.682317 41 1 0 1.261051 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814884 8.398728 7.279534 7.192884 27 C 6.042411 11.987750 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844579 8.778128 7.119590 7.019217 39 H 6.725655 12.838022 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352124 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543078 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446813 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147459 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156509 8.403663 8.920463 41 H 9.916869 9.034389 6.731696 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258665 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972423 10.310322 9.714110 8.695072 27 C 10.161165 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977717 10.079481 10.555296 10.047939 8.986058 39 H 11.037512 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591988 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195790 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563970 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205466 10.584659 9.764538 8.423519 35 H 11.150070 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837696 11.423238 39 H 2.664813 14.566902 11.687093 11.013789 13.134829 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974729 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449393 10.359977 8.868525 43 H 3.377195 6.095170 7.739818 9.860241 9.135332 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764788 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065358597 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713297594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000156 -0.000000367 2 9 -0.000001829 0.000001783 0.000000713 3 9 0.000000334 0.000000006 0.000000137 4 8 -0.000001233 0.000000060 -0.000000455 5 1 -0.000001334 0.000000421 -0.000000195 6 7 -0.000002264 -0.000000175 -0.000001084 7 7 -0.000001121 -0.000000340 -0.000000739 8 7 -0.000001258 -0.000000432 -0.000000877 9 7 0.000000632 -0.000000194 0.000000091 10 7 0.000003491 -0.000000534 0.000000983 11 6 -0.000001752 -0.000000195 -0.000000877 12 6 -0.000001873 -0.000000342 -0.000001046 13 6 -0.000000705 -0.000000562 -0.000000742 14 6 -0.000000675 -0.000000010 -0.000000321 15 6 -0.000000685 0.000000423 0.000000121 16 6 -0.000001246 0.000000929 0.000000253 17 6 -0.000001285 0.000001372 0.000000595 18 6 -0.000000753 0.000001354 0.000000815 19 6 -0.000000226 0.000000950 0.000000637 20 6 -0.000000204 0.000000445 0.000000314 21 6 -0.000000041 -0.000000108 -0.000000116 22 6 0.000000031 -0.000000159 -0.000000094 23 6 -0.000000019 -0.000000254 -0.000000225 24 6 0.000000620 -0.000000254 0.000000044 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001219 -0.000000412 0.000000162 27 6 0.000001797 -0.000000470 0.000000359 28 6 0.000002399 -0.000000432 0.000000634 29 6 0.000002415 -0.000000332 0.000000705 30 6 0.000001834 -0.000000286 0.000000505 31 6 0.000002994 -0.000000480 0.000000847 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000395 -0.000001184 34 1 -0.000001689 0.000000937 0.000000075 35 1 -0.000000768 0.000001742 0.000001124 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000167 -0.000000277 -0.000000301 38 1 0.000000761 -0.000000438 -0.000000045 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000009 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 1.77D-11 DEPred=-2.02D-12 R=-8.79D+00 Trust test=-8.79D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.86823276D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06854 -0.00000 0.00000 -0.00003 -0.00003 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.005388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440556 12.146417 27 6 0 0.704657 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103392 8.694036 11.286658 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175287 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203412 5.376444 12.014762 39 1 0 0.550199 6.231383 14.212720 40 1 0 0.605554 10.239826 12.682328 41 1 0 1.261104 9.371726 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349663 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837998 10.434146 9.396028 9.285061 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523698 9.440564 4.061915 5.615964 39 H 13.413391 12.575771 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446821 9.881645 8.164356 7.315458 8.345301 39 H 13.589735 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605930 8.200547 7.762837 6.632992 24 C 6.523799 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776888 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234268 9.428497 8.590214 30 C 8.145306 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339922 11.742584 10.769494 40 H 9.884112 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423523 35 H 11.150052 12.173070 12.087966 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244368 43 H 7.790617 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739841 9.860259 9.135320 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066036000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713975001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3341 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000170 -0.000000394 2 9 -0.000001830 0.000001791 0.000000726 3 9 0.000000296 -0.000000015 0.000000114 4 8 -0.000001241 0.000000041 -0.000000475 5 1 -0.000001322 0.000000432 -0.000000193 6 7 -0.000002226 -0.000000200 -0.000001062 7 7 -0.000001152 -0.000000330 -0.000000742 8 7 -0.000001225 -0.000000444 -0.000000859 9 7 0.000000646 -0.000000202 0.000000107 10 7 0.000003485 -0.000000529 0.000000999 11 6 -0.000001752 -0.000000183 -0.000000868 12 6 -0.000001934 -0.000000343 -0.000001076 13 6 -0.000000677 -0.000000560 -0.000000746 14 6 -0.000000663 -0.000000063 -0.000000286 15 6 -0.000000706 0.000000522 0.000000086 16 6 -0.000001271 0.000000916 0.000000233 17 6 -0.000001281 0.000001337 0.000000580 18 6 -0.000000746 0.000001379 0.000000817 19 6 -0.000000183 0.000000876 0.000000693 20 6 -0.000000180 0.000000500 0.000000306 21 6 -0.000000042 -0.000000114 -0.000000100 22 6 0.000000044 -0.000000132 -0.000000114 23 6 -0.000000031 -0.000000235 -0.000000197 24 6 0.000000609 -0.000000257 0.000000040 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001228 -0.000000404 0.000000170 27 6 0.000001811 -0.000000457 0.000000357 28 6 0.000002399 -0.000000426 0.000000626 29 6 0.000002399 -0.000000346 0.000000709 30 6 0.000001813 -0.000000281 0.000000522 31 6 0.000003007 -0.000000492 0.000000811 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000295 38 1 0.000000776 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000299 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000009 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= 1.36D-12 DEPred=-2.01D-12 R=-6.80D-01 Trust test=-6.80D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.78981214D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.918628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446856 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509923 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410663 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114419 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071492 6.440558 12.146425 27 6 0 0.704687 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737130 9.179103 12.527198 30 6 0 1.103363 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175273 9.935762 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985579 38 1 0 1.203466 5.376448 12.014775 39 1 0 0.550253 6.231386 14.212734 40 1 0 0.605504 10.239821 12.682317 41 1 0 1.261052 9.371722 10.461039 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192884 27 C 6.042411 11.987750 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844578 8.778128 7.119590 7.019217 39 H 6.725655 12.838022 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352124 5.932659 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461608 3.706818 4.818507 27 C 12.604959 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543078 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638971 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446813 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147460 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156509 8.403663 8.920464 41 H 9.916869 9.034388 6.731696 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258665 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972423 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738964 9.776893 28 C 10.400113 11.269753 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757840 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466016 9.139052 8.772155 7.657691 38 H 8.977717 10.079480 10.555295 10.047939 8.986058 39 H 11.037512 12.032350 12.339941 11.742597 10.769501 40 H 9.884105 10.591988 10.414465 9.544378 8.797487 41 H 7.484910 8.279048 8.195790 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205465 10.584659 9.764538 8.423519 35 H 11.150070 12.173087 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837696 11.423237 39 H 2.664813 14.566902 11.687094 11.013789 13.134829 40 H 2.667191 13.153030 11.410753 10.281918 11.082041 41 H 4.584259 10.742752 8.974729 7.876859 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449393 10.359977 8.868525 43 H 3.377195 6.095170 7.739819 9.860241 9.135332 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764788 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065386479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713325475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000024 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2891. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2406 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2479 2420. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000156 -0.000000366 2 9 -0.000001830 0.000001783 0.000000713 3 9 0.000000334 0.000000006 0.000000136 4 8 -0.000001233 0.000000059 -0.000000455 5 1 -0.000001334 0.000000421 -0.000000194 6 7 -0.000002263 -0.000000175 -0.000001084 7 7 -0.000001121 -0.000000340 -0.000000739 8 7 -0.000001257 -0.000000432 -0.000000876 9 7 0.000000633 -0.000000195 0.000000091 10 7 0.000003491 -0.000000534 0.000000983 11 6 -0.000001752 -0.000000194 -0.000000878 12 6 -0.000001874 -0.000000342 -0.000001046 13 6 -0.000000705 -0.000000561 -0.000000741 14 6 -0.000000675 -0.000000010 -0.000000321 15 6 -0.000000686 0.000000424 0.000000120 16 6 -0.000001246 0.000000930 0.000000253 17 6 -0.000001285 0.000001372 0.000000595 18 6 -0.000000754 0.000001352 0.000000814 19 6 -0.000000226 0.000000954 0.000000637 20 6 -0.000000204 0.000000443 0.000000315 21 6 -0.000000041 -0.000000108 -0.000000115 22 6 0.000000032 -0.000000158 -0.000000095 23 6 -0.000000019 -0.000000254 -0.000000225 24 6 0.000000620 -0.000000253 0.000000043 25 6 0.000001225 -0.000000312 0.000000238 26 6 0.000001219 -0.000000412 0.000000162 27 6 0.000001798 -0.000000470 0.000000359 28 6 0.000002399 -0.000000432 0.000000634 29 6 0.000002414 -0.000000333 0.000000705 30 6 0.000001833 -0.000000287 0.000000505 31 6 0.000002994 -0.000000480 0.000000847 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000937 0.000000075 35 1 -0.000000768 0.000001743 0.000001124 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000167 -0.000000277 -0.000000301 38 1 0.000000762 -0.000000437 -0.000000045 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000009 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= 1.46D-11 DEPred=-1.92D-12 R=-7.58D+00 Trust test=-7.58D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.76249827D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.872401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318914 18 6 0 0.526649 9.444736 2.298548 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497919 9.376052 24 6 0 1.659224 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440556 12.146417 27 6 0 0.704657 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203413 5.376444 12.014763 39 1 0 0.550200 6.231383 14.212720 40 1 0 0.605554 10.239826 12.682328 41 1 0 1.261103 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349663 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844552 8.778132 7.119590 7.019207 39 H 6.725655 12.837998 10.434146 9.396028 9.285061 40 H 7.133312 11.627289 8.204766 9.012854 8.976901 41 H 4.949786 9.352141 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164356 7.315458 8.345301 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067880 5.468177 4.272723 23 C 6.412590 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310307 9.714101 8.695067 27 C 10.161155 11.131906 11.379098 10.738954 9.776888 28 C 10.400109 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234268 9.428497 8.590214 30 C 8.145306 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339922 11.742585 10.769494 40 H 9.884112 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705438 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423523 35 H 11.150052 12.173070 12.087966 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244369 43 H 7.790617 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331702 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739841 9.860258 9.135320 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066022881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713961882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000024 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2492 1709. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000170 -0.000000394 2 9 -0.000001830 0.000001791 0.000000726 3 9 0.000000296 -0.000000015 0.000000114 4 8 -0.000001240 0.000000041 -0.000000474 5 1 -0.000001323 0.000000432 -0.000000193 6 7 -0.000002227 -0.000000200 -0.000001063 7 7 -0.000001151 -0.000000330 -0.000000742 8 7 -0.000001225 -0.000000443 -0.000000860 9 7 0.000000646 -0.000000201 0.000000107 10 7 0.000003485 -0.000000529 0.000000999 11 6 -0.000001752 -0.000000184 -0.000000868 12 6 -0.000001933 -0.000000343 -0.000001076 13 6 -0.000000678 -0.000000560 -0.000000747 14 6 -0.000000662 -0.000000062 -0.000000287 15 6 -0.000000706 0.000000521 0.000000087 16 6 -0.000001271 0.000000916 0.000000233 17 6 -0.000001282 0.000001338 0.000000580 18 6 -0.000000745 0.000001381 0.000000818 19 6 -0.000000183 0.000000873 0.000000693 20 6 -0.000000180 0.000000501 0.000000306 21 6 -0.000000042 -0.000000113 -0.000000102 22 6 0.000000044 -0.000000133 -0.000000113 23 6 -0.000000031 -0.000000235 -0.000000197 24 6 0.000000609 -0.000000257 0.000000041 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001228 -0.000000404 0.000000170 27 6 0.000001811 -0.000000457 0.000000357 28 6 0.000002399 -0.000000426 0.000000626 29 6 0.000002399 -0.000000346 0.000000709 30 6 0.000001813 -0.000000281 0.000000522 31 6 0.000003006 -0.000000492 0.000000811 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000295 38 1 0.000000776 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000299 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000009 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= -3.41D-11 DEPred=-1.87D-12 R= 1.82D+01 Trust test= 1.82D+01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.70195277D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 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 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.809965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410663 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114419 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071492 6.440558 12.146424 27 6 0 0.704687 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737131 9.179103 12.527198 30 6 0 1.103363 8.694034 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175273 9.935762 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985579 38 1 0 1.203465 5.376448 12.014775 39 1 0 0.550252 6.231386 14.212734 40 1 0 0.605505 10.239821 12.682317 41 1 0 1.261053 9.371722 10.461039 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521828 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844578 8.778128 7.119590 7.019216 39 H 6.725655 12.838021 10.434144 9.396028 9.285068 40 H 7.133312 11.627277 8.204770 9.012854 8.976895 41 H 4.949786 9.352124 5.932659 6.575013 6.575282 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461608 3.706818 4.818507 27 C 12.604959 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204246 3.501431 30 C 10.757315 9.499553 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589728 12.147460 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156509 8.403663 8.920464 41 H 9.916869 9.034388 6.731696 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938902 9.972423 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776893 28 C 10.400112 11.269753 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466016 9.139052 8.772155 7.657691 38 H 8.977717 10.079480 10.555295 10.047939 8.986058 39 H 11.037512 12.032350 12.339941 11.742597 10.769501 40 H 9.884105 10.591988 10.414465 9.544378 8.797487 41 H 7.484911 8.279048 8.195790 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189519 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205465 10.584659 9.764538 8.423519 35 H 11.150069 12.173087 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837696 11.423237 39 H 2.664813 14.566903 11.687094 11.013788 13.134828 40 H 2.667191 13.153030 11.410753 10.281918 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449393 10.359977 8.868525 43 H 3.377195 6.095170 7.739819 9.860241 9.135332 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764787 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065402282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713341278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000024 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2248 2128. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 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 -0.000000635 -0.000000114 -0.000000243 2 9 -0.000001840 0.000001760 0.000000687 3 9 0.000000393 0.000000081 0.000000202 4 8 -0.000001279 0.000000066 -0.000000453 5 1 -0.000001297 0.000000412 -0.000000204 6 7 -0.000002261 -0.000000188 -0.000001093 7 7 -0.000001118 -0.000000363 -0.000000717 8 7 -0.000001261 -0.000000439 -0.000000880 9 7 0.000000659 -0.000000352 0.000000011 10 7 0.000003487 -0.000000529 0.000000996 11 6 -0.000001753 -0.000000188 -0.000000888 12 6 -0.000001874 -0.000000320 -0.000001022 13 6 -0.000000698 -0.000000560 -0.000000729 14 6 -0.000000735 0.000000068 -0.000000174 15 6 -0.000000630 0.000000204 0.000000171 16 6 -0.000001210 0.000000997 0.000000267 17 6 -0.000001309 0.000001263 0.000000615 18 6 -0.000000941 0.000000979 0.000000625 19 6 -0.000000228 0.000001853 0.000000609 20 6 -0.000000087 0.000000021 0.000000451 21 6 -0.000000097 -0.000000183 0.000000004 22 6 0.000000059 -0.000000028 -0.000000143 23 6 0.000000013 -0.000000267 -0.000000342 24 6 0.000000644 -0.000000151 -0.000000075 25 6 0.000001225 -0.000000321 0.000000243 26 6 0.000001203 -0.000000426 0.000000200 27 6 0.000001773 -0.000000358 0.000000377 28 6 0.000002383 -0.000000418 0.000000690 29 6 0.000002407 -0.000000400 0.000000791 30 6 0.000001831 -0.000000247 0.000000526 31 6 0.000003047 -0.000000549 0.000000668 32 1 -0.000001850 -0.000000079 -0.000000833 33 1 -0.000002100 -0.000000390 -0.000001191 34 1 -0.000001692 0.000000956 0.000000074 35 1 -0.000000780 0.000001792 0.000001101 36 1 0.000000419 -0.000000231 0.000000044 37 1 -0.000000158 -0.000000239 -0.000000320 38 1 0.000000748 -0.000000432 -0.000000052 39 1 0.000001790 -0.000000530 0.000000266 40 1 0.000002890 -0.000000329 0.000000906 41 1 0.000001841 -0.000000225 0.000000580 42 1 -0.000000226 -0.000000726 -0.000000682 43 1 -0.000000758 -0.000000873 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000074 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 3.09D-11 DEPred=-1.81D-12 R=-1.71D+01 Trust test=-1.71D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.80108954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13513 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.06178 D81 0.07224 -0.00000 0.00000 -0.00009 -0.00009 0.07215 D82 -3.06854 -0.00000 0.00000 -0.00008 -0.00008 -3.06862 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.003901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234408 5.337687 7.762976 2 9 0 -0.207807 7.359411 1.446873 3 9 0 3.021723 10.099792 4.842641 4 8 0 2.778018 5.894571 5.090838 5 1 0 1.833384 5.707133 5.031710 6 7 0 4.858093 6.236930 1.509918 7 7 0 4.811934 8.239456 2.552730 8 7 0 4.709562 7.232507 3.448181 9 7 0 1.913369 7.710855 8.767356 10 7 0 -0.152264 9.184181 15.913780 11 6 0 4.902496 7.589936 1.410657 12 6 0 4.726657 6.050776 2.807209 13 6 0 4.458344 7.509270 4.837486 14 6 0 2.967660 7.287507 5.177277 15 6 0 2.070902 8.054726 4.158666 16 6 0 1.280507 7.344763 3.255839 17 6 0 0.549327 8.051904 2.318922 18 6 0 0.526629 9.444715 2.298554 19 6 0 1.345452 10.136866 3.167228 20 6 0 2.114399 9.440411 4.052142 21 6 0 2.615263 7.815126 6.503891 22 6 0 2.246380 7.099554 7.624132 23 6 0 1.783862 5.497919 9.376054 24 6 0 1.659230 6.840550 9.749082 25 6 0 1.273359 7.321749 11.081136 26 6 0 1.071403 6.440552 12.146401 27 6 0 0.704595 6.915504 13.391555 28 6 0 0.535423 8.288955 13.586157 29 6 0 0.737218 9.179112 12.527216 30 6 0 1.103452 8.694041 11.286671 31 6 0 0.155955 8.783333 14.871021 32 1 0 5.010943 8.109767 0.473423 33 1 0 4.644242 5.110483 3.323692 34 1 0 1.264721 6.266206 3.222209 35 1 0 -0.175313 9.935721 1.632010 36 1 0 2.629782 8.888799 6.625501 37 1 0 1.621479 4.624659 9.985582 38 1 0 1.203301 5.376435 12.014734 39 1 0 0.550088 6.231376 14.212690 40 1 0 0.605660 10.239837 12.682352 41 1 0 1.261212 9.371735 10.461076 42 1 0 4.739383 8.538954 5.022760 43 1 0 5.050570 6.842242 5.460670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067173 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785162 4.443819 4.554487 0.964864 0.000000 6 N 6.840547 5.189150 5.422269 4.155347 4.672533 7 N 6.496965 5.214901 3.451000 4.009650 4.629229 8 N 5.322986 5.310542 3.607582 2.866925 3.620322 9 N 2.596877 7.629703 4.726400 4.190858 4.239853 10 N 9.323483 14.581641 11.553469 11.685211 11.595349 11 C 7.248673 5.115627 4.649215 4.575084 5.106507 12 C 5.592801 5.283178 4.841934 3.006087 3.665723 13 C 4.268507 5.769894 2.962214 2.344128 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516645 3.609681 2.356730 2.456670 2.515912 16 C 5.025193 2.342573 3.624909 2.777195 2.478148 17 C 6.312226 1.346576 4.083595 4.159888 3.808670 18 C 7.045856 2.369229 3.623120 5.046694 4.811160 19 C 6.703973 3.617525 2.370289 4.873354 4.830828 20 C 5.533266 4.063327 1.372192 3.753966 3.869868 21 C 2.805004 5.809546 2.853885 2.389925 2.687431 22 C 1.767369 6.651999 4.164046 2.855206 2.971541 23 C 1.682464 8.384736 6.577337 4.416871 4.349661 24 C 2.556178 8.525357 6.045842 4.883216 4.854747 25 C 3.983755 9.747527 7.049334 6.339125 6.286189 26 C 4.667259 10.814831 8.398731 7.279533 7.192868 27 C 6.042412 11.987700 9.412370 8.616455 8.521815 28 C 6.745812 12.197486 9.268759 9.106743 9.029346 29 C 6.300485 11.268469 8.069654 8.381695 8.332997 30 C 4.996059 10.016100 6.868873 7.002111 6.969861 31 C 8.168033 13.504356 10.512568 10.529584 10.444560 32 H 8.278354 5.361528 5.196851 5.586911 6.053719 33 H 5.056298 5.667671 5.461957 2.687078 3.342789 34 H 4.735082 2.552499 4.517659 2.433096 1.977431 35 H 8.033518 2.583158 4.533885 6.084122 5.785652 36 H 3.749741 6.099928 2.190597 3.367873 3.646562 37 H 2.413311 9.150667 7.641178 5.187367 5.075185 38 H 4.375173 10.844497 8.778137 7.119589 7.019188 39 H 6.725655 12.837950 10.434148 9.396026 9.285046 40 H 7.133313 11.627320 8.204757 9.012855 8.976917 41 H 4.949788 9.352182 5.932645 6.575015 6.575310 42 H 4.902223 6.217152 2.327878 3.293076 4.057600 43 H 3.936377 6.635402 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028361 0.000000 10 N 15.532585 14.284727 13.521743 7.583462 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441269 12 C 1.317153 2.205074 1.344480 6.796603 14.331933 13 C 3.584879 2.424522 1.438707 4.686301 12.113931 14 C 4.257578 3.346013 2.455000 3.765557 11.340361 15 C 4.253079 3.182202 2.853657 4.624185 12.016690 16 C 4.132149 3.710231 3.436279 5.559799 12.870888 17 C 4.744900 4.273132 4.387960 6.599942 13.659958 18 C 5.447330 4.458822 4.869542 6.839205 13.634630 19 C 5.504073 3.999283 4.453254 6.129396 12.869551 20 C 4.924738 3.311680 3.460416 5.026432 12.078984 21 C 5.697434 4.540605 3.750053 2.372088 9.903511 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834339 2.298776 7.751063 24 C 8.858945 7.980223 7.011384 1.336339 6.839416 25 C 10.277906 9.278868 8.371228 2.431993 5.371732 26 C 11.292264 10.453045 9.461629 3.706820 4.818507 27 C 12.604971 11.666328 10.724315 4.845300 3.498960 28 C 12.989682 11.833322 11.014449 5.045174 2.586923 29 C 12.125135 10.815574 10.099390 4.204243 3.501430 30 C 10.757305 9.499537 8.751116 2.823043 4.819460 31 C 14.391433 13.180070 12.394421 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862473 16.316179 33 H 2.145784 3.226914 2.126675 6.622165 14.075219 34 H 3.980593 4.113956 3.584932 5.766837 13.099557 35 H 6.247490 5.347679 5.870933 7.760528 14.301549 36 H 6.177942 4.665930 4.142964 2.547222 9.700471 37 H 9.214769 8.859630 7.686009 3.330747 7.686282 38 H 11.155676 10.523718 9.440588 4.061918 5.615963 39 H 13.413402 12.575786 11.583529 5.805089 3.479377 40 H 12.606733 11.149148 10.543053 4.840769 3.482956 41 H 10.143361 8.742518 8.102352 2.460187 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956540 43 H 4.001486 3.235007 2.078149 4.640117 11.908890 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558963 0.000000 16 C 4.072298 3.708318 3.553494 2.557672 1.394227 17 C 4.470843 4.657577 4.681670 3.821365 2.387438 18 C 4.834953 5.423817 5.064633 4.347324 2.788703 19 C 4.714335 5.315853 4.402740 3.845868 2.417547 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518556 3.581347 2.557864 3.598972 23 C 8.806245 7.219101 5.638881 4.715265 5.817283 24 C 8.978289 7.630364 5.692627 4.776312 5.735542 25 C 10.332507 9.055303 7.011594 6.142261 7.006705 26 C 11.456637 10.036598 8.126116 7.271988 8.210265 27 C 12.712952 11.355753 9.360304 8.528435 9.402705 28 C 12.953870 11.779712 9.619588 8.810672 9.554588 29 C 11.977183 10.962694 8.704430 7.910414 8.548426 30 C 10.638958 9.592484 7.365526 6.540513 7.221713 31 C 14.322543 13.186878 10.991161 10.203522 10.906532 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274036 3.493371 3.788609 2.786637 2.173864 35 H 5.597843 6.364213 6.134617 5.427728 3.868801 36 H 5.834970 5.199098 2.905811 2.185326 2.663325 37 H 9.648175 7.950156 6.547647 5.658865 6.776451 38 H 11.446837 9.881665 8.164385 7.315462 8.345285 39 H 13.589746 12.147483 10.237282 9.412691 10.330580 40 H 12.350542 11.491271 9.156478 8.403657 8.920474 41 H 9.916846 9.034366 6.731656 5.930810 6.489259 42 H 3.738252 3.331645 1.083309 2.174626 2.846388 43 H 4.121113 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387573 1.379905 0.000000 20 C 2.391906 2.716883 2.365608 1.363599 0.000000 21 C 3.542972 4.673127 4.970192 4.258663 2.983871 22 C 4.480516 5.650860 6.067875 5.468174 4.272721 23 C 6.412583 7.605921 8.200539 7.762831 6.632988 24 C 6.523792 7.609635 7.973382 7.367833 6.278661 25 C 7.825334 8.822343 9.066330 8.400001 7.389373 26 C 8.938871 9.972380 10.310279 9.714082 8.695057 27 C 10.161135 11.131878 11.379071 10.738935 9.776877 28 C 10.400102 11.269737 11.346623 10.612493 9.732238 29 C 9.466702 10.272058 10.234277 9.428501 8.590215 30 C 8.145316 9.007770 9.037836 8.250192 7.342853 31 C 11.757830 12.579544 12.595307 11.841695 11.014327 32 H 4.716272 4.828584 5.022177 4.980114 4.792474 33 H 4.038727 5.140996 6.065575 6.014234 5.067446 34 H 1.079196 2.125190 3.391288 3.871891 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843012 3.894462 2.681804 37 H 7.266682 8.466002 9.139039 8.772147 7.657685 38 H 8.977668 10.079415 10.555233 10.047899 8.986038 39 H 11.037469 12.032292 12.339884 11.742559 10.769481 40 H 9.884130 10.592021 10.414496 9.544396 8.797494 41 H 7.484947 8.279095 8.195835 7.334354 6.465839 42 H 4.063487 5.010442 5.097940 4.185103 2.940283 43 H 4.396269 5.620948 6.102285 5.462813 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009232 4.718662 3.011806 2.500535 1.397170 27 C 7.204158 5.972784 4.393019 3.766239 2.413828 28 C 7.396536 6.315679 5.203216 4.252525 2.784811 29 C 6.455073 5.535555 4.957467 3.746600 2.414207 30 C 5.092450 4.154861 3.785316 2.471538 1.397963 31 C 8.774650 7.728027 6.605959 5.680537 4.212844 32 H 6.495586 7.732786 9.823067 9.943980 11.274488 33 H 4.641714 5.310360 6.705442 7.293083 8.742452 34 H 3.872022 4.586398 6.223309 6.563961 7.929500 35 H 6.001621 7.057901 9.137980 8.878766 9.910473 36 H 1.080635 2.084624 4.447379 3.859281 4.914082 37 H 4.825853 3.477363 1.077254 2.228795 2.931845 38 H 6.189527 4.830584 2.704523 2.735815 2.158879 39 H 8.136265 6.858589 5.045118 4.639514 3.393916 40 H 6.934775 6.175672 5.899623 4.611858 3.394842 41 H 4.462712 3.765849 4.056709 2.659370 2.141743 42 H 2.688784 3.879957 6.077348 5.891523 7.085113 43 H 2.822328 3.551092 5.273406 5.467327 6.788732 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784388 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432404 13.669273 13.856630 12.833634 11.512437 33 H 9.611162 10.960874 11.502315 10.794602 9.422744 34 H 8.927988 10.205436 10.584650 9.764550 8.423535 35 H 11.150019 12.173038 12.087954 10.959502 9.817815 36 H 6.237210 7.306142 7.293619 6.204540 4.908576 37 H 2.875619 4.205864 5.250783 5.290072 4.303610 38 H 1.080314 2.124400 3.376123 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282730 9.431428 9.542932 8.529009 7.244351 43 H 7.790643 9.043882 9.407607 8.602444 7.276757 31 32 33 34 35 31 C 0.000000 32 H 15.209058 0.000000 33 H 12.921894 4.153819 0.000000 34 H 11.969132 4.998872 3.573116 0.000000 35 H 13.293200 5.619046 7.026579 4.250620 0.000000 36 H 8.609271 6.642657 5.407001 4.508190 5.822333 37 H 6.581022 10.682491 7.331705 6.968871 10.060716 38 H 4.567523 12.456770 9.351204 8.837645 11.423162 39 H 2.664813 14.566916 11.687120 11.013745 13.134759 40 H 2.667191 13.153010 11.410737 10.281946 11.082079 41 H 4.584258 10.742731 8.974709 7.876898 8.962929 42 H 10.865348 4.577600 3.827570 4.525555 6.132078 43 H 10.783311 5.145952 2.780425 4.435672 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589035 2.203973 0.000000 39 H 8.303762 4.647350 2.447166 0.000000 40 H 6.527466 6.311471 4.945257 4.291012 0.000000 41 H 4.100957 4.784413 4.287147 4.943901 2.473341 42 H 2.672375 7.047881 8.449444 10.360016 8.868484 43 H 3.377194 6.095176 7.739885 9.860292 9.135292 41 42 43 41 H 0.000000 42 H 6.508954 0.000000 43 H 6.764734 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): 0.3355173 0.0584718 0.0557015 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6068247313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5716186309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000074 -0.000042 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2129 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2782 117. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000577 -0.000000239 -0.000000520 2 9 -0.000001817 0.000001825 0.000000766 3 9 0.000000153 -0.000000128 -0.000000026 4 8 -0.000001223 -0.000000017 -0.000000492 5 1 -0.000001345 0.000000446 -0.000000188 6 7 -0.000002177 -0.000000203 -0.000001019 7 7 -0.000001192 -0.000000329 -0.000000781 8 7 -0.000001170 -0.000000451 -0.000000791 9 7 0.000000639 -0.000000097 0.000000159 10 7 0.000003477 -0.000000522 0.000001019 11 6 -0.000001753 -0.000000163 -0.000000878 12 6 -0.000002018 -0.000000367 -0.000001146 13 6 -0.000000642 -0.000000555 -0.000000784 14 6 -0.000000588 -0.000000123 -0.000000279 15 6 -0.000000802 0.000000815 -0.000000032 16 6 -0.000001302 0.000000846 0.000000242 17 6 -0.000001299 0.000001367 0.000000506 18 6 -0.000000603 0.000001680 0.000000958 19 6 -0.000000156 0.000000179 0.000000749 20 6 -0.000000151 0.000000864 0.000000294 21 6 0.000000004 -0.000000089 -0.000000226 22 6 0.000000037 -0.000000175 -0.000000066 23 6 -0.000000065 -0.000000203 -0.000000073 24 6 0.000000581 -0.000000357 0.000000142 25 6 0.000001229 -0.000000325 0.000000234 26 6 0.000001240 -0.000000404 0.000000171 27 6 0.000001838 -0.000000531 0.000000334 28 6 0.000002392 -0.000000397 0.000000638 29 6 0.000002397 -0.000000319 0.000000648 30 6 0.000001795 -0.000000283 0.000000524 31 6 0.000002997 -0.000000471 0.000000853 32 1 -0.000001844 -0.000000087 -0.000000817 33 1 -0.000002110 -0.000000392 -0.000001178 34 1 -0.000001678 0.000000905 0.000000072 35 1 -0.000000755 0.000001726 0.000001127 36 1 0.000000409 -0.000000064 0.000000059 37 1 -0.000000191 -0.000000303 -0.000000275 38 1 0.000000799 -0.000000441 -0.000000042 39 1 0.000001814 -0.000000540 0.000000317 40 1 0.000002850 -0.000000303 0.000000917 41 1 0.000001805 -0.000000208 0.000000556 42 1 -0.000000246 -0.000000675 -0.000000658 43 1 -0.000000750 -0.000000891 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000066 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= -1.05D-11 DEPred=-2.00D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.21583531D-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: 0.42909 0.57091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 -0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 -0.00000 0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 -0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 0.00000 -0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 0.00000 -0.00000 2.03564 R17 2.03328 0.00000 -0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 -0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 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0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 -0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 -0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 -0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 -0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 -0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 -0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 -0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 0.00000 -0.04786 D71 0.09124 0.00000 -0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 -0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 -0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 -0.00000 -0.00000 -0.00000 3.13486 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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=-2.242073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337687 7.762973 2 9 0 -0.207800 7.359434 1.446863 3 9 0 3.021735 10.099792 4.842645 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031706 6 7 0 4.858089 6.236919 1.509921 7 7 0 4.811941 8.239445 2.552734 8 7 0 4.709560 7.232495 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902501 7.589925 1.410661 12 6 0 4.726648 6.050765 2.807211 13 6 0 4.458341 7.509260 4.837489 14 6 0 2.967654 7.287505 5.177277 15 6 0 2.070904 8.054732 4.158664 16 6 0 1.280508 7.344774 3.255834 17 6 0 0.549335 8.051921 2.318914 18 6 0 0.526646 9.444732 2.298548 19 6 0 1.345470 10.136876 3.167226 20 6 0 2.114410 9.440416 4.052142 21 6 0 2.615258 7.815125 6.503891 22 6 0 2.246373 7.099554 7.624131 23 6 0 1.783850 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071454 6.440555 12.146414 27 6 0 0.704648 6.915506 13.391569 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737169 9.179107 12.527206 30 6 0 1.103402 8.694037 11.286660 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644224 5.110472 3.323694 34 1 0 1.264715 6.266218 3.222202 35 1 0 -0.175290 9.935744 1.632002 36 1 0 2.629783 8.888798 6.625502 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203395 5.376442 12.014758 39 1 0 0.550182 6.231381 14.212715 40 1 0 0.605572 10.239828 12.682333 41 1 0 1.261122 9.371727 10.461055 42 1 0 4.739385 8.538942 5.022764 43 1 0 5.050561 6.842228 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785163 4.443821 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422272 4.155346 4.672534 7 N 6.496964 5.214899 3.451003 4.009650 4.629230 8 N 5.322984 5.310540 3.607584 2.866924 3.620322 9 N 2.596877 7.629710 4.726400 4.190859 4.239854 10 N 9.323482 14.581652 11.553471 11.685211 11.595349 11 C 7.248672 5.115625 4.649218 4.575084 5.106508 12 C 5.592798 5.283175 4.841935 3.006086 3.665723 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811161 19 C 6.703976 3.617524 2.370289 4.873354 4.830828 20 C 5.533268 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809548 2.853885 2.389925 2.687431 22 C 1.767370 6.652003 4.164046 2.855206 2.971541 23 C 1.682465 8.384745 6.577338 4.416872 4.349663 24 C 2.556178 8.525366 6.045843 4.883217 4.854748 25 C 3.983754 9.747537 7.049335 6.339125 6.286190 26 C 4.667259 10.814862 8.398729 7.279533 7.192877 27 C 6.042411 11.987729 9.412368 8.616455 8.521823 28 C 6.745811 12.197497 9.268760 9.106743 9.029346 29 C 6.300485 11.268460 8.069658 8.381694 8.332990 30 C 4.996058 10.016088 6.868878 7.002110 6.969853 31 C 8.168032 13.504367 10.512570 10.529585 10.444560 32 H 8.278354 5.361525 5.196855 5.586911 6.053720 33 H 5.056295 5.667668 5.461958 2.687076 3.342788 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190596 3.367873 3.646561 37 H 2.413312 9.150676 7.641179 5.187369 5.075188 38 H 4.375172 10.844544 8.778131 7.119589 7.019205 39 H 6.725654 12.837991 10.434145 9.396027 9.285059 40 H 7.133312 11.627296 8.204764 9.012855 8.976905 41 H 4.949787 9.352150 5.932653 6.575014 6.575294 42 H 4.902221 6.217149 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113929 14 C 4.257578 3.346013 2.455000 3.765557 11.340362 15 C 4.253079 3.182203 2.853657 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273130 4.387958 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504072 3.999283 4.453253 6.129401 12.869560 20 C 4.924739 3.311681 3.460417 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372088 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751062 24 C 8.858943 7.980222 7.011382 1.336339 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292256 10.453035 9.461617 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498960 28 C 12.989681 11.833322 11.014447 5.045174 2.586923 29 C 12.125140 10.815583 10.099397 4.204245 3.501430 30 C 10.757311 9.499547 8.751125 2.823044 4.819460 31 C 14.391432 13.180070 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075215 34 H 3.980590 4.113954 3.584929 5.766841 13.099563 35 H 6.247488 5.347677 5.870931 7.760535 14.301563 36 H 6.177943 4.665931 4.142965 2.547222 9.700473 37 H 9.214767 8.859630 7.686008 3.330747 7.686278 38 H 11.155662 10.523701 9.440567 4.061915 5.615964 39 H 13.413391 12.575773 11.583513 5.805088 3.479377 40 H 12.606742 11.149163 10.543067 4.840771 3.482956 41 H 10.143372 8.742535 8.102370 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714334 5.315852 4.402739 3.845868 2.417546 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581346 2.557864 3.598974 23 C 8.806244 7.219098 5.638878 4.715265 5.817287 24 C 8.978289 7.630361 5.692624 4.776312 5.735546 25 C 10.332507 9.055300 7.011592 6.142261 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210275 27 C 12.712945 11.355743 9.360291 8.528434 9.402714 28 C 12.953871 11.779710 9.619586 8.810672 9.554592 29 C 11.977190 10.962699 8.704439 7.910416 8.548424 30 C 10.638965 9.592490 7.365536 6.540515 7.221710 31 C 14.322544 13.186876 10.991159 10.203522 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868801 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648174 7.950154 6.547645 5.658866 6.776455 38 H 11.446823 9.881646 8.164360 7.315458 8.345299 39 H 13.589736 12.147469 10.237263 9.412689 10.330592 40 H 12.350553 11.491281 9.156495 8.403660 8.920469 41 H 9.916859 9.034378 6.731679 5.930814 6.489249 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387572 1.379905 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200546 7.762836 6.632991 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938889 9.972405 10.310304 9.714098 8.695066 27 C 10.161153 11.131902 11.379094 10.738952 9.776886 28 C 10.400109 11.269747 11.346633 10.612501 9.732243 29 C 9.466696 10.272052 10.234272 9.428499 8.590214 30 C 8.145309 9.007761 9.037829 8.250188 7.342852 31 C 11.757836 12.579554 12.595318 11.841703 11.014332 32 H 4.716271 4.828583 5.022175 4.980114 4.792476 33 H 4.038725 5.140994 6.065573 6.014233 5.067446 34 H 1.079196 2.125190 3.391288 3.871890 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772152 7.657688 38 H 8.977696 10.079452 10.555269 10.047922 8.986049 39 H 11.037494 12.032326 12.339917 11.742581 10.769492 40 H 9.884116 10.592003 10.414480 9.544386 8.797490 41 H 7.484927 8.279069 8.195810 7.334338 6.465832 42 H 4.063485 5.010440 5.097938 4.185101 2.940282 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011806 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252524 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310357 6.705438 7.293079 8.742448 34 H 3.872022 4.586401 6.223315 6.563966 7.929506 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704524 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765851 4.056707 2.659370 2.141743 42 H 2.688784 3.879956 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611150 10.960864 11.502312 10.794606 9.422749 34 H 8.928006 10.205453 10.584655 9.764544 8.423527 35 H 11.150049 12.173067 12.087966 10.959496 9.817806 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282714 9.431413 9.542931 8.529021 7.244365 43 H 7.790620 9.043862 9.407603 8.602455 7.276770 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998870 3.573112 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331702 6.968878 10.060725 38 H 4.567524 12.456758 9.351184 8.837674 11.423206 39 H 2.664813 14.566908 11.687104 11.013770 13.134800 40 H 2.667191 13.153021 11.410746 10.281931 11.082059 41 H 4.584258 10.742743 8.974720 7.876877 8.962900 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589029 2.203977 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449415 10.359994 8.868507 43 H 3.377194 6.095172 7.739847 9.860263 9.135314 41 42 43 41 H 0.000000 42 H 6.508983 0.000000 43 H 6.764764 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066669847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714608840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3463 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3262 2769. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000579 -0.000000201 -0.000000466 2 9 -0.000001804 0.000001823 0.000000761 3 9 0.000000318 -0.000000015 0.000000112 4 8 -0.000001203 0.000000050 -0.000000463 5 1 -0.000001365 0.000000422 -0.000000191 6 7 -0.000002242 -0.000000174 -0.000001062 7 7 -0.000001143 -0.000000337 -0.000000754 8 7 -0.000001238 -0.000000430 -0.000000856 9 7 0.000000631 -0.000000073 0.000000104 10 7 0.000003488 -0.000000532 0.000000987 11 6 -0.000001750 -0.000000194 -0.000000869 12 6 -0.000001908 -0.000000352 -0.000001084 13 6 -0.000000705 -0.000000566 -0.000000765 14 6 -0.000000615 -0.000000030 -0.000000402 15 6 -0.000000769 0.000000537 0.000000033 16 6 -0.000001270 0.000000920 0.000000248 17 6 -0.000001251 0.000001452 0.000000584 18 6 -0.000000623 0.000001584 0.000000952 19 6 -0.000000270 0.000000336 0.000000607 20 6 -0.000000282 0.000000689 0.000000229 21 6 0.000000004 -0.000000088 -0.000000226 22 6 0.000000009 -0.000000210 -0.000000035 23 6 -0.000000043 -0.000000265 -0.000000130 24 6 0.000000597 -0.000000341 0.000000119 25 6 0.000001221 -0.000000303 0.000000246 26 6 0.000001217 -0.000000421 0.000000175 27 6 0.000001803 -0.000000493 0.000000351 28 6 0.000002397 -0.000000424 0.000000638 29 6 0.000002415 -0.000000321 0.000000691 30 6 0.000001831 -0.000000275 0.000000502 31 6 0.000002988 -0.000000468 0.000000872 32 1 -0.000001848 -0.000000087 -0.000000817 33 1 -0.000002105 -0.000000399 -0.000001180 34 1 -0.000001683 0.000000935 0.000000078 35 1 -0.000000742 0.000001710 0.000001155 36 1 0.000000411 -0.000000066 0.000000072 37 1 -0.000000180 -0.000000305 -0.000000279 38 1 0.000000771 -0.000000447 -0.000000048 39 1 0.000001798 -0.000000539 0.000000306 40 1 0.000002867 -0.000000300 0.000000920 41 1 0.000001826 -0.000000207 0.000000562 42 1 -0.000000235 -0.000000688 -0.000000661 43 1 -0.000000739 -0.000000904 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000045 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= -2.05D-11 DEPred=-2.24D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.31314938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 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0.00357 D9 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 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0.00000 -3.10126 D64 0.09437 -0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06620 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08059 -0.00000 0.00000 -0.00001 -0.00001 -3.08059 D80 0.06183 -0.00000 0.00000 -0.00001 -0.00001 0.06182 D81 0.07220 -0.00000 0.00000 -0.00001 -0.00001 0.07219 D82 -3.06857 -0.00000 0.00000 -0.00001 -0.00001 -3.06858 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13396 0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.069179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234396 5.337686 7.762974 2 9 0 -0.207803 7.359430 1.446867 3 9 0 3.021735 10.099792 4.842643 4 8 0 2.778007 5.894571 5.090835 5 1 0 1.833372 5.707138 5.031708 6 7 0 4.858089 6.236921 1.509919 7 7 0 4.811939 8.239447 2.552732 8 7 0 4.709561 7.232498 3.448183 9 7 0 1.913368 7.710854 8.767357 10 7 0 -0.152260 9.184180 15.913783 11 6 0 4.902499 7.589928 1.410659 12 6 0 4.726650 6.050767 2.807209 13 6 0 4.458343 7.509261 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070904 8.054731 4.158665 16 6 0 1.280507 7.344772 3.255836 17 6 0 0.549333 8.051918 2.318917 18 6 0 0.526643 9.444729 2.298551 19 6 0 1.345467 10.136873 3.167227 20 6 0 2.114409 9.440415 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246375 7.099553 7.624132 23 6 0 1.783852 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071444 6.440555 12.146412 27 6 0 0.704637 6.915506 13.391567 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737177 9.179108 12.527207 30 6 0 1.103411 8.694038 11.286662 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010950 8.109759 0.473425 33 1 0 4.644228 5.110475 3.323692 34 1 0 1.264716 6.266216 3.222205 35 1 0 -0.175295 9.935740 1.632006 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621462 4.624659 9.985581 38 1 0 1.203377 5.376441 12.014754 39 1 0 0.550163 6.231381 14.212711 40 1 0 0.605588 10.239830 12.682335 41 1 0 1.261139 9.371728 10.461059 42 1 0 4.739386 8.538944 5.022763 43 1 0 5.050564 6.842231 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067177 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443821 4.554488 0.964864 0.000000 6 N 6.840547 5.189148 5.422270 4.155346 4.672534 7 N 6.496965 5.214899 3.451000 4.009650 4.629230 8 N 5.322985 5.310541 3.607582 2.866925 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239852 10 N 9.323482 14.581648 11.553472 11.685212 11.595348 11 C 7.248673 5.115626 4.649216 4.575084 5.106509 12 C 5.592800 5.283176 4.841934 3.006086 3.665724 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312230 1.346576 4.083595 4.159888 3.808672 18 C 7.045860 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384743 6.577340 4.416873 4.349662 24 C 2.556178 8.525363 6.045845 4.883217 4.854747 25 C 3.983755 9.747534 7.049337 6.339126 6.286188 26 C 4.667259 10.814854 8.398732 7.279534 7.192875 27 C 6.042412 11.987722 9.412370 8.616456 8.521821 28 C 6.745812 12.197492 9.268762 9.106744 9.029345 29 C 6.300485 11.268459 8.069659 8.381695 8.332990 30 C 4.996059 10.016088 6.868878 7.002111 6.969853 31 C 8.168032 13.504362 10.512571 10.529585 10.444559 32 H 8.278355 5.361526 5.196852 5.586910 6.053721 33 H 5.056297 5.667670 5.461958 2.687077 3.342789 34 H 4.735085 2.552499 4.517659 2.433095 1.977433 35 H 8.033523 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150673 7.641181 5.187370 5.075187 38 H 4.375173 10.844534 8.778134 7.119591 7.019201 39 H 6.725655 12.837982 10.434148 9.396028 9.285056 40 H 7.133312 11.627298 8.204764 9.012855 8.976906 41 H 4.949787 9.352154 5.932653 6.575014 6.575296 42 H 4.902222 6.217150 2.327877 3.293076 4.057600 43 H 3.936375 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016692 16 C 4.132148 3.710230 3.436279 5.559802 12.870892 17 C 4.744899 4.273131 4.387959 6.599946 13.659964 18 C 5.447329 4.458820 4.869541 6.839209 13.634637 19 C 5.504071 3.999282 4.453252 6.129399 12.869557 20 C 4.924739 3.311680 3.460416 5.026435 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796600 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839416 25 C 10.277906 9.278869 8.371227 2.431994 5.371732 26 C 11.292259 10.453038 9.461621 3.706820 4.818507 27 C 12.604967 11.666323 10.724308 4.845299 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815581 10.099397 4.204244 3.501431 30 C 10.757310 9.499545 8.751124 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075218 34 H 3.980592 4.113955 3.584930 5.766840 13.099560 35 H 6.247489 5.347677 5.870932 7.760532 14.301557 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686010 3.330747 7.686280 38 H 11.155667 10.523706 9.440573 4.061916 5.615964 39 H 13.413395 12.575777 11.583518 5.805088 3.479377 40 H 12.606741 11.149160 10.543065 4.840771 3.482956 41 H 10.143370 8.742532 8.102367 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640116 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681670 3.821365 2.387438 18 C 4.834952 5.423815 5.064633 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219100 5.638881 4.715266 5.817287 24 C 8.978290 7.630363 5.692626 4.776313 5.735545 25 C 10.332508 9.055302 7.011593 6.142262 7.006708 26 C 11.456633 10.036592 8.126106 7.271987 8.210273 27 C 12.712948 11.355747 9.360295 8.528435 9.402712 28 C 12.953871 11.779712 9.619587 8.810673 9.554590 29 C 11.977188 10.962699 8.704439 7.910416 8.548424 30 C 10.638964 9.592489 7.365535 6.540515 7.221710 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648176 7.950156 6.547647 5.658867 6.776454 38 H 11.446827 9.881652 8.164366 7.315459 8.345296 39 H 13.589739 12.147474 10.237268 9.412691 10.330590 40 H 12.350551 11.491280 9.156493 8.403659 8.920469 41 H 9.916857 9.034376 6.731675 5.930813 6.489250 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272722 23 C 6.412588 7.605927 8.200545 7.762835 6.632991 24 C 6.523796 7.609641 7.973388 7.367837 6.278664 25 C 7.825338 8.822349 9.066336 8.400006 7.389376 26 C 8.938885 9.972399 10.310298 9.714094 8.695064 27 C 10.161149 11.131897 11.379089 10.738948 9.776884 28 C 10.400106 11.269744 11.346629 10.612498 9.732242 29 C 9.466696 10.272051 10.234271 9.428498 8.590214 30 C 8.145308 9.007762 9.037829 8.250188 7.342851 31 C 11.757834 12.579550 12.595314 11.841700 11.014330 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266686 8.466008 9.139044 8.772150 7.657688 38 H 8.977691 10.079445 10.555262 10.047917 8.986047 39 H 11.037489 12.032318 12.339910 11.742576 10.769490 40 H 9.884117 10.592004 10.414480 9.544386 8.797490 41 H 7.484929 8.279072 8.195813 7.334340 6.465833 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620948 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785315 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310359 6.705441 7.293081 8.742451 34 H 3.872022 4.586400 6.223314 6.563964 7.929504 35 H 6.001623 7.057905 9.137986 8.878773 9.910480 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931844 38 H 6.189524 4.830582 2.704524 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934778 6.175674 5.899622 4.611858 3.394842 41 H 4.462716 3.765850 4.056707 2.659370 2.141743 42 H 2.688784 3.879957 6.077347 5.891522 7.085112 43 H 2.822328 3.551091 5.273404 5.467325 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432400 13.669270 13.856631 12.833640 11.512442 33 H 9.611155 10.960868 11.502314 10.794606 9.422749 34 H 8.928002 10.205449 10.584653 9.764543 8.423527 35 H 11.150041 12.173059 12.087961 10.959494 9.817805 36 H 6.237208 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205864 5.250781 5.290069 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282718 9.431417 9.542932 8.529020 7.244363 43 H 7.790627 9.043868 9.407605 8.602454 7.276769 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998871 3.573114 0.000000 35 H 13.293207 5.619045 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682493 7.331705 6.968876 10.060722 38 H 4.567524 12.456762 9.351190 8.837668 11.423196 39 H 2.664813 14.566911 11.687110 11.013765 13.134790 40 H 2.667191 13.153019 11.410745 10.281932 11.082059 41 H 4.584258 10.742740 8.974719 7.876879 8.962903 42 H 10.865348 4.577599 3.827571 4.525553 6.132077 43 H 10.783309 5.145953 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589030 2.203977 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527471 6.311468 4.945257 4.291012 0.000000 41 H 4.100964 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047882 8.449422 10.359999 8.868503 43 H 3.377194 6.095175 7.739857 9.860270 9.135311 41 42 43 41 H 0.000000 42 H 6.508978 0.000000 43 H 6.764759 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066252937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714191941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3206 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2425 1989. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 2 cycles NFock= 2 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 -0.000000606 -0.000000118 -0.000000375 2 9 -0.000001834 0.000001775 0.000000717 3 9 0.000000428 0.000000067 0.000000236 4 8 -0.000001217 0.000000090 -0.000000467 5 1 -0.000001353 0.000000417 -0.000000199 6 7 -0.000002242 -0.000000179 -0.000001097 7 7 -0.000001131 -0.000000334 -0.000000725 8 7 -0.000001255 -0.000000423 -0.000000884 9 7 0.000000646 -0.000000078 0.000000098 10 7 0.000003474 -0.000000513 0.000001047 11 6 -0.000001744 -0.000000219 -0.000000858 12 6 -0.000001907 -0.000000328 -0.000001059 13 6 -0.000000709 -0.000000577 -0.000000742 14 6 -0.000000646 -0.000000050 -0.000000347 15 6 -0.000000659 0.000000429 0.000000147 16 6 -0.000001280 0.000000871 0.000000215 17 6 -0.000001249 0.000001522 0.000000604 18 6 -0.000000662 0.000001480 0.000000908 19 6 -0.000000284 0.000000608 0.000000584 20 6 -0.000000370 0.000000555 0.000000139 21 6 -0.000000026 -0.000000103 -0.000000128 22 6 0.000000038 -0.000000252 -0.000000119 23 6 -0.000000016 -0.000000291 -0.000000245 24 6 0.000000613 -0.000000324 0.000000057 25 6 0.000001223 -0.000000296 0.000000245 26 6 0.000001217 -0.000000443 0.000000265 27 6 0.000001795 -0.000000253 0.000000415 28 6 0.000002369 -0.000000409 0.000000741 29 6 0.000002350 -0.000000449 0.000000868 30 6 0.000001789 -0.000000206 0.000000541 31 6 0.000003101 -0.000000614 0.000000482 32 1 -0.000001848 -0.000000085 -0.000000820 33 1 -0.000002111 -0.000000404 -0.000001179 34 1 -0.000001689 0.000000934 0.000000086 35 1 -0.000000747 0.000001711 0.000001137 36 1 0.000000410 -0.000000107 0.000000067 37 1 -0.000000177 -0.000000287 -0.000000282 38 1 0.000000796 -0.000000454 -0.000000059 39 1 0.000001833 -0.000000527 0.000000259 40 1 0.000002858 -0.000000340 0.000000884 41 1 0.000001807 -0.000000212 0.000000542 42 1 -0.000000233 -0.000000694 -0.000000665 43 1 -0.000000750 -0.000000892 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003474 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000049 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= 1.23D-11 DEPred=-1.07D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.29370449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 -0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 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0.00793 D27 -3.08213 0.00000 0.00000 0.00001 0.00001 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24213 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00001 -0.00001 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00001 -0.00001 -2.20512 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00010 0.07229 D82 -3.06858 0.00000 0.00000 0.00010 0.00010 -3.06848 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00001 0.00001 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.732350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234361 5.337686 7.762968 2 9 0 -0.207781 7.359479 1.446834 3 9 0 3.021754 10.099791 4.842654 4 8 0 2.777972 5.894572 5.090830 5 1 0 1.833334 5.707152 5.031698 6 7 0 4.858083 6.236896 1.509930 7 7 0 4.811957 8.239422 2.552744 8 7 0 4.709555 7.232473 3.448193 9 7 0 1.913357 7.710855 8.767357 10 7 0 -0.152236 9.184171 15.913795 11 6 0 4.902516 7.589902 1.410671 12 6 0 4.726630 6.050743 2.807218 13 6 0 4.458331 7.509240 4.837496 14 6 0 2.967640 7.287504 5.177275 15 6 0 2.070906 8.054744 4.158659 16 6 0 1.280510 7.344798 3.255819 17 6 0 0.549354 8.051955 2.318895 18 6 0 0.526681 9.444766 2.298532 19 6 0 1.345505 10.136897 3.167219 20 6 0 2.114428 9.440428 4.052141 21 6 0 2.615245 7.815124 6.503890 22 6 0 2.246355 7.099553 7.624129 23 6 0 1.783827 5.497919 9.376050 24 6 0 1.659215 6.840550 9.749082 25 6 0 1.273354 7.321748 11.081139 26 6 0 1.071553 6.440561 12.146442 27 6 0 0.704753 6.915511 13.391599 28 6 0 0.535434 8.288949 13.586166 29 6 0 0.737074 9.179096 12.527187 30 6 0 1.103303 8.694028 11.286639 31 6 0 0.155975 8.783325 14.871033 32 1 0 5.010984 8.109732 0.473438 33 1 0 4.644189 5.110451 3.323699 34 1 0 1.264706 6.266242 3.222184 35 1 0 -0.175242 9.935788 1.631979 36 1 0 2.629777 8.888796 6.625503 37 1 0 1.621424 4.624662 9.985576 38 1 0 1.203577 5.376456 12.014804 39 1 0 0.550369 6.231392 14.212765 40 1 0 0.605403 10.239810 12.682296 41 1 0 1.260945 9.371713 10.461015 42 1 0 4.739386 8.538919 5.022772 43 1 0 5.050540 6.842202 5.460684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067196 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785168 4.443826 4.554487 0.964864 0.000000 6 N 6.840540 5.189138 5.422280 4.155345 4.672536 7 N 6.496961 5.214892 3.451013 4.009650 4.629233 8 N 5.322978 5.310533 3.607590 2.866924 3.620323 9 N 2.596878 7.629728 4.726400 4.190859 4.239855 10 N 9.323480 14.581685 11.553473 11.685211 11.595351 11 C 7.248669 5.115617 4.649228 4.575085 5.106512 12 C 5.592791 5.283166 4.841941 3.006084 3.665723 13 C 4.268498 5.769889 2.962218 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516655 3.609681 2.356731 2.456670 2.515914 16 C 5.025209 2.342573 3.624909 2.777195 2.478154 17 C 6.312246 1.346576 4.083596 4.159887 3.808676 18 C 7.045875 2.369229 3.623121 5.046694 4.811164 19 C 6.703985 3.617523 2.370289 4.873353 4.830828 20 C 5.533273 4.063327 1.372192 3.753966 3.869870 21 C 2.805005 5.809552 2.853884 2.389925 2.687429 22 C 1.767370 6.652016 4.164046 2.855206 2.971542 23 C 1.682465 8.384770 6.577338 4.416873 4.349669 24 C 2.556178 8.525390 6.045842 4.883217 4.854752 25 C 3.983754 9.747564 7.049335 6.339125 6.286193 26 C 4.667258 10.814930 8.398724 7.279535 7.192897 27 C 6.042410 11.987795 9.412364 8.616457 8.521841 28 C 6.745810 12.197527 9.268762 9.106743 9.029349 29 C 6.300483 11.268451 8.069665 8.381693 8.332979 30 C 4.996057 10.016073 6.868884 7.002109 6.969839 31 C 8.168030 13.504399 10.512572 10.529584 10.444562 32 H 8.278352 5.361519 5.196866 5.586911 6.053725 33 H 5.056284 5.667659 5.461962 2.687073 3.342786 34 H 4.735099 2.552500 4.517658 2.433094 1.977438 35 H 8.033540 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099931 2.190595 3.367872 3.646559 37 H 2.413314 9.150701 7.641179 5.187371 5.075194 38 H 4.375171 10.844643 8.778120 7.119591 7.019239 39 H 6.725654 12.838082 10.434138 9.396030 9.285085 40 H 7.133310 11.627260 8.204776 9.012853 8.976884 41 H 4.949785 9.352095 5.932666 6.575011 6.575265 42 H 4.902216 6.217144 2.327880 3.293076 4.057600 43 H 3.936362 6.635398 3.887136 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969581 6.877694 6.028357 0.000000 10 N 15.532581 14.284728 13.521737 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796597 14.331925 13 C 3.584879 2.424522 1.438707 4.686294 12.113923 14 C 4.257579 3.346015 2.455000 3.765558 11.340363 15 C 4.253080 3.182205 2.853657 4.624195 12.016705 16 C 4.132143 3.710227 3.436273 5.559816 12.870914 17 C 4.744893 4.273126 4.387953 6.599964 13.659995 18 C 5.447327 4.458819 4.869537 6.839227 13.634671 19 C 5.504073 3.999285 4.453252 6.129411 12.869581 20 C 4.924743 3.311686 3.460419 5.026441 12.079001 21 C 5.697435 4.540608 3.750053 2.372089 9.903513 22 C 6.704382 5.796599 4.850100 1.338487 8.877918 23 C 8.477794 7.952541 6.834329 2.298776 7.751059 24 C 8.858939 7.980220 7.011376 1.336340 6.839415 25 C 10.277900 9.278866 8.371220 2.431994 5.371731 26 C 11.292240 10.453017 9.461592 3.706817 4.818507 27 C 12.604949 11.666304 10.724283 4.845298 3.498960 28 C 12.989677 11.833322 11.014442 5.045175 2.586922 29 C 12.125148 10.815599 10.099410 4.204247 3.501430 30 C 10.757320 9.499564 8.751140 2.823048 4.819459 31 C 14.391429 13.180070 12.394415 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862476 16.316184 33 H 2.145784 3.226914 2.126676 6.622156 14.075205 34 H 3.980582 4.113949 3.584922 5.766853 13.099581 35 H 6.247484 5.347674 5.870927 7.760553 14.301598 36 H 6.177946 4.665936 4.142968 2.547222 9.700475 37 H 9.214763 8.859627 7.686002 3.330747 7.686272 38 H 11.155633 10.523666 9.440525 4.061910 5.615965 39 H 13.413369 12.575747 11.583480 5.805086 3.479377 40 H 12.606759 11.149192 10.543093 4.840775 3.482955 41 H 10.143392 8.742569 8.102403 2.460196 5.636051 42 H 4.201603 2.489178 2.046214 4.763827 11.956534 43 H 4.001487 3.235006 2.078150 4.640104 11.908872 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973101 3.591000 2.541298 1.558964 0.000000 16 C 4.072293 3.708310 3.553490 2.557672 1.394227 17 C 4.470837 4.657568 4.681666 3.821365 2.387438 18 C 4.834951 5.423811 5.064630 4.347324 2.788703 19 C 4.714337 5.315850 4.402737 3.845867 2.417545 20 C 4.263243 4.456837 3.136901 2.574680 1.390453 21 C 5.587773 4.608293 2.503477 1.470534 2.419469 22 C 6.775153 5.518550 3.581342 2.557865 3.598980 23 C 8.806240 7.219089 5.638870 4.715266 5.817296 24 C 8.978287 7.630354 5.692616 4.776312 5.735555 25 C 10.332506 9.055293 7.011584 6.142262 7.006718 26 C 11.456615 10.036565 8.126071 7.271983 8.210297 27 C 12.712933 11.355723 9.360264 8.528432 9.402735 28 C 12.953870 11.779703 9.619579 8.810673 9.554602 29 C 11.977202 10.962707 8.704454 7.910420 8.548424 30 C 10.638979 9.592499 7.365554 6.540519 7.221707 31 C 14.322544 13.186870 10.991153 10.203523 10.906547 32 H 1.077216 3.125191 4.439709 5.193977 4.714651 33 H 3.142306 1.075963 2.842589 3.314531 3.998475 34 H 4.274028 3.493358 3.788603 2.786636 2.173863 35 H 5.597838 6.364205 6.134613 5.427729 3.868801 36 H 5.834976 5.199100 2.905814 2.185327 2.663326 37 H 9.648172 7.950147 6.547638 5.658868 6.776464 38 H 11.446795 9.881609 8.164309 7.315450 8.345328 39 H 13.589715 12.147440 10.237223 9.412685 10.330620 40 H 12.350576 11.491299 9.156526 8.403666 8.920460 41 H 9.916885 9.034402 6.731720 5.930821 6.489232 42 H 3.738251 3.331646 1.083309 2.174626 2.846384 43 H 4.121113 2.787868 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393144 0.000000 19 C 2.794261 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542978 4.673134 4.970198 4.258667 2.983873 22 C 4.480529 5.650876 6.067890 5.468185 4.272727 23 C 6.412606 7.605949 8.200566 7.762849 6.632999 24 C 6.523814 7.609663 7.973411 7.367852 6.278672 25 C 7.825358 8.822375 9.066362 8.400024 7.389386 26 C 8.938931 9.972460 10.310357 9.714134 8.695084 27 C 10.161193 11.131956 11.379147 10.738988 9.776905 28 C 10.400127 11.269772 11.346660 10.612521 9.732254 29 C 9.466692 10.272046 10.234268 9.428499 8.590216 30 C 8.145300 9.007750 9.037820 8.250184 7.342850 31 C 11.757855 12.579580 12.595346 11.841724 11.014343 32 H 4.716270 4.828580 5.022176 4.980119 4.792484 33 H 4.038718 5.140987 6.065569 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944519 4.855445 4.843016 3.894463 2.681804 37 H 7.266705 8.466031 9.139066 8.772165 7.657696 38 H 8.977756 10.079532 10.555344 10.047970 8.986073 39 H 11.037548 12.032398 12.339988 11.742628 10.769516 40 H 9.884095 10.591975 10.414454 9.544372 8.797485 41 H 7.484893 8.279024 8.195768 7.334311 6.465819 42 H 4.063481 5.010435 5.097934 4.185098 2.940280 43 H 4.396267 5.620945 6.102283 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009227 4.718659 3.011807 2.500534 1.397170 27 C 7.204154 5.972781 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203212 4.252524 2.784810 29 C 6.455080 5.535558 4.957462 3.746600 2.414207 30 C 5.092459 4.154864 3.785311 2.471538 1.397963 31 C 8.774652 7.728027 6.605955 5.680536 4.212843 32 H 6.495591 7.732788 9.823064 9.943980 11.274489 33 H 4.641711 5.310351 6.705427 7.293069 8.742438 34 H 3.872025 4.586410 6.223332 6.563982 7.929523 35 H 6.001628 7.057919 9.138012 8.878800 9.910512 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228793 2.931839 38 H 6.189514 4.830577 2.704527 2.735813 2.158879 39 H 8.136258 6.858586 5.045118 4.639513 3.393916 40 H 6.934787 6.175677 5.899617 4.611858 3.394842 41 H 4.462728 3.765855 4.056702 2.659370 2.141743 42 H 2.688784 3.879953 6.077338 5.891512 7.085103 43 H 2.822325 3.551081 5.273386 5.467307 6.788712 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445120 1.428034 2.447024 3.708542 32 H 12.432387 13.669260 13.856634 12.833655 11.512458 33 H 9.611124 10.960840 11.502302 10.794610 9.422755 34 H 8.928049 10.205493 10.584673 9.764538 8.423517 35 H 11.150114 12.173131 12.087999 10.959492 9.817796 36 H 6.237201 7.306136 7.293622 6.204553 4.908589 37 H 2.875620 4.205861 5.250774 5.290060 4.303598 38 H 1.080314 2.124402 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282679 9.431383 9.542925 8.529043 7.244390 43 H 7.790572 9.043818 9.407588 8.602472 7.276791 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921880 4.153819 0.000000 34 H 11.969155 4.998866 3.573102 0.000000 35 H 13.293248 5.619042 7.026571 4.250620 0.000000 36 H 8.609273 6.642664 5.407000 4.508191 5.822337 37 H 6.581011 10.682490 7.331692 6.968895 10.060748 38 H 4.567524 12.456735 9.351142 8.837738 11.423296 39 H 2.664813 14.566892 11.687071 11.013826 13.134886 40 H 2.667191 13.153044 11.410760 10.281908 11.082028 41 H 4.584258 10.742768 8.974740 7.876841 8.962850 42 H 10.865341 4.577598 3.827572 4.525547 6.132071 43 H 10.783292 5.145952 2.780429 4.435668 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589016 2.203986 0.000000 39 H 8.303751 4.647350 2.447168 0.000000 40 H 6.527486 6.311457 4.945258 4.291012 0.000000 41 H 4.100983 4.784400 4.287147 4.943902 2.473342 42 H 2.672379 7.047874 8.449356 10.359948 8.868548 43 H 3.377195 6.095160 7.739768 9.860200 9.135352 41 42 43 41 H 0.000000 42 H 6.509038 0.000000 43 H 6.764818 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): 0.3355183 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6062611357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5710550364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000092 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1900 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.12D-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 -0.000000591 -0.000000134 -0.000000376 2 9 -0.000001853 0.000001749 0.000000665 3 9 0.000000250 -0.000000072 0.000000064 4 8 -0.000001244 0.000000043 -0.000000449 5 1 -0.000001300 0.000000442 -0.000000185 6 7 -0.000002317 -0.000000176 -0.000001082 7 7 -0.000001079 -0.000000285 -0.000000736 8 7 -0.000001296 -0.000000429 -0.000000929 9 7 0.000000601 -0.000000255 0.000000155 10 7 0.000003506 -0.000000552 0.000000931 11 6 -0.000001761 -0.000000199 -0.000000873 12 6 -0.000001795 -0.000000389 -0.000001002 13 6 -0.000000712 -0.000000550 -0.000000721 14 6 -0.000000726 -0.000000083 -0.000000334 15 6 -0.000000629 0.000000525 0.000000172 16 6 -0.000001268 0.000000926 0.000000227 17 6 -0.000001306 0.000001251 0.000000624 18 6 -0.000000812 0.000001318 0.000000734 19 6 -0.000000079 0.000001083 0.000000810 20 6 -0.000000127 0.000000466 0.000000345 21 6 -0.000000052 -0.000000029 -0.000000065 22 6 0.000000030 -0.000000196 -0.000000139 23 6 -0.000000029 -0.000000170 -0.000000197 24 6 0.000000624 -0.000000231 0.000000065 25 6 0.000001236 -0.000000334 0.000000212 26 6 0.000001243 -0.000000376 0.000000045 27 6 0.000001830 -0.000000689 0.000000288 28 6 0.000002435 -0.000000462 0.000000500 29 6 0.000002459 -0.000000219 0.000000527 30 6 0.000001862 -0.000000371 0.000000464 31 6 0.000002873 -0.000000327 0.000001256 32 1 -0.000001853 -0.000000074 -0.000000829 33 1 -0.000002094 -0.000000381 -0.000001193 34 1 -0.000001696 0.000000915 0.000000071 35 1 -0.000000823 0.000001767 0.000001086 36 1 0.000000416 -0.000000167 0.000000059 37 1 -0.000000152 -0.000000270 -0.000000318 38 1 0.000000739 -0.000000419 -0.000000034 39 1 0.000001782 -0.000000551 0.000000347 40 1 0.000002863 -0.000000278 0.000000943 41 1 0.000001827 -0.000000218 0.000000599 42 1 -0.000000228 -0.000000702 -0.000000679 43 1 -0.000000754 -0.000000897 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000048 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= 3.14D-11 DEPred=-2.73D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.06514675D-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: 0.59305 0.40695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 -0.00000 -0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 0.00000 3.17940 R3 2.54466 0.00000 -0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 -0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 -0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 -0.00000 0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 -0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 -0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 -0.00000 0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 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3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 -0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 -0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 -0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09437 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 -0.00000 0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 -0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 -0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 -0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01689 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 -0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 0.00000 3.13486 D77 -3.13004 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0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 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=-1.103788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234377 5.337686 7.762970 2 9 0 -0.207792 7.359460 1.446850 3 9 0 3.021748 10.099791 4.842649 4 8 0 2.777987 5.894571 5.090832 5 1 0 1.833350 5.707146 5.031703 6 7 0 4.858085 6.236907 1.509925 7 7 0 4.811950 8.239432 2.552739 8 7 0 4.709558 7.232483 3.448188 9 7 0 1.913361 7.710855 8.767357 10 7 0 -0.152247 9.184175 15.913789 11 6 0 4.902509 7.589913 1.410666 12 6 0 4.726638 6.050753 2.807214 13 6 0 4.458337 7.509248 4.837492 14 6 0 2.967647 7.287504 5.177276 15 6 0 2.070906 8.054738 4.158662 16 6 0 1.280508 7.344787 3.255827 17 6 0 0.549345 8.051940 2.318906 18 6 0 0.526665 9.444752 2.298541 19 6 0 1.345490 10.136887 3.167223 20 6 0 2.114422 9.440423 4.052142 21 6 0 2.615253 7.815125 6.503890 22 6 0 2.246364 7.099553 7.624130 23 6 0 1.783838 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081138 26 6 0 1.071509 6.440559 12.146429 27 6 0 0.704705 6.915509 13.391586 28 6 0 0.535429 8.288952 13.586163 29 6 0 0.737115 9.179101 12.527195 30 6 0 1.103346 8.694032 11.286648 31 6 0 0.155967 8.783328 14.871029 32 1 0 5.010969 8.109744 0.473433 33 1 0 4.644205 5.110461 3.323695 34 1 0 1.264709 6.266232 3.222194 35 1 0 -0.175265 9.935769 1.631992 36 1 0 2.629781 8.888797 6.625503 37 1 0 1.621440 4.624661 9.985578 38 1 0 1.203496 5.376450 12.014783 39 1 0 0.550285 6.231388 14.212743 40 1 0 0.605476 10.239818 12.682311 41 1 0 1.261023 9.371719 10.461032 42 1 0 4.739387 8.538928 5.022768 43 1 0 5.050551 6.842213 5.460679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067187 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785166 4.443824 4.554487 0.964864 0.000000 6 N 6.840543 5.189143 5.422274 4.155346 4.672535 7 N 6.496963 5.214897 3.451006 4.009650 4.629232 8 N 5.322981 5.310537 3.607586 2.866924 3.620323 9 N 2.596878 7.629717 4.726401 4.190859 4.239854 10 N 9.323481 14.581667 11.553473 11.685212 11.595350 11 C 7.248671 5.115622 4.649221 4.575085 5.106511 12 C 5.592795 5.283171 4.841937 3.006085 3.665724 13 C 4.268501 5.769891 2.962216 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356731 2.456670 2.515914 16 C 5.025203 2.342573 3.624909 2.777195 2.478152 17 C 6.312238 1.346576 4.083596 4.159888 3.808674 18 C 7.045868 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873353 4.830828 20 C 5.533271 4.063327 1.372192 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652009 4.164047 2.855206 2.971541 23 C 1.682465 8.384757 6.577339 4.416873 4.349665 24 C 2.556178 8.525377 6.045843 4.883217 4.854749 25 C 3.983754 9.747549 7.049336 6.339125 6.286191 26 C 4.667259 10.814897 8.398727 7.279535 7.192888 27 C 6.042411 11.987763 9.412367 8.616456 8.521832 28 C 6.745811 12.197510 9.268762 9.106743 9.029347 29 C 6.300484 11.268451 8.069663 8.381693 8.332983 30 C 4.996058 10.016077 6.868883 7.002110 6.969844 31 C 8.168031 13.504381 10.512572 10.529585 10.444561 32 H 8.278353 5.361524 5.196859 5.586911 6.053723 33 H 5.056290 5.667664 5.461959 2.687075 3.342787 34 H 4.735093 2.552499 4.517659 2.433095 1.977435 35 H 8.033532 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150688 7.641180 5.187370 5.075191 38 H 4.375172 10.844597 8.778126 7.119591 7.019223 39 H 6.725655 12.838039 10.434143 9.396029 9.285073 40 H 7.133311 11.627272 8.204772 9.012853 8.976892 41 H 4.949785 9.352116 5.932661 6.575012 6.575277 42 H 4.902218 6.217147 2.327878 3.293076 4.057600 43 H 3.936367 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532583 14.284728 13.521740 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796600 14.331929 13 C 3.584879 2.424522 1.438707 4.686297 12.113927 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182204 2.853657 4.624191 12.016699 16 C 4.132145 3.710229 3.436276 5.559809 12.870903 17 C 4.744896 4.273129 4.387957 6.599955 13.659980 18 C 5.447328 4.458820 4.869539 6.839218 13.634655 19 C 5.504071 3.999283 4.453252 6.129405 12.869570 20 C 4.924740 3.311683 3.460417 5.026438 12.078995 21 C 5.697434 4.540607 3.750053 2.372089 9.903512 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292248 10.453025 9.461604 3.706818 4.818507 27 C 12.604957 11.666311 10.724293 4.845298 3.498960 28 C 12.989679 11.833322 11.014445 5.045174 2.586923 29 C 12.125145 10.815592 10.099405 4.204246 3.501430 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391431 13.180071 12.394418 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126676 6.622160 14.075211 34 H 3.980587 4.113953 3.584927 5.766846 13.099570 35 H 6.247486 5.347676 5.870929 7.760543 14.301579 36 H 6.177944 4.665934 4.142967 2.547222 9.700474 37 H 9.214766 8.859629 7.686005 3.330747 7.686275 38 H 11.155647 10.523682 9.440544 4.061913 5.615965 39 H 13.413380 12.575759 11.583496 5.805087 3.479377 40 H 12.606752 11.149179 10.543082 4.840773 3.482956 41 H 10.143383 8.742554 8.102389 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956537 43 H 4.001487 3.235006 2.078150 4.640110 11.908880 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708313 3.553492 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714335 5.315850 4.402738 3.845867 2.417545 20 C 4.263240 4.456835 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419468 22 C 6.775153 5.518553 3.581344 2.557865 3.598977 23 C 8.806242 7.219094 5.638874 4.715266 5.817292 24 C 8.978288 7.630358 5.692620 4.776313 5.735550 25 C 10.332506 9.055297 7.011588 6.142262 7.006713 26 C 11.456622 10.036576 8.126085 7.271984 8.210286 27 C 12.712939 11.355733 9.360277 8.528433 9.402725 28 C 12.953871 11.779707 9.619583 8.810673 9.554597 29 C 11.977197 10.962704 8.704449 7.910418 8.548423 30 C 10.638973 9.592496 7.365547 6.540517 7.221707 31 C 14.322544 13.186874 10.991157 10.203523 10.906541 32 H 1.077216 3.125191 4.439709 5.193976 4.714649 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274033 3.493364 3.788606 2.786636 2.173863 35 H 5.597840 6.364208 6.134614 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663325 37 H 9.648173 7.950151 6.547642 5.658867 6.776460 38 H 11.446808 9.881627 8.164332 7.315454 8.345314 39 H 13.589725 12.147454 10.237242 9.412687 10.330607 40 H 12.350566 11.491292 9.156513 8.403664 8.920462 41 H 9.916873 9.034392 6.731702 5.930817 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673131 4.970195 4.258665 2.983872 22 C 4.480524 5.650869 6.067884 5.468180 4.272725 23 C 6.412598 7.605939 8.200556 7.762843 6.632996 24 C 6.523806 7.609653 7.973400 7.367845 6.278668 25 C 7.825348 8.822363 9.066350 8.400016 7.389381 26 C 8.938911 9.972434 10.310332 9.714117 8.695076 27 C 10.161173 11.131930 11.379122 10.738970 9.776896 28 C 10.400117 11.269758 11.346645 10.612510 9.732248 29 C 9.466691 10.272045 10.234267 9.428497 8.590214 30 C 8.145301 9.007752 9.037821 8.250184 7.342850 31 C 11.757845 12.579566 12.595331 11.841713 11.014338 32 H 4.716271 4.828582 5.022176 4.980116 4.792479 33 H 4.038722 5.140991 6.065571 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855443 4.843014 3.894462 2.681804 37 H 7.266696 8.466020 9.139056 8.772158 7.657693 38 H 8.977728 10.079494 10.555309 10.047948 8.986062 39 H 11.037522 12.032364 12.339954 11.742606 10.769505 40 H 9.884102 10.591984 10.414462 9.544376 8.797486 41 H 7.484906 8.279041 8.195784 7.334321 6.465824 42 H 4.063483 5.010438 5.097937 4.185100 2.940281 43 H 4.396268 5.620946 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212843 32 H 6.495589 7.732787 9.823065 9.943980 11.274489 33 H 4.641712 5.310355 6.705433 7.293075 8.742444 34 H 3.872023 4.586405 6.223323 6.563973 7.929513 35 H 6.001625 7.057912 9.138000 8.878787 9.910497 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891516 7.085107 43 H 2.822326 3.551086 5.273394 5.467315 6.788720 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432392 13.669264 13.856632 12.833648 11.512451 33 H 9.611137 10.960852 11.502308 10.794609 9.422753 34 H 8.928028 10.205473 10.584663 9.764538 8.423519 35 H 11.150082 12.173100 12.087981 10.959490 9.817797 36 H 6.237204 7.306138 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282695 9.431397 9.542928 8.529034 7.244380 43 H 7.790595 9.043839 9.407597 8.602466 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921886 4.153819 0.000000 34 H 11.969145 4.998869 3.573108 0.000000 35 H 13.293228 5.619044 7.026574 4.250620 0.000000 36 H 8.609273 6.642661 5.407001 4.508190 5.822335 37 H 6.581015 10.682491 7.331698 6.968886 10.060736 38 H 4.567524 12.456746 9.351162 8.837708 11.423253 39 H 2.664813 14.566900 11.687087 11.013799 13.134845 40 H 2.667191 13.153034 11.410755 10.281916 11.082037 41 H 4.584258 10.742756 8.974732 7.876855 8.962869 42 H 10.865344 4.577599 3.827571 4.525551 6.132074 43 H 10.783301 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945257 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473341 42 H 2.672378 7.047877 8.449383 10.359969 8.868531 43 H 3.377195 6.095166 7.739805 9.860230 9.135337 41 42 43 41 H 0.000000 42 H 6.509014 0.000000 43 H 6.764796 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064596473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712535475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2884 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1220 920. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 Conv=0.88D-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 -0.000000531 -0.000000214 -0.000000638 2 9 -0.000001887 0.000001765 0.000000663 3 9 0.000000096 -0.000000204 -0.000000084 4 8 -0.000001259 0.000000025 -0.000000459 5 1 -0.000001285 0.000000447 -0.000000171 6 7 -0.000002254 -0.000000232 -0.000001086 7 7 -0.000001148 -0.000000382 -0.000000730 8 7 -0.000001227 -0.000000428 -0.000000927 9 7 0.000000647 -0.000000146 0.000000074 10 7 0.000003481 -0.000000520 0.000001021 11 6 -0.000001748 -0.000000106 -0.000000849 12 6 -0.000001899 -0.000000335 -0.000000993 13 6 -0.000000672 -0.000000540 -0.000000737 14 6 -0.000000685 -0.000000102 -0.000000414 15 6 -0.000000860 0.000000945 -0.000000080 16 6 -0.000001159 0.000000922 0.000000390 17 6 -0.000001251 0.000001255 0.000000602 18 6 -0.000000618 0.000001782 0.000000925 19 6 0.000000020 0.000000125 0.000000925 20 6 -0.000000206 0.000000760 0.000000284 21 6 -0.000000003 -0.000000031 -0.000000169 22 6 0.000000020 -0.000000141 -0.000000078 23 6 -0.000000072 -0.000000272 -0.000000039 24 6 0.000000584 -0.000000157 0.000000168 25 6 0.000001219 -0.000000284 0.000000254 26 6 0.000001240 -0.000000383 0.000000130 27 6 0.000001814 -0.000000493 0.000000379 28 6 0.000002404 -0.000000397 0.000000598 29 6 0.000002404 -0.000000332 0.000000670 30 6 0.000001818 -0.000000330 0.000000519 31 6 0.000002995 -0.000000487 0.000000846 32 1 -0.000001846 -0.000000086 -0.000000836 33 1 -0.000002101 -0.000000380 -0.000001195 34 1 -0.000001699 0.000000926 0.000000055 35 1 -0.000000823 0.000001728 0.000001080 36 1 0.000000415 -0.000000136 0.000000069 37 1 -0.000000186 -0.000000395 -0.000000230 38 1 0.000000785 -0.000000474 -0.000000042 39 1 0.000001813 -0.000000544 0.000000323 40 1 0.000002850 -0.000000317 0.000000921 41 1 0.000001807 -0.000000214 0.000000569 42 1 -0.000000241 -0.000000721 -0.000000670 43 1 -0.000000749 -0.000000897 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003481 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000074 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= -3.73D-11 DEPred=-1.10D-11 R= 3.38D+00 Trust test= 3.38D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.20159295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59306 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94602 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 -0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14250 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13511 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85088 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30058 D8 0.00357 -0.00000 0.00000 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0.09512 0.00000 0.00000 0.00000 0.00000 0.09513 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22630 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89921 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 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-3.06852 0.00000 0.00000 0.00006 0.00006 -3.06846 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13395 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.248408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234358 5.337685 7.762968 2 9 0 -0.207786 7.359491 1.446839 3 9 0 3.021768 10.099789 4.842653 4 8 0 2.777968 5.894571 5.090828 5 1 0 1.833330 5.707154 5.031700 6 7 0 4.858078 6.236894 1.509927 7 7 0 4.811959 8.239418 2.552744 8 7 0 4.709555 7.232468 3.448191 9 7 0 1.913358 7.710855 8.767357 10 7 0 -0.152241 9.184171 15.913794 11 6 0 4.902515 7.589899 1.410670 12 6 0 4.726625 6.050738 2.807215 13 6 0 4.458333 7.509233 4.837495 14 6 0 2.967641 7.287502 5.177275 15 6 0 2.070909 8.054746 4.158660 16 6 0 1.280508 7.344803 3.255821 17 6 0 0.549354 8.051964 2.318898 18 6 0 0.526688 9.444775 2.298534 19 6 0 1.345517 10.136901 3.167220 20 6 0 2.114438 9.440430 4.052142 21 6 0 2.615248 7.815123 6.503890 22 6 0 2.246355 7.099552 7.624129 23 6 0 1.783824 5.497918 9.376050 24 6 0 1.659214 6.840550 9.749082 25 6 0 1.273354 7.321748 11.081139 26 6 0 1.071576 6.440563 12.146448 27 6 0 0.704775 6.915513 13.391605 28 6 0 0.535431 8.288950 13.586165 29 6 0 0.737049 9.179094 12.527180 30 6 0 1.103279 8.694026 11.286633 31 6 0 0.155972 8.783326 14.871033 32 1 0 5.010983 8.109730 0.473438 33 1 0 4.644182 5.110446 3.323695 34 1 0 1.264699 6.266248 3.222188 35 1 0 -0.175234 9.935801 1.631984 36 1 0 2.629784 8.888795 6.625504 37 1 0 1.621417 4.624662 9.985576 38 1 0 1.203620 5.376460 12.014814 39 1 0 0.550408 6.231396 14.212776 40 1 0 0.605358 10.239807 12.682284 41 1 0 1.260903 9.371709 10.461003 42 1 0 4.739391 8.538911 5.022773 43 1 0 5.050540 6.842192 5.460682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067195 0.000000 3 F 5.641444 5.428701 0.000000 4 O 2.783157 4.933495 4.219584 0.000000 5 H 2.785167 4.443827 4.554488 0.964864 0.000000 6 N 6.840541 5.189140 5.422274 4.155346 4.672538 7 N 6.496961 5.214895 3.451006 4.009651 4.629234 8 N 5.322978 5.310535 3.607586 2.866924 3.620325 9 N 2.596878 7.629724 4.726402 4.190859 4.239853 10 N 9.323480 14.581678 11.553478 11.685212 11.595348 11 C 7.248670 5.115620 4.649221 4.575085 5.106514 12 C 5.592792 5.283168 4.841937 3.006084 3.665725 13 C 4.268498 5.769890 2.962216 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516655 3.609682 2.356730 2.456671 2.515916 16 C 5.025209 2.342574 3.624909 2.777195 2.478155 17 C 6.312246 1.346576 4.083596 4.159888 3.808677 18 C 7.045875 2.369229 3.623121 5.046694 4.811166 19 C 6.703984 3.617522 2.370289 4.873351 4.830828 20 C 5.533274 4.063328 1.372191 3.753966 3.869871 21 C 2.805005 5.809551 2.853886 2.389925 2.687428 22 C 1.767370 6.652014 4.164048 2.855207 2.971540 23 C 1.682465 8.384769 6.577340 4.416874 4.349667 24 C 2.556178 8.525387 6.045845 4.883217 4.854749 25 C 3.983754 9.747560 7.049338 6.339126 6.286190 26 C 4.667258 10.814935 8.398726 7.279536 7.192898 27 C 6.042411 11.987799 9.412367 8.616458 8.521841 28 C 6.745810 12.197521 9.268766 9.106743 9.029346 29 C 6.300483 11.268435 8.069670 8.381693 8.332972 30 C 4.996057 10.016058 6.868890 7.002109 6.969832 31 C 8.168030 13.504392 10.512577 10.529585 10.444559 32 H 8.278353 5.361522 5.196859 5.586912 6.053727 33 H 5.056286 5.667661 5.461959 2.687074 3.342788 34 H 4.735098 2.552500 4.517658 2.433094 1.977438 35 H 8.033540 2.583159 4.533884 6.084123 5.785659 36 H 3.749742 6.099930 2.190597 3.367873 3.646558 37 H 2.413315 9.150700 7.641182 5.187373 5.075193 38 H 4.375172 10.844657 8.778120 7.119592 7.019243 39 H 6.725655 12.838092 10.434140 9.396031 9.285088 40 H 7.133310 11.627237 8.204782 9.012852 8.976875 41 H 4.949784 9.352071 5.932673 6.575010 6.575254 42 H 4.902214 6.217146 2.327878 3.293076 4.057600 43 H 3.936361 6.635399 3.887134 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028358 0.000000 10 N 15.532583 14.284729 13.521740 7.583464 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796598 14.331927 13 C 3.584879 2.424522 1.438707 4.686295 12.113926 14 C 4.257579 3.346015 2.455000 3.765558 11.340364 15 C 4.253080 3.182204 2.853657 4.624194 12.016704 16 C 4.132144 3.710229 3.436275 5.559813 12.870910 17 C 4.744893 4.273128 4.387955 6.599961 13.659990 18 C 5.447324 4.458817 4.869537 6.839225 13.634667 19 C 5.504068 3.999280 4.453249 6.129411 12.869581 20 C 4.924740 3.311682 3.460416 5.026441 12.079002 21 C 5.697435 4.540607 3.750053 2.372089 9.903514 22 C 6.704383 5.796599 4.850101 1.338487 8.877919 23 C 8.477795 7.952541 6.834330 2.298777 7.751058 24 C 8.858940 7.980220 7.011377 1.336340 6.839415 25 C 10.277901 9.278866 8.371221 2.431994 5.371731 26 C 11.292239 10.453013 9.461589 3.706817 4.818507 27 C 12.604949 11.666301 10.724281 4.845298 3.498961 28 C 12.989679 11.833323 11.014444 5.045175 2.586923 29 C 12.125152 10.815602 10.099416 4.204248 3.501430 30 C 10.757323 9.499568 8.751145 2.823049 4.819460 31 C 14.391430 13.180071 12.394417 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862476 16.316185 33 H 2.145784 3.226914 2.126676 6.622158 14.075209 34 H 3.980587 4.113953 3.584926 5.766849 13.099575 35 H 6.247483 5.347673 5.870927 7.760551 14.301594 36 H 6.177945 4.665935 4.142968 2.547222 9.700476 37 H 9.214765 8.859628 7.686004 3.330747 7.686271 38 H 11.155630 10.523659 9.440518 4.061909 5.615965 39 H 13.413367 12.575742 11.583476 5.805085 3.479377 40 H 12.606764 11.149198 10.543101 4.840776 3.482956 41 H 10.143397 8.742576 8.102412 2.460197 5.636051 42 H 4.201603 2.489178 2.046214 4.763827 11.956536 43 H 4.001487 3.235006 2.078150 4.640106 11.908876 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072295 3.708312 3.553491 2.557672 1.394227 17 C 4.470838 4.657569 4.681667 3.821365 2.387438 18 C 4.834949 5.423810 5.064630 4.347324 2.788703 19 C 4.714331 5.315846 4.402735 3.845865 2.417543 20 C 4.263239 4.456834 3.136900 2.574680 1.390453 21 C 5.587772 4.608293 2.503478 1.470534 2.419469 22 C 6.775153 5.518552 3.581342 2.557865 3.598980 23 C 8.806241 7.219091 5.638871 4.715266 5.817297 24 C 8.978287 7.630356 5.692617 4.776313 5.735555 25 C 10.332506 9.055295 7.011585 6.142262 7.006718 26 C 11.456613 10.036564 8.126067 7.271982 8.210299 27 C 12.712931 11.355722 9.360261 8.528432 9.402736 28 C 12.953871 11.779706 9.619581 8.810674 9.554601 29 C 11.977205 10.962712 8.704461 7.910421 8.548419 30 C 10.638982 9.592504 7.365562 6.540520 7.221702 31 C 14.322545 13.186872 10.991155 10.203524 10.906546 32 H 1.077216 3.125191 4.439709 5.193976 4.714649 33 H 3.142306 1.075963 2.842589 3.314532 3.998475 34 H 4.274032 3.493362 3.788605 2.786635 2.173863 35 H 5.597836 6.364205 6.134613 5.427729 3.868800 36 H 5.834975 5.199100 2.905814 2.185327 2.663325 37 H 9.648173 7.950150 6.547639 5.658869 6.776465 38 H 11.446790 9.881604 8.164300 7.315449 8.345332 39 H 13.589712 12.147437 10.237218 9.412685 10.330623 40 H 12.350580 11.491306 9.156536 8.403668 8.920454 41 H 9.916890 9.034409 6.731732 5.930822 6.489224 42 H 3.738251 3.331646 1.083309 2.174626 2.846385 43 H 4.121113 2.787868 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794259 2.387570 1.379903 0.000000 20 C 2.391906 2.716885 2.365610 1.363598 0.000000 21 C 3.542976 4.673133 4.970198 4.258666 2.983873 22 C 4.480527 5.650874 6.067890 5.468184 4.272728 23 C 6.412605 7.605949 8.200567 7.762850 6.633000 24 C 6.523812 7.609662 7.973410 7.367852 6.278672 25 C 7.825355 8.822372 9.066361 8.400024 7.389386 26 C 8.938934 9.972465 10.310363 9.714138 8.695087 27 C 10.161194 11.131959 11.379152 10.738991 9.776907 28 C 10.400123 11.269768 11.346657 10.612520 9.732254 29 C 9.466682 10.272034 10.234258 9.428493 8.590214 30 C 8.145290 9.007738 9.037809 8.250177 7.342848 31 C 11.757851 12.579576 12.595343 11.841723 11.014344 32 H 4.716271 4.828581 5.022173 4.980113 4.792479 33 H 4.038720 5.140988 6.065568 6.014226 5.067444 34 H 1.079196 2.125190 3.391288 3.871887 3.389146 35 H 3.386636 2.132070 1.085399 2.170271 3.368258 36 H 3.944517 4.855443 4.843015 3.894462 2.681804 37 H 7.266704 8.466031 9.139067 8.772165 7.657698 38 H 8.977764 10.079543 10.555355 10.047978 8.986078 39 H 11.037553 12.032406 12.339997 11.742634 10.769520 40 H 9.884081 10.591957 10.414438 9.544363 8.797481 41 H 7.484877 8.279004 8.195750 7.334300 6.465814 42 H 4.063482 5.010437 5.097935 4.185097 2.940279 43 H 4.396268 5.620946 6.102283 5.462808 4.165995 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418345 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548384 1.467929 0.000000 26 C 6.009226 4.718658 3.011807 2.500534 1.397170 27 C 7.204153 5.972781 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203212 4.252524 2.784810 29 C 6.455082 5.535559 4.957461 3.746600 2.414207 30 C 5.092460 4.154865 3.785310 2.471538 1.397963 31 C 8.774653 7.728027 6.605955 5.680536 4.212843 32 H 6.495590 7.732788 9.823065 9.943980 11.274489 33 H 4.641712 5.310353 6.705429 7.293071 8.742441 34 H 3.872023 4.586408 6.223330 6.563978 7.929518 35 H 6.001628 7.057918 9.138012 8.878799 9.910510 36 H 1.080635 2.084624 4.447380 3.859281 4.914084 37 H 4.825856 3.477364 1.077254 2.228793 2.931839 38 H 6.189512 4.830576 2.704527 2.735812 2.158879 39 H 8.136257 6.858585 5.045118 4.639513 3.393916 40 H 6.934789 6.175678 5.899616 4.611858 3.394842 41 H 4.462730 3.765855 4.056701 2.659370 2.141743 42 H 2.688784 3.879953 6.077337 5.891512 7.085104 43 H 2.822326 3.551083 5.273387 5.467309 6.788714 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708542 32 H 12.432385 13.669258 13.856634 12.833657 11.512460 33 H 9.611123 10.960840 11.502305 10.794616 9.422761 34 H 8.928051 10.205494 10.584667 9.764526 8.423505 35 H 11.150120 12.173136 12.087995 10.959479 9.817782 36 H 6.237200 7.306136 7.293623 6.204555 4.908592 37 H 2.875620 4.205861 5.250773 5.290058 4.303596 38 H 1.080314 2.124402 3.376125 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282673 9.431378 9.542926 8.529051 7.244399 43 H 7.790566 9.043815 9.407592 8.602483 7.276803 31 32 33 34 35 31 C 0.000000 32 H 15.209063 0.000000 33 H 12.921884 4.153819 0.000000 34 H 11.969150 4.998870 3.573106 0.000000 35 H 13.293243 5.619040 7.026571 4.250621 0.000000 36 H 8.609275 6.642663 5.407001 4.508189 5.822336 37 H 6.581010 10.682492 7.331696 6.968893 10.060749 38 H 4.567525 12.456731 9.351138 8.837745 11.423310 39 H 2.664813 14.566889 11.687069 11.013830 13.134896 40 H 2.667191 13.153048 11.410768 10.281893 11.082007 41 H 4.584259 10.742772 8.974748 7.876824 8.962828 42 H 10.865343 4.577598 3.827571 4.525549 6.132071 43 H 10.783297 5.145952 2.780429 4.435669 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521750 0.000000 38 H 6.589014 2.203988 0.000000 39 H 8.303750 4.647351 2.447168 0.000000 40 H 6.527489 6.311455 4.945258 4.291012 0.000000 41 H 4.100987 4.784397 4.287147 4.943902 2.473342 42 H 2.672379 7.047874 8.449344 10.359940 8.868561 43 H 3.377196 6.095161 7.739755 9.860192 9.135368 41 42 43 41 H 0.000000 42 H 6.509054 0.000000 43 H 6.764837 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): 0.3355182 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6063045176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5710984165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2413 2013. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2956 2920. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000648 -0.000000072 -0.000000153 2 9 -0.000001796 0.000001789 0.000000742 3 9 0.000000532 0.000000171 0.000000332 4 8 -0.000001205 0.000000111 -0.000000448 5 1 -0.000001356 0.000000398 -0.000000205 6 7 -0.000002301 -0.000000161 -0.000001137 7 7 -0.000001087 -0.000000332 -0.000000709 8 7 -0.000001320 -0.000000416 -0.000000913 9 7 0.000000629 -0.000000243 0.000000083 10 7 0.000003508 -0.000000554 0.000000930 11 6 -0.000001753 -0.000000236 -0.000000887 12 6 -0.000001798 -0.000000312 -0.000001008 13 6 -0.000000748 -0.000000588 -0.000000714 14 6 -0.000000687 0.000000063 -0.000000306 15 6 -0.000000524 -0.000000033 0.000000330 16 6 -0.000001322 0.000000946 0.000000117 17 6 -0.000001269 0.000001469 0.000000628 18 6 -0.000000883 0.000001002 0.000000727 19 6 -0.000000405 0.000001609 0.000000419 20 6 -0.000000222 0.000000216 0.000000310 21 6 -0.000000077 -0.000000140 -0.000000030 22 6 0.000000039 -0.000000185 -0.000000155 23 6 0.000000013 -0.000000285 -0.000000375 24 6 0.000000644 -0.000000267 -0.000000038 25 6 0.000001228 -0.000000335 0.000000239 26 6 0.000001204 -0.000000431 0.000000172 27 6 0.000001783 -0.000000466 0.000000348 28 6 0.000002415 -0.000000488 0.000000594 29 6 0.000002425 -0.000000310 0.000000727 30 6 0.000001856 -0.000000268 0.000000491 31 6 0.000002965 -0.000000447 0.000000941 32 1 -0.000001856 -0.000000081 -0.000000825 33 1 -0.000002100 -0.000000406 -0.000001180 34 1 -0.000001696 0.000000949 0.000000086 35 1 -0.000000741 0.000001739 0.000001151 36 1 0.000000412 -0.000000158 0.000000057 37 1 -0.000000135 -0.000000204 -0.000000355 38 1 0.000000735 -0.000000413 -0.000000046 39 1 0.000001783 -0.000000525 0.000000282 40 1 0.000002886 -0.000000307 0.000000925 41 1 0.000001847 -0.000000209 0.000000577 42 1 -0.000000211 -0.000000698 -0.000000673 43 1 -0.000000760 -0.000000894 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000073 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= 5.46D-11 DEPred=-1.25D-11 R=-4.37D+00 Trust test=-4.37D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.47710261D-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: 0.33170 0.66830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 0.00000 -0.00000 3.33985 R2 3.17940 -0.00000 -0.00000 0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59306 0.00000 0.00000 -0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 -0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 -0.00000 0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 0.00000 2.71876 R13 2.52937 -0.00000 -0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 -0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 0.00000 2.03328 R18 2.91948 -0.00000 -0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 -0.00000 0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 -0.00000 0.00000 -0.00000 2.94602 R22 2.77891 -0.00000 0.00000 -0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R31 2.60690 -0.00000 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0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 -0.00000 -0.00000 3.14113 D97 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.402282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234372 5.337685 7.762970 2 9 0 -0.207792 7.359471 1.446849 3 9 0 3.021757 10.099789 4.842649 4 8 0 2.777981 5.894570 5.090831 5 1 0 1.833344 5.707149 5.031703 6 7 0 4.858081 6.236903 1.509924 7 7 0 4.811952 8.239428 2.552740 8 7 0 4.709557 7.232478 3.448188 9 7 0 1.913361 7.710855 8.767357 10 7 0 -0.152248 9.184175 15.913790 11 6 0 4.902509 7.589909 1.410666 12 6 0 4.726634 6.050748 2.807213 13 6 0 4.458336 7.509242 4.837492 14 6 0 2.967646 7.287503 5.177276 15 6 0 2.070907 8.054741 4.158662 16 6 0 1.280508 7.344793 3.255827 17 6 0 0.549347 8.051948 2.318905 18 6 0 0.526672 9.444760 2.298541 19 6 0 1.345500 10.136891 3.167223 20 6 0 2.114429 9.440425 4.052142 21 6 0 2.615253 7.815124 6.503890 22 6 0 2.246362 7.099552 7.624130 23 6 0 1.783834 5.497918 9.376051 24 6 0 1.659219 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081138 26 6 0 1.071531 6.440560 12.146435 27 6 0 0.704727 6.915511 13.391592 28 6 0 0.535428 8.288951 13.586163 29 6 0 0.737092 9.179099 12.527189 30 6 0 1.103323 8.694030 11.286642 31 6 0 0.155966 8.783328 14.871029 32 1 0 5.010972 8.109741 0.473434 33 1 0 4.644198 5.110456 3.323693 34 1 0 1.264704 6.266237 3.222194 35 1 0 -0.175255 9.935780 1.631992 36 1 0 2.629784 8.888795 6.625503 37 1 0 1.621433 4.624661 9.985578 38 1 0 1.203537 5.376453 12.014794 39 1 0 0.550325 6.231391 14.212753 40 1 0 0.605436 10.239815 12.682301 41 1 0 1.260983 9.371715 10.461022 42 1 0 4.739390 8.538922 5.022770 43 1 0 5.050548 6.842204 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067189 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443825 4.554488 0.964864 0.000000 6 N 6.840543 5.189143 5.422272 4.155346 4.672537 7 N 6.496962 5.214897 3.451004 4.009650 4.629233 8 N 5.322980 5.310537 3.607584 2.866924 3.620325 9 N 2.596878 7.629718 4.726403 4.190859 4.239852 10 N 9.323481 14.581666 11.553476 11.685212 11.595348 11 C 7.248671 5.115623 4.649219 4.575085 5.106512 12 C 5.592795 5.283171 4.841935 3.006085 3.665725 13 C 4.268500 5.769892 2.962215 2.344128 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516652 3.609681 2.356730 2.456670 2.515915 16 C 5.025204 2.342574 3.624909 2.777195 2.478153 17 C 6.312240 1.346576 4.083596 4.159888 3.808676 18 C 7.045870 2.369229 3.623121 5.046694 4.811165 19 C 6.703981 3.617522 2.370289 4.873351 4.830828 20 C 5.533272 4.063328 1.372191 3.753965 3.869870 21 C 2.805005 5.809549 2.853886 2.389925 2.687429 22 C 1.767370 6.652009 4.164048 2.855207 2.971540 23 C 1.682465 8.384760 6.577340 4.416874 4.349665 24 C 2.556178 8.525379 6.045845 4.883217 4.854748 25 C 3.983754 9.747550 7.049338 6.339126 6.286189 26 C 4.667259 10.814907 8.398728 7.279535 7.192890 27 C 6.042411 11.987772 9.412368 8.616457 8.521834 28 C 6.745811 12.197510 9.268765 9.106743 9.029345 29 C 6.300484 11.268442 8.069667 8.381693 8.332978 30 C 4.996057 10.016067 6.868886 7.002109 6.969839 31 C 8.168031 13.504381 10.512575 10.529585 10.444559 32 H 8.278353 5.361524 5.196856 5.586911 6.053725 33 H 5.056290 5.667664 5.461958 2.687075 3.342789 34 H 4.735093 2.552500 4.517658 2.433094 1.977436 35 H 8.033534 2.583159 4.533885 6.084123 5.785657 36 H 3.749742 6.099929 2.190598 3.367873 3.646559 37 H 2.413314 9.150691 7.641182 5.187372 5.075191 38 H 4.375172 10.844615 8.778125 7.119592 7.019229 39 H 6.725655 12.838053 10.434143 9.396030 9.285077 40 H 7.133311 11.627256 8.204776 9.012853 8.976885 41 H 4.949785 9.352098 5.932666 6.575011 6.575268 42 H 4.902217 6.217148 2.327877 3.293076 4.057600 43 H 3.936365 6.635400 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331929 13 C 3.584879 2.424522 1.438707 4.686297 12.113928 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182204 2.853657 4.624192 12.016700 16 C 4.132146 3.710230 3.436277 5.559808 12.870903 17 C 4.744895 4.273129 4.387957 6.599955 13.659980 18 C 5.447326 4.458819 4.869538 6.839219 13.634656 19 C 5.504068 3.999281 4.453250 6.129406 12.869572 20 C 4.924739 3.311681 3.460416 5.026439 12.078997 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292246 10.453022 9.461600 3.706818 4.818507 27 C 12.604955 11.666308 10.724290 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045175 2.586923 29 C 12.125148 10.815595 10.099409 4.204247 3.501430 30 C 10.757319 9.499560 8.751138 2.823047 4.819460 31 C 14.391431 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075212 34 H 3.980589 4.113954 3.584928 5.766845 13.099569 35 H 6.247485 5.347675 5.870929 7.760544 14.301580 36 H 6.177944 4.665934 4.142967 2.547222 9.700475 37 H 9.214767 8.859629 7.686006 3.330747 7.686274 38 H 11.155643 10.523675 9.440537 4.061912 5.615965 39 H 13.413377 12.575754 11.583491 5.805086 3.479377 40 H 12.606756 11.149185 10.543089 4.840774 3.482956 41 H 10.143388 8.742561 8.102397 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956537 43 H 4.001487 3.235006 2.078150 4.640110 11.908881 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553492 2.557672 1.394227 17 C 4.470839 4.657572 4.681668 3.821365 2.387438 18 C 4.834950 5.423812 5.064631 4.347324 2.788703 19 C 4.714332 5.315847 4.402736 3.845866 2.417543 20 C 4.263238 4.456834 3.136900 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419468 22 C 6.775153 5.518553 3.581344 2.557865 3.598978 23 C 8.806243 7.219094 5.638874 4.715266 5.817293 24 C 8.978288 7.630358 5.692620 4.776313 5.735551 25 C 10.332506 9.055297 7.011588 6.142262 7.006714 26 C 11.456620 10.036574 8.126080 7.271984 8.210290 27 C 12.712937 11.355731 9.360273 8.528433 9.402728 28 C 12.953871 11.779708 9.619584 8.810673 9.554597 29 C 11.977199 10.962708 8.704454 7.910419 8.548420 30 C 10.638975 9.592499 7.365553 6.540518 7.221704 31 C 14.322545 13.186874 10.991157 10.203523 10.906542 32 H 1.077216 3.125191 4.439709 5.193976 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493365 3.788606 2.786636 2.173863 35 H 5.597838 6.364207 6.134614 5.427729 3.868800 36 H 5.834973 5.199099 2.905814 2.185327 2.663325 37 H 9.648174 7.950152 6.547642 5.658868 6.776461 38 H 11.446803 9.881621 8.164322 7.315452 8.345320 39 H 13.589721 12.147450 10.237235 9.412687 10.330612 40 H 12.350570 11.491297 9.156521 8.403665 8.920458 41 H 9.916879 9.034398 6.731713 5.930819 6.489233 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794260 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365610 1.363598 0.000000 21 C 3.542975 4.673131 4.970196 4.258665 2.983872 22 C 4.480524 5.650870 6.067885 5.468181 4.272726 23 C 6.412599 7.605941 8.200559 7.762844 6.632997 24 C 6.523806 7.609654 7.973402 7.367846 6.278669 25 C 7.825348 8.822364 9.066351 8.400017 7.389382 26 C 8.938917 9.972442 10.310340 9.714123 8.695079 27 C 10.161178 11.131937 11.379130 10.738976 9.776899 28 C 10.400117 11.269759 11.346647 10.612512 9.732249 29 C 9.466686 10.272039 10.234261 9.428494 8.590213 30 C 8.145295 9.007745 9.037815 8.250180 7.342849 31 C 11.757844 12.579566 12.595332 11.841715 11.014339 32 H 4.716272 4.828582 5.022174 4.980112 4.792477 33 H 4.038722 5.140990 6.065570 6.014228 5.067445 34 H 1.079196 2.125190 3.391288 3.871888 3.389146 35 H 3.386636 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266698 8.466023 9.139059 8.772160 7.657694 38 H 8.977739 10.079509 10.555323 10.047957 8.986067 39 H 11.037530 12.032376 12.339966 11.742614 10.769510 40 H 9.884093 10.591972 10.414451 9.544370 8.797484 41 H 7.484894 8.279026 8.195770 7.334312 6.465820 42 H 4.063484 5.010438 5.097937 4.185099 2.940280 43 H 4.396268 5.620946 6.102283 5.462809 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418345 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455079 5.535558 4.957462 3.746600 2.414207 30 C 5.092458 4.154864 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605956 5.680537 4.212843 32 H 6.495589 7.732788 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705433 7.293075 8.742445 34 H 3.872023 4.586405 6.223324 6.563973 7.929513 35 H 6.001626 7.057913 9.138003 8.878789 9.910499 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189516 4.830578 2.704526 2.735813 2.158879 39 H 8.136259 6.858586 5.045118 4.639513 3.393916 40 H 6.934785 6.175676 5.899618 4.611858 3.394842 41 H 4.462725 3.765853 4.056703 2.659370 2.141743 42 H 2.688784 3.879954 6.077340 5.891515 7.085106 43 H 2.822326 3.551086 5.273392 5.467314 6.788720 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432390 13.669262 13.856633 12.833651 11.512454 33 H 9.611134 10.960850 11.502309 10.794613 9.422757 34 H 8.928034 10.205478 10.584662 9.764531 8.423512 35 H 11.150092 12.173109 12.087982 10.959483 9.817789 36 H 6.237203 7.306138 7.293622 6.204551 4.908588 37 H 2.875620 4.205862 5.250776 5.290062 4.303600 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282688 9.431391 9.542928 8.529040 7.244387 43 H 7.790587 9.043833 9.407597 8.602474 7.276792 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921887 4.153819 0.000000 34 H 11.969144 4.998871 3.573109 0.000000 35 H 13.293230 5.619042 7.026574 4.250620 0.000000 36 H 8.609274 6.642661 5.407001 4.508189 5.822334 37 H 6.581014 10.682492 7.331699 6.968887 10.060739 38 H 4.567524 12.456741 9.351157 8.837719 11.423270 39 H 2.664813 14.566896 11.687084 11.013807 13.134859 40 H 2.667191 13.153037 11.410760 10.281905 11.082023 41 H 4.584259 10.742761 8.974739 7.876842 8.962852 42 H 10.865345 4.577599 3.827571 4.525551 6.132074 43 H 10.783302 5.145952 2.780428 4.435670 7.179002 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589020 2.203984 0.000000 39 H 8.303753 4.647351 2.447168 0.000000 40 H 6.527483 6.311459 4.945258 4.291012 0.000000 41 H 4.100979 4.784402 4.287147 4.943902 2.473342 42 H 2.672378 7.047876 8.449370 10.359960 8.868542 43 H 3.377196 6.095165 7.739790 9.860219 9.135349 41 42 43 41 H 0.000000 42 H 6.509028 0.000000 43 H 6.764811 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064373444 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712312437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2299 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1932 1816. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000641 -0.000000122 -0.000000219 2 9 -0.000001826 0.000001777 0.000000716 3 9 0.000000357 0.000000045 0.000000181 4 8 -0.000001240 0.000000050 -0.000000471 5 1 -0.000001317 0.000000430 -0.000000198 6 7 -0.000002252 -0.000000177 -0.000001074 7 7 -0.000001125 -0.000000299 -0.000000747 8 7 -0.000001258 -0.000000451 -0.000000863 9 7 0.000000630 -0.000000313 0.000000151 10 7 0.000003494 -0.000000540 0.000000971 11 6 -0.000001756 -0.000000218 -0.000000883 12 6 -0.000001889 -0.000000346 -0.000001074 13 6 -0.000000685 -0.000000564 -0.000000720 14 6 -0.000000701 -0.000000053 -0.000000243 15 6 -0.000000579 0.000000281 0.000000235 16 6 -0.000001305 0.000000904 0.000000162 17 6 -0.000001318 0.000001302 0.000000579 18 6 -0.000000882 0.000001097 0.000000692 19 6 -0.000000223 0.000001538 0.000000630 20 6 -0.000000097 0.000000306 0.000000393 21 6 -0.000000084 -0.000000132 0.000000000 22 6 0.000000057 -0.000000133 -0.000000156 23 6 -0.000000004 -0.000000204 -0.000000319 24 6 0.000000636 -0.000000228 -0.000000047 25 6 0.000001235 -0.000000349 0.000000222 26 6 0.000001232 -0.000000396 0.000000131 27 6 0.000001809 -0.000000485 0.000000345 28 6 0.000002411 -0.000000456 0.000000594 29 6 0.000002410 -0.000000320 0.000000692 30 6 0.000001828 -0.000000307 0.000000510 31 6 0.000002982 -0.000000464 0.000000892 32 1 -0.000001852 -0.000000080 -0.000000822 33 1 -0.000002104 -0.000000391 -0.000001181 34 1 -0.000001692 0.000000931 0.000000082 35 1 -0.000000782 0.000001770 0.000001101 36 1 0.000000413 -0.000000161 0.000000045 37 1 -0.000000147 -0.000000207 -0.000000351 38 1 0.000000760 -0.000000411 -0.000000037 39 1 0.000001797 -0.000000528 0.000000298 40 1 0.000002869 -0.000000312 0.000000924 41 1 0.000001825 -0.000000215 0.000000581 42 1 -0.000000224 -0.000000687 -0.000000673 43 1 -0.000000765 -0.000000884 -0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003494 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000050 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -2.50D-11 DEPred=-2.40D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.64501986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 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0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 -0.00000 0.00000 0.00000 0.00000 -0.77291 D7 1.30058 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.06188 D81 0.07227 -0.00000 0.00000 -0.00002 -0.00002 0.07226 D82 -3.06850 -0.00000 0.00000 -0.00002 -0.00002 -3.06852 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.809929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234377 5.337686 7.762971 2 9 0 -0.207794 7.359462 1.446853 3 9 0 3.021752 10.099790 4.842649 4 8 0 2.777987 5.894571 5.090832 5 1 0 1.833350 5.707147 5.031703 6 7 0 4.858083 6.236906 1.509923 7 7 0 4.811950 8.239431 2.552739 8 7 0 4.709558 7.232482 3.448187 9 7 0 1.913362 7.710855 8.767357 10 7 0 -0.152250 9.184175 15.913788 11 6 0 4.902507 7.589912 1.410665 12 6 0 4.726637 6.050752 2.807213 13 6 0 4.458338 7.509246 4.837492 14 6 0 2.967648 7.287504 5.177276 15 6 0 2.070907 8.054739 4.158663 16 6 0 1.280508 7.344788 3.255828 17 6 0 0.549344 8.051942 2.318908 18 6 0 0.526666 9.444753 2.298543 19 6 0 1.345493 10.136888 3.167224 20 6 0 2.114424 9.440423 4.052142 21 6 0 2.615254 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783839 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071513 6.440559 12.146430 27 6 0 0.704709 6.915509 13.391586 28 6 0 0.535428 8.288952 13.586162 29 6 0 0.737110 9.179101 12.527193 30 6 0 1.103342 8.694032 11.286646 31 6 0 0.155965 8.783328 14.871028 32 1 0 5.010968 8.109743 0.473432 33 1 0 4.644204 5.110460 3.323694 34 1 0 1.264707 6.266233 3.222196 35 1 0 -0.175264 9.935772 1.631995 36 1 0 2.629784 8.888796 6.625503 37 1 0 1.621441 4.624661 9.985578 38 1 0 1.203504 5.376451 12.014785 39 1 0 0.550291 6.231388 14.212744 40 1 0 0.605467 10.239818 12.682308 41 1 0 1.261015 9.371719 10.461030 42 1 0 4.739389 8.538926 5.022768 43 1 0 5.050551 6.842210 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067186 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933496 4.219583 0.000000 5 H 2.785165 4.443824 4.554487 0.964864 0.000000 6 N 6.840543 5.189144 5.422272 4.155346 4.672535 7 N 6.496962 5.214898 3.451004 4.009650 4.629232 8 N 5.322981 5.310538 3.607584 2.866924 3.620323 9 N 2.596878 7.629715 4.726401 4.190859 4.239853 10 N 9.323481 14.581663 11.553475 11.685211 11.595348 11 C 7.248670 5.115623 4.649219 4.575085 5.106511 12 C 5.592795 5.283173 4.841936 3.006085 3.665724 13 C 4.268501 5.769892 2.962215 2.344128 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516651 3.609682 2.356730 2.456670 2.515914 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312238 1.346576 4.083596 4.159888 3.808674 18 C 7.045868 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873353 4.830828 20 C 5.533271 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687429 22 C 1.767370 6.652008 4.164047 2.855206 2.971540 23 C 1.682465 8.384756 6.577339 4.416873 4.349665 24 C 2.556178 8.525375 6.045843 4.883217 4.854748 25 C 3.983754 9.747547 7.049337 6.339125 6.286190 26 C 4.667258 10.814895 8.398727 7.279534 7.192887 27 C 6.042411 11.987761 9.412368 8.616456 8.521831 28 C 6.745810 12.197506 9.268763 9.106743 9.029346 29 C 6.300484 11.268446 8.069664 8.381693 8.332981 30 C 4.996058 10.016072 6.868884 7.002109 6.969843 31 C 8.168031 13.504377 10.512574 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053723 33 H 5.056290 5.667665 5.461958 2.687075 3.342788 34 H 4.735092 2.552499 4.517658 2.433095 1.977435 35 H 8.033531 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150687 7.641180 5.187370 5.075190 38 H 4.375172 10.844597 8.778126 7.119590 7.019223 39 H 6.725654 12.838038 10.434143 9.396028 9.285073 40 H 7.133311 11.627266 8.204773 9.012853 8.976890 41 H 4.949785 9.352110 5.932663 6.575012 6.575275 42 H 4.902217 6.217148 2.327878 3.293076 4.057600 43 H 3.936367 6.635400 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686297 12.113928 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132146 3.710230 3.436277 5.559807 12.870901 17 C 4.744896 4.273130 4.387957 6.599953 13.659977 18 C 5.447327 4.458819 4.869539 6.839216 13.634652 19 C 5.504070 3.999282 4.453251 6.129405 12.869569 20 C 4.924739 3.311681 3.460416 5.026438 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292248 10.453025 9.461603 3.706818 4.818507 27 C 12.604956 11.666311 10.724293 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045174 2.586923 29 C 12.125146 10.815592 10.099406 4.204246 3.501430 30 C 10.757316 9.499557 8.751135 2.823046 4.819460 31 C 14.391431 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075212 34 H 3.980589 4.113954 3.584928 5.766844 13.099568 35 H 6.247486 5.347676 5.870929 7.760541 14.301575 36 H 6.177944 4.665933 4.142967 2.547222 9.700475 37 H 9.214766 8.859628 7.686005 3.330747 7.686275 38 H 11.155646 10.523681 9.440543 4.061912 5.615965 39 H 13.413379 12.575758 11.583495 5.805086 3.479377 40 H 12.606753 11.149180 10.543084 4.840773 3.482956 41 H 10.143384 8.742555 8.102391 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956538 43 H 4.001487 3.235006 2.078150 4.640111 11.908882 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553492 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714333 5.315849 4.402738 3.845867 2.417545 20 C 4.263238 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581344 2.557864 3.598976 23 C 8.806242 7.219094 5.638874 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776312 5.735549 25 C 10.332506 9.055297 7.011589 6.142262 7.006712 26 C 11.456622 10.036576 8.126085 7.271984 8.210286 27 C 12.712938 11.355733 9.360277 8.528433 9.402724 28 C 12.953871 11.779708 9.619584 8.810673 9.554596 29 C 11.977197 10.962705 8.704450 7.910419 8.548421 30 C 10.638973 9.592497 7.365549 6.540517 7.221706 31 C 14.322544 13.186874 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597839 6.364208 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663324 37 H 9.648173 7.950151 6.547642 5.658867 6.776459 38 H 11.446807 9.881626 8.164331 7.315453 8.345314 39 H 13.589724 12.147454 10.237241 9.412687 10.330607 40 H 12.350566 11.491293 9.156516 8.403664 8.920461 41 H 9.916874 9.034394 6.731705 5.930818 6.489237 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468180 4.272725 23 C 6.412597 7.605937 8.200555 7.762842 6.632995 24 C 6.523804 7.609651 7.973399 7.367844 6.278668 25 C 7.825346 8.822360 9.066348 8.400015 7.389381 26 C 8.938910 9.972433 10.310331 9.714117 8.695076 27 C 10.161172 11.131928 11.379121 10.738970 9.776896 28 C 10.400115 11.269756 11.346643 10.612509 9.732248 29 C 9.466688 10.272041 10.234263 9.428495 8.590214 30 C 8.145298 9.007749 9.037818 8.250182 7.342849 31 C 11.757842 12.579563 12.595328 11.841712 11.014337 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038723 5.140991 6.065571 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266695 8.466019 9.139055 8.772158 7.657692 38 H 8.977728 10.079495 10.555309 10.047948 8.986062 39 H 11.037521 12.032363 12.339954 11.742606 10.769505 40 H 9.884098 10.591979 10.414458 9.544374 8.797485 41 H 7.484902 8.279036 8.195779 7.334318 6.465823 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413827 28 C 7.396537 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823065 9.943980 11.274488 33 H 4.641713 5.310356 6.705433 7.293075 8.742445 34 H 3.872023 4.586404 6.223322 6.563971 7.929511 35 H 6.001625 7.057911 9.137999 8.878785 9.910495 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704526 2.735813 2.158879 39 H 8.136259 6.858586 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462724 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077341 5.891516 7.085107 43 H 2.822327 3.551087 5.273394 5.467316 6.788721 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432391 13.669263 13.856632 12.833649 11.512451 33 H 9.611137 10.960852 11.502309 10.794611 9.422755 34 H 8.928027 10.205472 10.584660 9.764534 8.423515 35 H 11.150081 12.173098 12.087978 10.959486 9.817793 36 H 6.237203 7.306138 7.293622 6.204550 4.908586 37 H 2.875619 4.205862 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282694 9.431396 9.542929 8.529036 7.244382 43 H 7.790594 9.043839 9.407598 8.602469 7.276787 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998870 3.573110 0.000000 35 H 13.293225 5.619043 7.026574 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682491 7.331698 6.968885 10.060735 38 H 4.567524 12.456745 9.351162 8.837707 11.423254 39 H 2.664813 14.566899 11.687087 11.013798 13.134844 40 H 2.667191 13.153034 11.410757 10.281911 11.082031 41 H 4.584259 10.742757 8.974734 7.876850 8.962863 42 H 10.865345 4.577599 3.827571 4.525552 6.132074 43 H 10.783303 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589021 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527481 6.311461 4.945258 4.291012 0.000000 41 H 4.100976 4.784403 4.287147 4.943902 2.473341 42 H 2.672378 7.047876 8.449380 10.359967 8.868534 43 H 3.377196 6.095166 7.739803 9.860229 9.135341 41 42 43 41 H 0.000000 42 H 6.509018 0.000000 43 H 6.764800 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065423176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713362163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000015 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2517 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2151 1817. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000616 -0.000000204 -0.000000336 2 9 -0.000001793 0.000001819 0.000000758 3 9 0.000000333 0.000000021 0.000000131 4 8 -0.000001217 0.000000039 -0.000000466 5 1 -0.000001356 0.000000419 -0.000000195 6 7 -0.000002227 -0.000000166 -0.000001043 7 7 -0.000001146 -0.000000327 -0.000000766 8 7 -0.000001208 -0.000000448 -0.000000811 9 7 0.000000634 -0.000000217 0.000000128 10 7 0.000003497 -0.000000545 0.000000958 11 6 -0.000001757 -0.000000200 -0.000000893 12 6 -0.000001938 -0.000000354 -0.000001109 13 6 -0.000000688 -0.000000559 -0.000000769 14 6 -0.000000649 0.000000003 -0.000000302 15 6 -0.000000698 0.000000368 0.000000114 16 6 -0.000001285 0.000000950 0.000000212 17 6 -0.000001305 0.000001366 0.000000568 18 6 -0.000000772 0.000001278 0.000000800 19 6 -0.000000273 0.000001020 0.000000586 20 6 -0.000000159 0.000000449 0.000000362 21 6 -0.000000046 -0.000000129 -0.000000128 22 6 0.000000033 -0.000000124 -0.000000068 23 6 -0.000000024 -0.000000208 -0.000000209 24 6 0.000000623 -0.000000294 0.000000009 25 6 0.000001227 -0.000000333 0.000000241 26 6 0.000001235 -0.000000392 0.000000133 27 6 0.000001824 -0.000000563 0.000000333 28 6 0.000002410 -0.000000448 0.000000594 29 6 0.000002419 -0.000000283 0.000000631 30 6 0.000001826 -0.000000313 0.000000494 31 6 0.000002954 -0.000000422 0.000000989 32 1 -0.000001846 -0.000000078 -0.000000822 33 1 -0.000002101 -0.000000394 -0.000001178 34 1 -0.000001679 0.000000939 0.000000083 35 1 -0.000000747 0.000001747 0.000001139 36 1 0.000000412 -0.000000116 0.000000053 37 1 -0.000000166 -0.000000252 -0.000000317 38 1 0.000000778 -0.000000425 -0.000000034 39 1 0.000001805 -0.000000532 0.000000320 40 1 0.000002853 -0.000000297 0.000000930 41 1 0.000001812 -0.000000214 0.000000576 42 1 -0.000000232 -0.000000688 -0.000000667 43 1 -0.000000745 -0.000000893 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003497 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000022 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= -5.37D-11 DEPred=-1.81D-12 R= 2.96D+01 Trust test= 2.96D+01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.45605272D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 -0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 -0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 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2.09374 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77291 0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 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D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09513 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22630 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89921 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D53 -0.02903 0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 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D82 -3.06852 0.00000 0.00000 0.00003 0.00003 -3.06848 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.933807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234366 5.337686 7.762969 2 9 0 -0.207789 7.359478 1.446845 3 9 0 3.021759 10.099789 4.842652 4 8 0 2.777976 5.894571 5.090830 5 1 0 1.833339 5.707151 5.031700 6 7 0 4.858081 6.236898 1.509926 7 7 0 4.811955 8.239423 2.552742 8 7 0 4.709556 7.232474 3.448190 9 7 0 1.913359 7.710855 8.767357 10 7 0 -0.152244 9.184172 15.913792 11 6 0 4.902513 7.589904 1.410668 12 6 0 4.726631 6.050744 2.807215 13 6 0 4.458335 7.509239 4.837494 14 6 0 2.967644 7.287503 5.177276 15 6 0 2.070908 8.054743 4.158661 16 6 0 1.280508 7.344797 3.255824 17 6 0 0.549350 8.051954 2.318902 18 6 0 0.526678 9.444766 2.298539 19 6 0 1.345505 10.136897 3.167222 20 6 0 2.114431 9.440427 4.052143 21 6 0 2.615250 7.815124 6.503890 22 6 0 2.246359 7.099553 7.624129 23 6 0 1.783830 5.497919 9.376050 24 6 0 1.659217 6.840550 9.749081 25 6 0 1.273354 7.321748 11.081138 26 6 0 1.071548 6.440562 12.146439 27 6 0 0.704746 6.915511 13.391596 28 6 0 0.535430 8.288950 13.586164 29 6 0 0.737076 9.179097 12.527186 30 6 0 1.103306 8.694029 11.286639 31 6 0 0.155969 8.783326 14.871031 32 1 0 5.010978 8.109734 0.473436 33 1 0 4.644192 5.110452 3.323696 34 1 0 1.264703 6.266241 3.222190 35 1 0 -0.175248 9.935787 1.631989 36 1 0 2.629783 8.888796 6.625503 37 1 0 1.621427 4.624662 9.985576 38 1 0 1.203569 5.376456 12.014801 39 1 0 0.550357 6.231392 14.212761 40 1 0 0.605407 10.239812 12.682295 41 1 0 1.260952 9.371714 10.461015 42 1 0 4.739390 8.538918 5.022771 43 1 0 5.050545 6.842201 5.460681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067191 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785167 4.443825 4.554487 0.964864 0.000000 6 N 6.840541 5.189143 5.422275 4.155346 4.672536 7 N 6.496962 5.214896 3.451008 4.009650 4.629233 8 N 5.322979 5.310536 3.607587 2.866924 3.620323 9 N 2.596878 7.629720 4.726401 4.190859 4.239854 10 N 9.323480 14.581672 11.553475 11.685212 11.595350 11 C 7.248670 5.115622 4.649223 4.575085 5.106511 12 C 5.592793 5.283171 4.841938 3.006084 3.665724 13 C 4.268499 5.769891 2.962216 2.344129 3.189960 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516653 3.609681 2.356730 2.456670 2.515914 16 C 5.025206 2.342573 3.624909 2.777195 2.478153 17 C 6.312242 1.346576 4.083596 4.159888 3.808675 18 C 7.045871 2.369229 3.623121 5.046694 4.811164 19 C 6.703983 3.617523 2.370289 4.873353 4.830829 20 C 5.533272 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809550 2.853885 2.389925 2.687429 22 C 1.767370 6.652011 4.164046 2.855206 2.971541 23 C 1.682465 8.384762 6.577338 4.416873 4.349667 24 C 2.556178 8.525382 6.045843 4.883217 4.854750 25 C 3.983754 9.747554 7.049336 6.339125 6.286191 26 C 4.667258 10.814917 8.398725 7.279535 7.192894 27 C 6.042410 11.987782 9.412366 8.616456 8.521838 28 C 6.745810 12.197515 9.268763 9.106743 9.029347 29 C 6.300483 11.268440 8.069666 8.381693 8.332977 30 C 4.996057 10.016064 6.868886 7.002109 6.969838 31 C 8.168031 13.504386 10.512574 10.529585 10.444561 32 H 8.278353 5.361524 5.196861 5.586911 6.053724 33 H 5.056287 5.667663 5.461960 2.687074 3.342787 34 H 4.735095 2.552499 4.517658 2.433095 1.977436 35 H 8.033536 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099929 2.190596 3.367872 3.646559 37 H 2.413314 9.150694 7.641179 5.187371 5.075192 38 H 4.375171 10.844630 8.778121 7.119591 7.019235 39 H 6.725654 12.838068 10.434140 9.396029 9.285082 40 H 7.133310 11.627250 8.204777 9.012853 8.976883 41 H 4.949785 9.352088 5.932667 6.575011 6.575264 42 H 4.902216 6.217146 2.327878 3.293076 4.057600 43 H 3.936364 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877695 6.028358 0.000000 10 N 15.532583 14.284729 13.521740 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796599 14.331928 13 C 3.584879 2.424522 1.438707 4.686296 12.113927 14 C 4.257579 3.346015 2.455000 3.765558 11.340363 15 C 4.253080 3.182204 2.853657 4.624192 12.016702 16 C 4.132145 3.710229 3.436276 5.559811 12.870907 17 C 4.744896 4.273129 4.387956 6.599957 13.659985 18 C 5.447328 4.458820 4.869539 6.839221 13.634661 19 C 5.504072 3.999284 4.453252 6.129408 12.869575 20 C 4.924741 3.311684 3.460418 5.026439 12.078999 21 C 5.697435 4.540607 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850101 1.338487 8.877919 23 C 8.477795 7.952542 6.834331 2.298776 7.751059 24 C 8.858940 7.980220 7.011377 1.336339 6.839416 25 C 10.277901 9.278867 8.371221 2.431994 5.371732 26 C 11.292242 10.453018 9.461595 3.706817 4.818507 27 C 12.604951 11.666305 10.724286 4.845298 3.498961 28 C 12.989679 11.833323 11.014445 5.045175 2.586923 29 C 12.125149 10.815598 10.099411 4.204247 3.501431 30 C 10.757320 9.499563 8.751140 2.823048 4.819460 31 C 14.391431 13.180072 12.394418 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316185 33 H 2.145784 3.226914 2.126676 6.622159 14.075209 34 H 3.980587 4.113953 3.584926 5.766848 13.099573 35 H 6.247486 5.347676 5.870929 7.760546 14.301586 36 H 6.177945 4.665935 4.142967 2.547222 9.700476 37 H 9.214765 8.859628 7.686004 3.330747 7.686272 38 H 11.155636 10.523668 9.440528 4.061910 5.615965 39 H 13.413372 12.575749 11.583484 5.805086 3.479377 40 H 12.606759 11.149191 10.543093 4.840775 3.482956 41 H 10.143392 8.742568 8.102403 2.460196 5.636051 42 H 4.201603 2.489178 2.046214 4.763828 11.956537 43 H 4.001487 3.235006 2.078150 4.640108 11.908878 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708313 3.553492 2.557672 1.394227 17 C 4.470840 4.657571 4.681667 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714336 5.315850 4.402738 3.845867 2.417545 20 C 4.263241 4.456836 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419468 22 C 6.775153 5.518552 3.581343 2.557865 3.598978 23 C 8.806241 7.219092 5.638872 4.715266 5.817294 24 C 8.978287 7.630356 5.692618 4.776312 5.735552 25 C 10.332506 9.055295 7.011586 6.142262 7.006715 26 C 11.456616 10.036568 8.126074 7.271983 8.210293 27 C 12.712934 11.355726 9.360268 8.528432 9.402731 28 C 12.953871 11.779706 9.619582 8.810673 9.554599 29 C 11.977202 10.962709 8.704456 7.910420 8.548420 30 C 10.638978 9.592500 7.365556 6.540519 7.221704 31 C 14.322545 13.186873 10.991156 10.203524 10.906544 32 H 1.077216 3.125191 4.439709 5.193976 4.714650 33 H 3.142306 1.075963 2.842588 3.314532 3.998475 34 H 4.274032 3.493363 3.788606 2.786636 2.173863 35 H 5.597840 6.364207 6.134614 5.427729 3.868801 36 H 5.834974 5.199099 2.905814 2.185327 2.663324 37 H 9.648173 7.950149 6.547640 5.658867 6.776462 38 H 11.446797 9.881613 8.164313 7.315450 8.345324 39 H 13.589717 12.147444 10.237227 9.412685 10.330615 40 H 12.350575 11.491300 9.156527 8.403666 8.920457 41 H 9.916884 9.034402 6.731720 5.930821 6.489230 42 H 3.738252 3.331646 1.083309 2.174626 2.846385 43 H 4.121113 2.787868 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542976 4.673131 4.970196 4.258666 2.983872 22 C 4.480525 5.650871 6.067886 5.468182 4.272726 23 C 6.412601 7.605943 8.200561 7.762846 6.632997 24 C 6.523809 7.609656 7.973404 7.367848 6.278670 25 C 7.825351 8.822367 9.066354 8.400019 7.389383 26 C 8.938923 9.972450 10.310348 9.714128 8.695081 27 C 10.161184 11.131945 11.379137 10.738981 9.776902 28 C 10.400120 11.269763 11.346650 10.612515 9.732251 29 C 9.466685 10.272037 10.234260 9.428493 8.590213 30 C 8.145294 9.007743 9.037812 8.250179 7.342848 31 C 11.757848 12.579571 12.595336 11.841718 11.014341 32 H 4.716272 4.828583 5.022177 4.980117 4.792480 33 H 4.038721 5.140990 6.065570 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266700 8.466025 9.139060 8.772161 7.657694 38 H 8.977748 10.079521 10.555334 10.047964 8.986070 39 H 11.037539 12.032387 12.339977 11.742621 10.769513 40 H 9.884090 10.591967 10.414446 9.544367 8.797483 41 H 7.484888 8.279018 8.195762 7.334307 6.465817 42 H 4.063483 5.010437 5.097936 4.185099 2.940280 43 H 4.396268 5.620946 6.102283 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548384 1.467929 0.000000 26 C 6.009226 4.718658 3.011807 2.500534 1.397170 27 C 7.204154 5.972781 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203212 4.252524 2.784810 29 C 6.455080 5.535558 4.957462 3.746600 2.414207 30 C 5.092459 4.154864 3.785311 2.471538 1.397963 31 C 8.774653 7.728027 6.605956 5.680537 4.212844 32 H 6.495590 7.732788 9.823065 9.943980 11.274489 33 H 4.641712 5.310354 6.705430 7.293072 8.742441 34 H 3.872024 4.586407 6.223327 6.563976 7.929516 35 H 6.001626 7.057914 9.138005 8.878792 9.910503 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228793 2.931839 38 H 6.189514 4.830576 2.704526 2.735813 2.158879 39 H 8.136258 6.858586 5.045118 4.639513 3.393916 40 H 6.934787 6.175677 5.899617 4.611858 3.394842 41 H 4.462727 3.765854 4.056702 2.659370 2.141743 42 H 2.688785 3.879954 6.077339 5.891514 7.085105 43 H 2.822326 3.551084 5.273389 5.467311 6.788717 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432388 13.669260 13.856633 12.833654 11.512457 33 H 9.611128 10.960844 11.502305 10.794613 9.422757 34 H 8.928041 10.205485 10.584665 9.764531 8.423511 35 H 11.150102 12.173119 12.087987 10.959481 9.817786 36 H 6.237201 7.306137 7.293622 6.204553 4.908589 37 H 2.875619 4.205861 5.250774 5.290060 4.303598 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282682 9.431386 9.542928 8.529044 7.244391 43 H 7.790578 9.043825 9.407594 8.602476 7.276795 31 32 33 34 35 31 C 0.000000 32 H 15.209063 0.000000 33 H 12.921885 4.153819 0.000000 34 H 11.969148 4.998869 3.573107 0.000000 35 H 13.293235 5.619044 7.026573 4.250620 0.000000 36 H 8.609274 6.642662 5.407001 4.508190 5.822335 37 H 6.581012 10.682491 7.331695 6.968890 10.060741 38 H 4.567525 12.456737 9.351147 8.837729 11.423284 39 H 2.664813 14.566893 11.687076 11.013817 13.134873 40 H 2.667191 13.153043 11.410762 10.281902 11.082018 41 H 4.584259 10.742766 8.974742 7.876837 8.962843 42 H 10.865344 4.577599 3.827571 4.525550 6.132073 43 H 10.783299 5.145952 2.780428 4.435670 7.179002 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589017 2.203985 0.000000 39 H 8.303752 4.647350 2.447168 0.000000 40 H 6.527486 6.311457 4.945258 4.291012 0.000000 41 H 4.100982 4.784400 4.287147 4.943902 2.473342 42 H 2.672379 7.047875 8.449360 10.359952 8.868549 43 H 3.377196 6.095163 7.739775 9.860207 9.135356 41 42 43 41 H 0.000000 42 H 6.509038 0.000000 43 H 6.764820 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): 0.3355180 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6063729408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5711668418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000030 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3235. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3317 2654. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2720 1648. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000588 -0.000000155 -0.000000405 2 9 -0.000001832 0.000001779 0.000000710 3 9 0.000000311 -0.000000010 0.000000122 4 8 -0.000001230 0.000000046 -0.000000462 5 1 -0.000001333 0.000000423 -0.000000193 6 7 -0.000002266 -0.000000183 -0.000001082 7 7 -0.000001122 -0.000000331 -0.000000733 8 7 -0.000001257 -0.000000419 -0.000000875 9 7 0.000000640 -0.000000163 0.000000053 10 7 0.000003488 -0.000000532 0.000000992 11 6 -0.000001758 -0.000000194 -0.000000865 12 6 -0.000001871 -0.000000344 -0.000001048 13 6 -0.000000710 -0.000000571 -0.000000750 14 6 -0.000000671 0.000000014 -0.000000317 15 6 -0.000000690 0.000000455 0.000000114 16 6 -0.000001248 0.000000934 0.000000262 17 6 -0.000001286 0.000001383 0.000000593 18 6 -0.000000724 0.000001380 0.000000842 19 6 -0.000000224 0.000000854 0.000000658 20 6 -0.000000207 0.000000472 0.000000286 21 6 -0.000000040 -0.000000101 -0.000000129 22 6 0.000000035 -0.000000158 -0.000000100 23 6 -0.000000016 -0.000000260 -0.000000217 24 6 0.000000609 -0.000000263 0.000000068 25 6 0.000001224 -0.000000302 0.000000250 26 6 0.000001209 -0.000000403 0.000000183 27 6 0.000001784 -0.000000421 0.000000367 28 6 0.000002398 -0.000000431 0.000000636 29 6 0.000002413 -0.000000363 0.000000746 30 6 0.000001832 -0.000000274 0.000000525 31 6 0.000003014 -0.000000505 0.000000779 32 1 -0.000001852 -0.000000079 -0.000000826 33 1 -0.000002097 -0.000000395 -0.000001185 34 1 -0.000001685 0.000000929 0.000000077 35 1 -0.000000775 0.000001741 0.000001125 36 1 0.000000412 -0.000000139 0.000000065 37 1 -0.000000168 -0.000000304 -0.000000280 38 1 0.000000754 -0.000000456 -0.000000053 39 1 0.000001788 -0.000000533 0.000000289 40 1 0.000002882 -0.000000317 0.000000919 41 1 0.000001840 -0.000000210 0.000000570 42 1 -0.000000232 -0.000000702 -0.000000672 43 1 -0.000000750 -0.000000890 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001012 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 0.000000022 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= 1.00D-10 DEPred=-2.93D-12 R=-3.41D+01 Trust test=-3.41D+01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.37393265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02688 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75285 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88621 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88945 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24213 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06790 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09513 -0.00000 0.00000 -0.00001 -0.00001 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89921 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13723 D57 -3.00633 -0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00001 -0.00001 0.00093 D79 -3.08050 -0.00000 0.00000 -0.00008 -0.00008 -3.08058 D80 0.06191 -0.00000 0.00000 -0.00007 -0.00007 0.06184 D81 0.07229 -0.00000 0.00000 -0.00008 -0.00008 0.07221 D82 -3.06848 -0.00000 0.00000 -0.00008 -0.00008 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.529248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207801 7.359441 1.446863 3 9 0 3.021742 10.099791 4.842644 4 8 0 2.778001 5.894570 5.090834 5 1 0 1.833365 5.707141 5.031707 6 7 0 4.858086 6.236917 1.509920 7 7 0 4.811943 8.239442 2.552735 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913365 7.710854 8.767356 10 7 0 -0.152257 9.184179 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509256 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070906 8.054733 4.158665 16 6 0 1.280507 7.344778 3.255834 17 6 0 0.549336 8.051926 2.318915 18 6 0 0.526650 9.444737 2.298549 19 6 0 1.345476 10.136878 3.167226 20 6 0 2.114415 9.440417 4.052142 21 6 0 2.615259 7.815125 6.503890 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659224 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081136 26 6 0 1.071466 6.440556 12.146418 27 6 0 0.704659 6.915507 13.391573 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737155 9.179106 12.527202 30 6 0 1.103389 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473428 33 1 0 4.644221 5.110470 3.323692 34 1 0 1.264712 6.266222 3.222203 35 1 0 -0.175285 9.935751 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203417 5.376444 12.014764 39 1 0 0.550204 6.231383 14.212721 40 1 0 0.605549 10.239826 12.682326 41 1 0 1.261099 9.371725 10.461049 42 1 0 4.739388 8.538937 5.022765 43 1 0 5.050560 6.842223 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219583 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422269 4.155346 4.672535 7 N 6.496964 5.214900 3.451000 4.009650 4.629231 8 N 5.322984 5.310541 3.607582 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581651 11.553474 11.685212 11.595348 11 C 7.248672 5.115625 4.649215 4.575084 5.106510 12 C 5.592799 5.283176 4.841933 3.006086 3.665724 13 C 4.268504 5.769894 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312233 1.346576 4.083595 4.159888 3.808673 18 C 7.045863 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164048 2.855206 2.971540 23 C 1.682465 8.384747 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045845 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286188 26 C 4.667259 10.814866 8.398731 7.279534 7.192878 27 C 6.042411 11.987733 9.412370 8.616456 8.521824 28 C 6.745811 12.197495 9.268763 9.106743 9.029345 29 C 6.300484 11.268453 8.069661 8.381694 8.332987 30 C 4.996058 10.016082 6.868881 7.002110 6.969849 31 C 8.168032 13.504366 10.512573 10.529585 10.444559 32 H 8.278354 5.361526 5.196851 5.586911 6.053721 33 H 5.056295 5.667669 5.461957 2.687077 3.342789 34 H 4.735087 2.552499 4.517658 2.433095 1.977434 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646560 37 H 2.413312 9.150677 7.641181 5.187369 5.075188 38 H 4.375173 10.844553 8.778132 7.119590 7.019208 39 H 6.725655 12.837999 10.434147 9.396028 9.285061 40 H 7.133312 11.627286 8.204767 9.012854 8.976900 41 H 4.949786 9.352138 5.932656 6.575013 6.575289 42 H 4.902220 6.217151 2.327877 3.293076 4.057600 43 H 3.936371 6.635401 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853657 4.624188 12.016694 16 C 4.132147 3.710230 3.436279 5.559802 12.870894 17 C 4.744898 4.273131 4.387959 6.599947 13.659967 18 C 5.447328 4.458820 4.869540 6.839210 13.634641 19 C 5.504070 3.999281 4.453252 6.129400 12.869560 20 C 4.924737 3.311679 3.460416 5.026435 12.078990 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834336 2.298776 7.751062 24 C 8.858943 7.980222 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099400 4.204245 3.501431 30 C 10.757312 9.499548 8.751128 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113956 3.584931 5.766840 13.099562 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155660 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606744 11.149166 10.543071 4.840771 3.482956 41 H 10.143374 8.742539 8.102375 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681670 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714332 5.315850 4.402738 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712944 11.355743 9.360289 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592492 7.365540 6.540515 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274036 3.493369 3.788608 2.786637 2.173864 35 H 5.597840 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185327 2.663324 37 H 9.648175 7.950155 6.547644 5.658867 6.776456 38 H 11.446821 9.881644 8.164355 7.315457 8.345302 39 H 13.589734 12.147468 10.237259 9.412689 10.330595 40 H 12.350555 11.491284 9.156500 8.403661 8.920466 41 H 9.916862 9.034382 6.731685 5.930814 6.489245 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605930 8.200548 7.762837 6.632993 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310308 9.714101 8.695068 27 C 10.161155 11.131906 11.379098 10.738954 9.776888 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466692 10.272047 10.234267 9.428496 8.590213 30 C 8.145304 9.007756 9.037824 8.250185 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014333 32 H 4.716272 4.828583 5.022175 4.980112 4.792474 33 H 4.038726 5.140994 6.065573 6.014231 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855442 4.843012 3.894461 2.681804 37 H 7.266689 8.466012 9.139048 8.772153 7.657690 38 H 8.977702 10.079460 10.555276 10.047927 8.986052 39 H 11.037498 12.032332 12.339923 11.742585 10.769495 40 H 9.884110 10.591995 10.414472 9.544382 8.797488 41 H 7.484919 8.279059 8.195801 7.334332 6.465829 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943980 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929505 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879956 6.077345 5.891519 7.085110 43 H 2.822328 3.551090 5.273400 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856631 12.833642 11.512445 33 H 9.611150 10.960863 11.502313 10.794608 9.422751 34 H 8.928009 10.205455 10.584654 9.764539 8.423522 35 H 11.150053 12.173070 12.087965 10.959490 9.817800 36 H 6.237206 7.306140 7.293621 6.204545 4.908582 37 H 2.875620 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282710 9.431410 9.542931 8.529025 7.244369 43 H 7.790616 9.043859 9.407603 8.602460 7.276775 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998872 3.573114 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508189 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456756 9.351182 8.837680 11.423214 39 H 2.664813 14.566907 11.687103 11.013775 13.134806 40 H 2.667191 13.153023 11.410749 10.281924 11.082048 41 H 4.584259 10.742745 8.974724 7.876869 8.962888 42 H 10.865347 4.577599 3.827571 4.525554 6.132077 43 H 10.783308 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589027 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100968 4.784408 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449408 10.359989 8.868513 43 H 3.377196 6.095171 7.739840 9.860257 9.135322 41 42 43 41 H 0.000000 42 H 6.508991 0.000000 43 H 6.764773 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066429732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714368723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000069 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3409. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2059 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000176 -0.000000400 2 9 -0.000001824 0.000001801 0.000000749 3 9 0.000000347 0.000000030 0.000000156 4 8 -0.000001244 0.000000053 -0.000000484 5 1 -0.000001324 0.000000426 -0.000000194 6 7 -0.000002191 -0.000000208 -0.000001064 7 7 -0.000001182 -0.000000357 -0.000000739 8 7 -0.000001190 -0.000000452 -0.000000842 9 7 0.000000664 -0.000000213 0.000000079 10 7 0.000003487 -0.000000535 0.000000986 11 6 -0.000001748 -0.000000171 -0.000000875 12 6 -0.000001987 -0.000000318 -0.000001084 13 6 -0.000000663 -0.000000563 -0.000000753 14 6 -0.000000643 -0.000000062 -0.000000254 15 6 -0.000000724 0.000000486 0.000000070 16 6 -0.000001281 0.000000919 0.000000216 17 6 -0.000001262 0.000001362 0.000000577 18 6 -0.000000744 0.000001365 0.000000826 19 6 -0.000000218 0.000000874 0.000000649 20 6 -0.000000232 0.000000476 0.000000284 21 6 -0.000000050 -0.000000152 -0.000000091 22 6 0.000000050 -0.000000086 -0.000000098 23 6 -0.000000032 -0.000000262 -0.000000193 24 6 0.000000613 -0.000000236 0.000000015 25 6 0.000001221 -0.000000318 0.000000257 26 6 0.000001227 -0.000000426 0.000000190 27 6 0.000001815 -0.000000468 0.000000362 28 6 0.000002400 -0.000000431 0.000000622 29 6 0.000002397 -0.000000336 0.000000697 30 6 0.000001808 -0.000000261 0.000000515 31 6 0.000003000 -0.000000480 0.000000840 32 1 -0.000001848 -0.000000083 -0.000000826 33 1 -0.000002108 -0.000000391 -0.000001183 34 1 -0.000001683 0.000000942 0.000000082 35 1 -0.000000764 0.000001743 0.000001121 36 1 0.000000412 -0.000000136 0.000000050 37 1 -0.000000179 -0.000000279 -0.000000288 38 1 0.000000784 -0.000000438 -0.000000050 39 1 0.000001803 -0.000000533 0.000000297 40 1 0.000002866 -0.000000315 0.000000916 41 1 0.000001819 -0.000000218 0.000000567 42 1 -0.000000239 -0.000000695 -0.000000665 43 1 -0.000000755 -0.000000877 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 Search for a local minimum. Step number 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= -7.82D-11 DEPred=-1.53D-11 R= 5.11D+00 Trust test= 5.11D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.54402225D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88945 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00004 0.07225 D82 -3.06856 0.00000 0.00000 0.00004 0.00004 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.778726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234378 5.337686 7.762971 2 9 0 -0.207795 7.359459 1.446854 3 9 0 3.021750 10.099790 4.842648 4 8 0 2.777989 5.894571 5.090832 5 1 0 1.833353 5.707146 5.031704 6 7 0 4.858083 6.236908 1.509923 7 7 0 4.811948 8.239433 2.552738 8 7 0 4.709558 7.232484 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152251 9.184175 15.913788 11 6 0 4.902506 7.589913 1.410664 12 6 0 4.726638 6.050753 2.807212 13 6 0 4.458338 7.509248 4.837491 14 6 0 2.967649 7.287504 5.177276 15 6 0 2.070907 8.054738 4.158663 16 6 0 1.280508 7.344787 3.255829 17 6 0 0.549343 8.051940 2.318908 18 6 0 0.526664 9.444751 2.298544 19 6 0 1.345490 10.136887 3.167224 20 6 0 2.114423 9.440422 4.052143 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246366 7.099553 7.624130 23 6 0 1.783839 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071506 6.440559 12.146428 27 6 0 0.704702 6.915509 13.391584 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737116 9.179102 12.527194 30 6 0 1.103348 8.694032 11.286648 31 6 0 0.155964 8.783329 14.871028 32 1 0 5.010966 8.109745 0.473431 33 1 0 4.644206 5.110461 3.323694 34 1 0 1.264708 6.266231 3.222196 35 1 0 -0.175267 9.935768 1.631996 36 1 0 2.629784 8.888796 6.625503 37 1 0 1.621440 4.624661 9.985578 38 1 0 1.203492 5.376450 12.014782 39 1 0 0.550279 6.231388 14.212741 40 1 0 0.605479 10.239819 12.682311 41 1 0 1.261027 9.371719 10.461032 42 1 0 4.739389 8.538928 5.022768 43 1 0 5.050553 6.842212 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067185 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443823 4.554488 0.964864 0.000000 6 N 6.840544 5.189144 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629715 4.726401 4.190859 4.239853 10 N 9.323481 14.581662 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268502 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384754 6.577339 4.416873 4.349664 24 C 2.556178 8.525374 6.045843 4.883217 4.854748 25 C 3.983754 9.747545 7.049336 6.339125 6.286190 26 C 4.667258 10.814891 8.398728 7.279535 7.192886 27 C 6.042411 11.987757 9.412368 8.616456 8.521831 28 C 6.745811 12.197505 9.268763 9.106743 9.029346 29 C 6.300484 11.268447 8.069663 8.381694 8.332982 30 C 4.996058 10.016073 6.868883 7.002110 6.969844 31 C 8.168031 13.504376 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196857 5.586911 6.053722 33 H 5.056291 5.667666 5.461959 2.687075 3.342788 34 H 4.735091 2.552499 4.517658 2.433095 1.977435 35 H 8.033530 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150685 7.641180 5.187370 5.075190 38 H 4.375172 10.844591 8.778127 7.119591 7.019221 39 H 6.725655 12.838033 10.434143 9.396029 9.285071 40 H 7.133311 11.627269 8.204772 9.012854 8.976892 41 H 4.949786 9.352114 5.932661 6.575012 6.575277 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936369 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132146 3.710229 3.436277 5.559807 12.870900 17 C 4.744896 4.273129 4.387957 6.599953 13.659976 18 C 5.447328 4.458820 4.869539 6.839216 13.634651 19 C 5.504071 3.999282 4.453252 6.129404 12.869568 20 C 4.924740 3.311682 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877919 23 C 8.477798 7.952544 6.834334 2.298776 7.751060 24 C 8.858942 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292249 10.453026 9.461605 3.706818 4.818507 27 C 12.604958 11.666312 10.724295 4.845299 3.498961 28 C 12.989680 11.833323 11.014446 5.045174 2.586923 29 C 12.125145 10.815591 10.099406 4.204246 3.501431 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113953 3.584928 5.766844 13.099568 35 H 6.247487 5.347676 5.870930 7.760540 14.301573 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686006 3.330747 7.686275 38 H 11.155648 10.523683 9.440546 4.061913 5.615965 39 H 13.413381 12.575760 11.583498 5.805087 3.479377 40 H 12.606752 11.149179 10.543082 4.840773 3.482956 41 H 10.143383 8.742553 8.102389 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553492 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817291 24 C 8.978288 7.630359 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011589 6.142262 7.006712 26 C 11.456623 10.036578 8.126087 7.271984 8.210285 27 C 12.712939 11.355734 9.360279 8.528433 9.402723 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977196 10.962705 8.704449 7.910418 8.548421 30 C 10.638972 9.592496 7.365548 6.540517 7.221706 31 C 14.322545 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274033 3.493365 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446809 9.881629 8.164334 7.315454 8.345313 39 H 13.589726 12.147456 10.237244 9.412688 10.330605 40 H 12.350565 11.491292 9.156513 8.403664 8.920462 41 H 9.916873 9.034392 6.731702 5.930817 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650868 6.067883 5.468179 4.272724 23 C 6.412596 7.605936 8.200554 7.762841 6.632995 24 C 6.523803 7.609650 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400013 7.389380 26 C 8.938908 9.972429 10.310327 9.714114 8.695074 27 C 10.161170 11.131925 11.379117 10.738967 9.776895 28 C 10.400114 11.269754 11.346641 10.612508 9.732247 29 C 9.466689 10.272042 10.234264 9.428495 8.590213 30 C 8.145299 9.007750 9.037818 8.250182 7.342849 31 C 11.757842 12.579562 12.595327 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266694 8.466018 9.139053 8.772156 7.657692 38 H 8.977725 10.079490 10.555304 10.047945 8.986061 39 H 11.037518 12.032359 12.339949 11.742603 10.769503 40 H 9.884100 10.591982 10.414460 9.544374 8.797485 41 H 7.484904 8.279039 8.195782 7.334320 6.465823 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586404 6.223321 6.563971 7.929511 35 H 6.001625 7.057910 9.137997 8.878784 9.910493 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077343 5.891517 7.085108 43 H 2.822327 3.551087 5.273396 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856632 12.833648 11.512451 33 H 9.611139 10.960854 11.502309 10.794610 9.422754 34 H 8.928025 10.205470 10.584660 9.764536 8.423517 35 H 11.150077 12.173094 12.087976 10.959486 9.817793 36 H 6.237204 7.306138 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282697 9.431399 9.542929 8.529035 7.244380 43 H 7.790598 9.043843 9.407599 8.602468 7.276785 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998870 3.573110 0.000000 35 H 13.293223 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331699 6.968884 10.060733 38 H 4.567524 12.456746 9.351165 8.837704 11.423248 39 H 2.664813 14.566900 11.687090 11.013795 13.134839 40 H 2.667191 13.153033 11.410756 10.281914 11.082034 41 H 4.584259 10.742755 8.974733 7.876853 8.962866 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449385 10.359971 8.868531 43 H 3.377195 6.095168 7.739808 9.860233 9.135339 41 42 43 41 H 0.000000 42 H 6.509014 0.000000 43 H 6.764796 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): 0.3355178 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065090691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713029689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000034 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1762 1276. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000604 -0.000000157 -0.000000363 2 9 -0.000001839 0.000001772 0.000000696 3 9 0.000000300 -0.000000019 0.000000113 4 8 -0.000001245 0.000000049 -0.000000458 5 1 -0.000001324 0.000000426 -0.000000195 6 7 -0.000002268 -0.000000176 -0.000001070 7 7 -0.000001118 -0.000000317 -0.000000748 8 7 -0.000001264 -0.000000433 -0.000000880 9 7 0.000000620 -0.000000205 0.000000125 10 7 0.000003485 -0.000000527 0.000001001 11 6 -0.000001753 -0.000000201 -0.000000865 12 6 -0.000001867 -0.000000360 -0.000001064 13 6 -0.000000704 -0.000000548 -0.000000734 14 6 -0.000000683 -0.000000031 -0.000000316 15 6 -0.000000684 0.000000487 0.000000112 16 6 -0.000001232 0.000000914 0.000000276 17 6 -0.000001304 0.000001323 0.000000586 18 6 -0.000000762 0.000001384 0.000000800 19 6 -0.000000179 0.000000960 0.000000696 20 6 -0.000000177 0.000000445 0.000000318 21 6 -0.000000036 -0.000000101 -0.000000126 22 6 0.000000037 -0.000000164 -0.000000106 23 6 -0.000000016 -0.000000233 -0.000000219 24 6 0.000000617 -0.000000264 0.000000054 25 6 0.000001227 -0.000000320 0.000000233 26 6 0.000001219 -0.000000402 0.000000143 27 6 0.000001794 -0.000000473 0.000000351 28 6 0.000002397 -0.000000424 0.000000641 29 6 0.000002419 -0.000000334 0.000000708 30 6 0.000001838 -0.000000303 0.000000509 31 6 0.000003004 -0.000000493 0.000000814 32 1 -0.000001850 -0.000000082 -0.000000820 33 1 -0.000002101 -0.000000390 -0.000001185 34 1 -0.000001690 0.000000931 0.000000074 35 1 -0.000000783 0.000001749 0.000001111 36 1 0.000000415 -0.000000137 0.000000060 37 1 -0.000000164 -0.000000263 -0.000000311 38 1 0.000000758 -0.000000430 -0.000000042 39 1 0.000001794 -0.000000536 0.000000299 40 1 0.000002873 -0.000000309 0.000000920 41 1 0.000001829 -0.000000213 0.000000577 42 1 -0.000000234 -0.000000704 -0.000000674 43 1 -0.000000746 -0.000000893 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 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= 1.46D-11 DEPred=-3.78D-12 R=-3.85D+00 Trust test=-3.85D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.52650615D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00004 -0.00004 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00004 -0.00004 0.06183 D81 0.07225 -0.00000 0.00000 -0.00005 -0.00005 0.07221 D82 -3.06852 -0.00000 0.00000 -0.00004 -0.00004 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-5.065329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207801 7.359437 1.446864 3 9 0 3.021740 10.099791 4.842644 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811941 8.239444 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509258 4.837489 14 6 0 2.967655 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549335 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345473 10.136876 3.167226 20 6 0 2.114413 9.440417 4.052142 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071459 6.440556 12.146416 27 6 0 0.704652 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586159 29 6 0 0.737162 9.179107 12.527204 30 6 0 1.103396 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871024 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644223 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175288 9.935747 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203405 5.376443 12.014761 39 1 0 0.550191 6.231382 14.212718 40 1 0 0.605561 10.239827 12.682329 41 1 0 1.261111 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050561 6.842225 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219583 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422269 4.155346 4.672535 7 N 6.496964 5.214899 3.451000 4.009650 4.629231 8 N 5.322984 5.310541 3.607582 2.866925 3.620323 9 N 2.596877 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581650 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649215 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609682 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164048 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286188 26 C 4.667259 10.814863 8.398731 7.279534 7.192877 27 C 6.042411 11.987730 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196852 5.586910 6.053721 33 H 5.056295 5.667669 5.461957 2.687077 3.342789 34 H 4.735087 2.552499 4.517658 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187369 5.075187 38 H 4.375173 10.844547 8.778133 7.119590 7.019205 39 H 6.725655 12.837994 10.434147 9.396028 9.285059 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352144 5.932655 6.575014 6.575291 42 H 4.902220 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853657 4.624188 12.016694 16 C 4.132148 3.710230 3.436279 5.559802 12.870894 17 C 4.744898 4.273131 4.387959 6.599947 13.659966 18 C 5.447328 4.458820 4.869541 6.839210 13.634640 19 C 5.504070 3.999281 4.453252 6.129400 12.869560 20 C 4.924738 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461617 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815583 10.099399 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980592 4.113956 3.584930 5.766840 13.099561 35 H 6.247488 5.347677 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523700 9.440566 4.061915 5.615964 39 H 13.413392 12.575772 11.583513 5.805088 3.479377 40 H 12.606743 11.149164 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834951 5.423815 5.064632 4.347324 2.788703 19 C 4.714332 5.315850 4.402738 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219099 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355744 9.360291 8.528434 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274036 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185326 2.663324 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446823 9.881646 8.164358 7.315458 8.345300 39 H 13.589735 12.147470 10.237262 9.412690 10.330594 40 H 12.350554 11.491283 9.156498 8.403660 8.920467 41 H 9.916860 9.034380 6.731681 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973390 7.367838 6.278665 25 C 7.825339 8.822351 9.066338 8.400008 7.389377 26 C 8.938890 9.972406 10.310305 9.714099 8.695067 27 C 10.161153 11.131903 11.379095 10.738952 9.776887 28 C 10.400107 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757835 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022175 4.980112 4.792474 33 H 4.038726 5.140994 6.065574 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894461 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657689 38 H 8.977698 10.079455 10.555272 10.047924 8.986051 39 H 11.037495 12.032328 12.339919 11.742583 10.769493 40 H 9.884112 10.591998 10.414475 9.544383 8.797489 41 H 7.484922 8.279064 8.195805 7.334335 6.465831 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943980 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742450 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057906 9.137989 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822328 3.551090 5.273401 5.467323 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960864 11.502313 10.794607 9.422750 34 H 8.928007 10.205453 10.584654 9.764541 8.423524 35 H 11.150050 12.173067 12.087964 10.959492 9.817802 36 H 6.237207 7.306140 7.293620 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431413 9.542931 8.529023 7.244367 43 H 7.790619 9.043862 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998871 3.573114 0.000000 35 H 13.293211 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351184 8.837676 11.423208 39 H 2.664813 14.566908 11.687105 11.013772 13.134801 40 H 2.667191 13.153022 11.410748 10.281927 11.082052 41 H 4.584259 10.742744 8.974722 7.876872 8.962893 42 H 10.865347 4.577599 3.827571 4.525553 6.132077 43 H 10.783308 5.145952 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047879 8.449412 10.359992 8.868510 43 H 3.377195 6.095172 7.739845 9.860261 9.135318 41 42 43 41 H 0.000000 42 H 6.508987 0.000000 43 H 6.764768 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066375812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714314807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000040 -0.000023 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2008 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1932 1816. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000177 -0.000000384 2 9 -0.000001827 0.000001798 0.000000738 3 9 0.000000311 -0.000000001 0.000000122 4 8 -0.000001238 0.000000050 -0.000000474 5 1 -0.000001325 0.000000429 -0.000000194 6 7 -0.000002214 -0.000000199 -0.000001065 7 7 -0.000001160 -0.000000346 -0.000000742 8 7 -0.000001220 -0.000000450 -0.000000843 9 7 0.000000652 -0.000000203 0.000000103 10 7 0.000003487 -0.000000533 0.000000991 11 6 -0.000001749 -0.000000179 -0.000000879 12 6 -0.000001950 -0.000000329 -0.000001079 13 6 -0.000000670 -0.000000563 -0.000000746 14 6 -0.000000654 -0.000000070 -0.000000279 15 6 -0.000000722 0.000000513 0.000000071 16 6 -0.000001273 0.000000923 0.000000228 17 6 -0.000001270 0.000001349 0.000000580 18 6 -0.000000747 0.000001365 0.000000821 19 6 -0.000000201 0.000000884 0.000000667 20 6 -0.000000192 0.000000485 0.000000315 21 6 -0.000000042 -0.000000129 -0.000000093 22 6 0.000000047 -0.000000115 -0.000000112 23 6 -0.000000032 -0.000000240 -0.000000202 24 6 0.000000610 -0.000000258 0.000000027 25 6 0.000001227 -0.000000321 0.000000247 26 6 0.000001228 -0.000000408 0.000000175 27 6 0.000001816 -0.000000471 0.000000357 28 6 0.000002401 -0.000000431 0.000000622 29 6 0.000002398 -0.000000336 0.000000696 30 6 0.000001810 -0.000000277 0.000000520 31 6 0.000002999 -0.000000481 0.000000836 32 1 -0.000001848 -0.000000082 -0.000000827 33 1 -0.000002108 -0.000000391 -0.000001182 34 1 -0.000001686 0.000000936 0.000000076 35 1 -0.000000768 0.000001746 0.000001117 36 1 0.000000413 -0.000000133 0.000000054 37 1 -0.000000174 -0.000000277 -0.000000295 38 1 0.000000779 -0.000000438 -0.000000045 39 1 0.000001804 -0.000000532 0.000000300 40 1 0.000002865 -0.000000315 0.000000918 41 1 0.000001818 -0.000000215 0.000000569 42 1 -0.000000237 -0.000000695 -0.000000667 43 1 -0.000000754 -0.000000882 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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 0.000000010 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-12 DEPred=-5.07D-12 R= 8.98D-01 Trust test= 8.98D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.92871086D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88945 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00004 0.00004 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06187 D81 0.07221 0.00000 0.00000 0.00004 0.00004 0.07224 D82 -3.06857 0.00000 0.00000 0.00004 0.00004 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.428103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359455 1.446855 3 9 0 3.021748 10.099791 4.842648 4 8 0 2.777991 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236909 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232485 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549342 8.051937 2.318909 18 6 0 0.526661 9.444748 2.298544 19 6 0 1.345487 10.136885 3.167224 20 6 0 2.114421 9.440421 4.052143 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071498 6.440558 12.146426 27 6 0 0.704693 6.915509 13.391582 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737125 9.179102 12.527196 30 6 0 1.103357 8.694033 11.286650 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010964 8.109746 0.473430 33 1 0 4.644209 5.110463 3.323694 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175271 9.935764 1.631997 36 1 0 2.629784 8.888796 6.625503 37 1 0 1.621443 4.624661 9.985578 38 1 0 1.203476 5.376449 12.014778 39 1 0 0.550263 6.231386 14.212737 40 1 0 0.605494 10.239820 12.682315 41 1 0 1.261042 9.371721 10.461036 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050554 6.842215 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554488 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384753 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814887 8.398728 7.279534 7.192884 27 C 6.042411 11.987753 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268449 8.069663 8.381694 8.332983 30 C 4.996058 10.016076 6.868882 7.002110 6.969845 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977435 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844583 8.778128 7.119590 7.019218 39 H 6.725655 12.838026 10.434144 9.396029 9.285069 40 H 7.133311 11.627273 8.204771 9.012854 8.976894 41 H 4.949786 9.352120 5.932660 6.575013 6.575280 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870900 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924740 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453028 9.461607 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751133 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523686 9.440550 4.061913 5.615965 39 H 13.413383 12.575762 11.583500 5.805087 3.479377 40 H 12.606750 11.149176 10.543080 4.840773 3.482956 41 H 10.143381 8.742550 8.102386 2.460193 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036579 8.126089 7.271985 8.210283 27 C 12.712940 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274033 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446811 9.881631 8.164339 7.315455 8.345310 39 H 13.589727 12.147458 10.237247 9.412688 10.330603 40 H 12.350563 11.491290 9.156511 8.403663 8.920463 41 H 9.916871 9.034390 6.731698 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762840 6.632994 24 C 6.523803 7.609649 7.973396 7.367842 6.278667 25 C 7.825345 8.822358 9.066345 8.400013 7.389380 26 C 8.938905 9.972426 10.310324 9.714112 8.695073 27 C 10.161167 11.131922 11.379114 10.738965 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466690 10.272044 10.234265 9.428495 8.590213 30 C 8.145301 9.007752 9.037820 8.250183 7.342850 31 C 11.757841 12.579561 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977720 10.079484 10.555299 10.047941 8.986059 39 H 11.037515 12.032354 12.339945 11.742599 10.769502 40 H 9.884103 10.591985 10.414463 9.544377 8.797486 41 H 7.484908 8.279044 8.195787 7.334323 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960855 11.502310 10.794609 9.422753 34 H 8.928022 10.205467 10.584659 9.764537 8.423518 35 H 11.150073 12.173090 12.087975 10.959488 9.817796 36 H 6.237204 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282699 9.431401 9.542930 8.529032 7.244378 43 H 7.790601 9.043846 9.407600 8.602466 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682492 7.331700 6.968883 10.060732 38 H 4.567524 12.456748 9.351168 8.837699 11.423242 39 H 2.664813 14.566902 11.687092 11.013791 13.134833 40 H 2.667191 13.153031 11.410754 10.281916 11.082038 41 H 4.584259 10.742754 8.974731 7.876857 8.962872 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100974 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449390 10.359975 8.868527 43 H 3.377195 6.095169 7.739815 9.860238 9.135335 41 42 43 41 H 0.000000 42 H 6.509009 0.000000 43 H 6.764791 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065239129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713178126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000033 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3188 1050. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2720 1648. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000155 -0.000000365 2 9 -0.000001827 0.000001782 0.000000710 3 9 0.000000330 0.000000004 0.000000138 4 8 -0.000001236 0.000000059 -0.000000455 5 1 -0.000001334 0.000000422 -0.000000196 6 7 -0.000002268 -0.000000178 -0.000001080 7 7 -0.000001117 -0.000000329 -0.000000739 8 7 -0.000001264 -0.000000430 -0.000000888 9 7 0.000000629 -0.000000194 0.000000094 10 7 0.000003489 -0.000000532 0.000000988 11 6 -0.000001753 -0.000000196 -0.000000868 12 6 -0.000001866 -0.000000350 -0.000001048 13 6 -0.000000707 -0.000000558 -0.000000743 14 6 -0.000000677 -0.000000016 -0.000000319 15 6 -0.000000678 0.000000426 0.000000124 16 6 -0.000001248 0.000000922 0.000000254 17 6 -0.000001295 0.000001366 0.000000593 18 6 -0.000000755 0.000001360 0.000000813 19 6 -0.000000226 0.000000952 0.000000642 20 6 -0.000000193 0.000000448 0.000000310 21 6 -0.000000040 -0.000000107 -0.000000118 22 6 0.000000031 -0.000000161 -0.000000095 23 6 -0.000000016 -0.000000251 -0.000000227 24 6 0.000000621 -0.000000258 0.000000045 25 6 0.000001225 -0.000000314 0.000000237 26 6 0.000001217 -0.000000411 0.000000161 27 6 0.000001793 -0.000000460 0.000000359 28 6 0.000002398 -0.000000429 0.000000639 29 6 0.000002416 -0.000000338 0.000000715 30 6 0.000001835 -0.000000286 0.000000508 31 6 0.000003000 -0.000000488 0.000000826 32 1 -0.000001850 -0.000000082 -0.000000823 33 1 -0.000002102 -0.000000394 -0.000001185 34 1 -0.000001689 0.000000935 0.000000076 35 1 -0.000000769 0.000001743 0.000001123 36 1 0.000000415 -0.000000135 0.000000060 37 1 -0.000000166 -0.000000275 -0.000000303 38 1 0.000000760 -0.000000437 -0.000000045 39 1 0.000001796 -0.000000535 0.000000296 40 1 0.000002872 -0.000000310 0.000000918 41 1 0.000001829 -0.000000213 0.000000573 42 1 -0.000000231 -0.000000702 -0.000000672 43 1 -0.000000747 -0.000000893 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 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= 1.41D-11 DEPred=-3.43D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.10953796D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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D81 0.07224 -0.00000 0.00000 -0.00004 -0.00004 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00004 -0.00004 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.541396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207801 7.359437 1.446864 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811941 8.239444 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509258 4.837489 14 6 0 2.967655 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549335 8.051923 2.318915 18 6 0 0.526647 9.444734 2.298549 19 6 0 1.345473 10.136876 3.167226 20 6 0 2.114413 9.440417 4.052142 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071458 6.440556 12.146416 27 6 0 0.704652 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586159 29 6 0 0.737163 9.179107 12.527204 30 6 0 1.103397 8.694036 11.286659 31 6 0 0.155959 8.783332 14.871024 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644223 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175289 9.935747 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203403 5.376443 12.014760 39 1 0 0.550190 6.231382 14.212718 40 1 0 0.605563 10.239827 12.682329 41 1 0 1.261113 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050562 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607582 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581650 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286188 26 C 4.667259 10.814862 8.398731 7.279534 7.192877 27 C 6.042411 11.987729 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187369 5.075187 38 H 4.375173 10.844547 8.778133 7.119590 7.019205 39 H 6.725655 12.837993 10.434147 9.396028 9.285059 40 H 7.133312 11.627291 8.204766 9.012854 8.976902 41 H 4.949786 9.352144 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436279 5.559802 12.870894 17 C 4.744898 4.273131 4.387959 6.599947 13.659966 18 C 5.447329 4.458820 4.869541 6.839210 13.634640 19 C 5.504071 3.999282 4.453252 6.129400 12.869559 20 C 4.924738 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461617 3.706819 4.818507 27 C 12.604965 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815583 10.099399 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980592 4.113955 3.584930 5.766840 13.099561 35 H 6.247488 5.347677 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523700 9.440567 4.061915 5.615964 39 H 13.413392 12.575773 11.583513 5.805088 3.479377 40 H 12.606743 11.149164 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219099 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355744 9.360291 8.528434 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663324 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446823 9.881647 8.164359 7.315458 8.345300 39 H 13.589736 12.147470 10.237262 9.412690 10.330593 40 H 12.350554 11.491283 9.156497 8.403660 8.920467 41 H 9.916860 9.034380 6.731681 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762836 6.632992 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400007 7.389377 26 C 8.938890 9.972406 10.310305 9.714099 8.695066 27 C 10.161153 11.131903 11.379095 10.738952 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757835 12.579553 12.595316 11.841703 11.014332 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894461 2.681804 37 H 7.266688 8.466010 9.139047 8.772152 7.657689 38 H 8.977698 10.079455 10.555271 10.047924 8.986051 39 H 11.037495 12.032327 12.339919 11.742582 10.769493 40 H 9.884113 10.591999 10.414475 9.544384 8.797489 41 H 7.484923 8.279064 8.195805 7.334335 6.465831 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742450 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057906 9.137989 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960865 11.502313 10.794607 9.422750 34 H 8.928007 10.205453 10.584654 9.764541 8.423524 35 H 11.150049 12.173067 12.087964 10.959492 9.817802 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542931 8.529023 7.244367 43 H 7.790620 9.043862 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998871 3.573114 0.000000 35 H 13.293211 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968877 10.060725 38 H 4.567524 12.456758 9.351184 8.837676 11.423208 39 H 2.664813 14.566908 11.687105 11.013771 13.134801 40 H 2.667191 13.153022 11.410748 10.281927 11.082053 41 H 4.584259 10.742744 8.974722 7.876872 8.962894 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449413 10.359992 8.868510 43 H 3.377195 6.095173 7.739845 9.860262 9.135318 41 42 43 41 H 0.000000 42 H 6.508986 0.000000 43 H 6.764768 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066242775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714181774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000033 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2983 2898. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3040 2912. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000601 -0.000000175 -0.000000391 2 9 -0.000001830 0.000001793 0.000000730 3 9 0.000000297 -0.000000013 0.000000111 4 8 -0.000001240 0.000000044 -0.000000475 5 1 -0.000001322 0.000000432 -0.000000193 6 7 -0.000002220 -0.000000199 -0.000001063 7 7 -0.000001156 -0.000000337 -0.000000743 8 7 -0.000001222 -0.000000448 -0.000000848 9 7 0.000000648 -0.000000206 0.000000112 10 7 0.000003486 -0.000000530 0.000000998 11 6 -0.000001750 -0.000000182 -0.000000875 12 6 -0.000001943 -0.000000337 -0.000001080 13 6 -0.000000672 -0.000000561 -0.000000746 14 6 -0.000000660 -0.000000074 -0.000000281 15 6 -0.000000713 0.000000531 0.000000078 16 6 -0.000001273 0.000000917 0.000000229 17 6 -0.000001278 0.000001337 0.000000578 18 6 -0.000000746 0.000001374 0.000000817 19 6 -0.000000182 0.000000876 0.000000692 20 6 -0.000000183 0.000000499 0.000000313 21 6 -0.000000042 -0.000000118 -0.000000096 22 6 0.000000046 -0.000000124 -0.000000114 23 6 -0.000000033 -0.000000233 -0.000000196 24 6 0.000000609 -0.000000256 0.000000035 25 6 0.000001227 -0.000000323 0.000000244 26 6 0.000001230 -0.000000404 0.000000169 27 6 0.000001815 -0.000000468 0.000000355 28 6 0.000002400 -0.000000427 0.000000623 29 6 0.000002399 -0.000000339 0.000000699 30 6 0.000001811 -0.000000282 0.000000520 31 6 0.000003002 -0.000000486 0.000000826 32 1 -0.000001848 -0.000000082 -0.000000826 33 1 -0.000002107 -0.000000390 -0.000001183 34 1 -0.000001686 0.000000933 0.000000077 35 1 -0.000000774 0.000001749 0.000001112 36 1 0.000000413 -0.000000134 0.000000054 37 1 -0.000000173 -0.000000277 -0.000000296 38 1 0.000000778 -0.000000438 -0.000000046 39 1 0.000001804 -0.000000533 0.000000300 40 1 0.000002864 -0.000000315 0.000000917 41 1 0.000001818 -0.000000215 0.000000569 42 1 -0.000000237 -0.000000695 -0.000000668 43 1 -0.000000754 -0.000000884 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 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 0.000000010 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= -2.27D-11 DEPred=-3.54D-12 R= 6.42D+00 Trust test= 6.42D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.80788711D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 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2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 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2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 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0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.151960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359454 1.446856 3 9 0 3.021747 10.099791 4.842648 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858084 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051936 2.318910 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071495 6.440558 12.146425 27 6 0 0.704691 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737127 9.179103 12.527197 30 6 0 1.103359 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110463 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203472 5.376448 12.014777 39 1 0 0.550259 6.231386 14.212736 40 1 0 0.605498 10.239821 12.682316 41 1 0 1.261047 9.371721 10.461037 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554488 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496964 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844581 8.778128 7.119590 7.019218 39 H 6.725655 12.838024 10.434144 9.396029 9.285069 40 H 7.133311 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352122 5.932660 6.575013 6.575280 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869566 20 C 4.924740 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301571 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149176 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330603 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938904 9.972425 10.310323 9.714111 8.695073 27 C 10.161166 11.131921 11.379113 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272044 10.234266 9.428496 8.590214 30 C 8.145301 9.007752 9.037821 8.250183 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977719 10.079482 10.555297 10.047940 8.986059 39 H 11.037513 12.032352 12.339943 11.742599 10.769501 40 H 9.884104 10.591986 10.414464 9.544377 8.797487 41 H 7.484909 8.279046 8.195788 7.334324 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150071 12.173089 12.087974 10.959488 9.817796 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244377 43 H 7.790602 9.043847 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351168 8.837698 11.423240 39 H 2.664813 14.566902 11.687093 11.013790 13.134831 40 H 2.667191 13.153031 11.410754 10.281917 11.082039 41 H 4.584259 10.742753 8.974730 7.876858 8.962874 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449391 10.359976 8.868526 43 H 3.377195 6.095169 7.739816 9.860239 9.135334 41 42 43 41 H 0.000000 42 H 6.509008 0.000000 43 H 6.764790 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065281484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713220481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2140 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2432 2002. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000154 -0.000000365 2 9 -0.000001828 0.000001782 0.000000711 3 9 0.000000334 0.000000006 0.000000139 4 8 -0.000001234 0.000000061 -0.000000453 5 1 -0.000001335 0.000000420 -0.000000195 6 7 -0.000002268 -0.000000175 -0.000001083 7 7 -0.000001117 -0.000000334 -0.000000739 8 7 -0.000001263 -0.000000431 -0.000000884 9 7 0.000000631 -0.000000193 0.000000090 10 7 0.000003490 -0.000000533 0.000000985 11 6 -0.000001753 -0.000000197 -0.000000873 12 6 -0.000001866 -0.000000346 -0.000001046 13 6 -0.000000708 -0.000000560 -0.000000741 14 6 -0.000000676 -0.000000008 -0.000000324 15 6 -0.000000682 0.000000419 0.000000123 16 6 -0.000001244 0.000000928 0.000000257 17 6 -0.000001289 0.000001373 0.000000596 18 6 -0.000000754 0.000001357 0.000000816 19 6 -0.000000229 0.000000951 0.000000635 20 6 -0.000000200 0.000000443 0.000000311 21 6 -0.000000040 -0.000000107 -0.000000118 22 6 0.000000031 -0.000000161 -0.000000095 23 6 -0.000000017 -0.000000255 -0.000000227 24 6 0.000000621 -0.000000255 0.000000045 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001217 -0.000000412 0.000000162 27 6 0.000001795 -0.000000464 0.000000360 28 6 0.000002398 -0.000000431 0.000000637 29 6 0.000002415 -0.000000336 0.000000712 30 6 0.000001835 -0.000000286 0.000000506 31 6 0.000002997 -0.000000484 0.000000837 32 1 -0.000001849 -0.000000082 -0.000000823 33 1 -0.000002102 -0.000000395 -0.000001185 34 1 -0.000001689 0.000000936 0.000000075 35 1 -0.000000767 0.000001742 0.000001124 36 1 0.000000415 -0.000000137 0.000000061 37 1 -0.000000166 -0.000000277 -0.000000301 38 1 0.000000760 -0.000000438 -0.000000044 39 1 0.000001797 -0.000000535 0.000000297 40 1 0.000002871 -0.000000309 0.000000919 41 1 0.000001828 -0.000000213 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000672 43 1 -0.000000748 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000010 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= 9.09D-13 DEPred=-3.15D-12 R=-2.89D-01 Trust test=-2.89D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.74132502D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 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2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 -0.00004 -0.00004 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00003 -0.00003 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.041784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207801 7.359437 1.446864 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239444 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509258 4.837489 14 6 0 2.967655 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549335 8.051923 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345473 10.136876 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071459 6.440556 12.146416 27 6 0 0.704652 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737162 9.179107 12.527204 30 6 0 1.103396 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644223 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175289 9.935747 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203404 5.376443 12.014761 39 1 0 0.550191 6.231382 14.212718 40 1 0 0.605562 10.239827 12.682329 41 1 0 1.261112 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050561 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814863 8.398731 7.279534 7.192877 27 C 6.042411 11.987730 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868879 7.002110 6.969851 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375173 10.844547 8.778133 7.119590 7.019206 39 H 6.725655 12.837994 10.434147 9.396028 9.285059 40 H 7.133312 11.627291 8.204766 9.012854 8.976902 41 H 4.949786 9.352144 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436279 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599947 13.659967 18 C 5.447329 4.458820 4.869541 6.839210 13.634640 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924738 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461617 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204244 3.501431 30 C 10.757311 9.499548 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766840 13.099562 35 H 6.247489 5.347677 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523700 9.440566 4.061915 5.615964 39 H 13.413392 12.575773 11.583513 5.805088 3.479377 40 H 12.606743 11.149165 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219099 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355744 9.360291 8.528434 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446823 9.881646 8.164358 7.315458 8.345300 39 H 13.589735 12.147470 10.237262 9.412690 10.330594 40 H 12.350554 11.491283 9.156498 8.403660 8.920467 41 H 9.916860 9.034380 6.731681 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762836 6.632992 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825340 8.822352 9.066338 8.400007 7.389377 26 C 8.938890 9.972406 10.310305 9.714099 8.695066 27 C 10.161153 11.131903 11.379095 10.738952 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139047 8.772152 7.657689 38 H 8.977698 10.079455 10.555272 10.047924 8.986051 39 H 11.037496 12.032328 12.339919 11.742583 10.769493 40 H 9.884113 10.591999 10.414475 9.544383 8.797489 41 H 7.484923 8.279064 8.195805 7.334335 6.465830 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960864 11.502313 10.794607 9.422750 34 H 8.928007 10.205454 10.584654 9.764541 8.423524 35 H 11.150050 12.173067 12.087964 10.959492 9.817802 36 H 6.237207 7.306141 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542931 8.529023 7.244367 43 H 7.790619 9.043862 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998871 3.573113 0.000000 35 H 13.293211 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351184 8.837677 11.423208 39 H 2.664813 14.566908 11.687105 11.013772 13.134801 40 H 2.667191 13.153022 11.410748 10.281927 11.082052 41 H 4.584259 10.742744 8.974722 7.876872 8.962894 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449413 10.359992 8.868510 43 H 3.377195 6.095173 7.739845 9.860261 9.135318 41 42 43 41 H 0.000000 42 H 6.508987 0.000000 43 H 6.764768 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066156762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714095763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3237 1780. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000173 -0.000000393 2 9 -0.000001830 0.000001792 0.000000728 3 9 0.000000292 -0.000000017 0.000000110 4 8 -0.000001241 0.000000041 -0.000000476 5 1 -0.000001321 0.000000433 -0.000000193 6 7 -0.000002222 -0.000000200 -0.000001061 7 7 -0.000001154 -0.000000332 -0.000000743 8 7 -0.000001222 -0.000000446 -0.000000853 9 7 0.000000647 -0.000000205 0.000000112 10 7 0.000003485 -0.000000529 0.000001000 11 6 -0.000001751 -0.000000183 -0.000000871 12 6 -0.000001941 -0.000000341 -0.000001079 13 6 -0.000000673 -0.000000560 -0.000000746 14 6 -0.000000662 -0.000000073 -0.000000282 15 6 -0.000000709 0.000000533 0.000000082 16 6 -0.000001274 0.000000915 0.000000229 17 6 -0.000001281 0.000001333 0.000000578 18 6 -0.000000746 0.000001378 0.000000815 19 6 -0.000000178 0.000000876 0.000000699 20 6 -0.000000178 0.000000504 0.000000312 21 6 -0.000000042 -0.000000115 -0.000000096 22 6 0.000000046 -0.000000128 -0.000000115 23 6 -0.000000033 -0.000000231 -0.000000196 24 6 0.000000609 -0.000000257 0.000000037 25 6 0.000001227 -0.000000324 0.000000244 26 6 0.000001230 -0.000000403 0.000000168 27 6 0.000001814 -0.000000463 0.000000356 28 6 0.000002399 -0.000000426 0.000000624 29 6 0.000002398 -0.000000343 0.000000703 30 6 0.000001811 -0.000000282 0.000000522 31 6 0.000003005 -0.000000489 0.000000817 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002107 -0.000000390 -0.000001184 34 1 -0.000001686 0.000000931 0.000000077 35 1 -0.000000776 0.000001749 0.000001111 36 1 0.000000413 -0.000000134 0.000000055 37 1 -0.000000173 -0.000000278 -0.000000296 38 1 0.000000777 -0.000000438 -0.000000046 39 1 0.000001805 -0.000000533 0.000000300 40 1 0.000002864 -0.000000316 0.000000916 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000237 -0.000000695 -0.000000668 43 1 -0.000000754 -0.000000885 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000010 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= -9.55D-12 DEPred=-3.04D-12 R= 3.14D+00 Trust test= 3.14D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.71181524D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 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D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.965331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842648 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051936 2.318910 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071495 6.440558 12.146425 27 6 0 0.704690 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737128 9.179103 12.527197 30 6 0 1.103360 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203471 5.376448 12.014777 39 1 0 0.550258 6.231386 14.212735 40 1 0 0.605499 10.239821 12.682316 41 1 0 1.261047 9.371721 10.461037 42 1 0 4.739388 8.538932 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844581 8.778128 7.119590 7.019217 39 H 6.725655 12.838024 10.434144 9.396029 9.285069 40 H 7.133311 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352122 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330603 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938904 9.972424 10.310323 9.714111 8.695073 27 C 10.161166 11.131921 11.379113 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977719 10.079482 10.555297 10.047940 8.986059 39 H 11.037513 12.032352 12.339943 11.742598 10.769501 40 H 9.884104 10.591987 10.414464 9.544378 8.797487 41 H 7.484909 8.279046 8.195788 7.334324 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150071 12.173089 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837698 11.423239 39 H 2.664813 14.566902 11.687093 11.013790 13.134831 40 H 2.667191 13.153031 11.410754 10.281917 11.082039 41 H 4.584259 10.742753 8.974730 7.876858 8.962874 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449391 10.359976 8.868526 43 H 3.377195 6.095169 7.739817 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509008 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065301070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713240066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000030 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3171 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3163 1082. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000154 -0.000000365 2 9 -0.000001829 0.000001783 0.000000711 3 9 0.000000336 0.000000007 0.000000139 4 8 -0.000001233 0.000000062 -0.000000453 5 1 -0.000001336 0.000000420 -0.000000195 6 7 -0.000002268 -0.000000174 -0.000001085 7 7 -0.000001117 -0.000000338 -0.000000739 8 7 -0.000001261 -0.000000431 -0.000000881 9 7 0.000000631 -0.000000192 0.000000089 10 7 0.000003491 -0.000000534 0.000000983 11 6 -0.000001752 -0.000000196 -0.000000876 12 6 -0.000001867 -0.000000344 -0.000001044 13 6 -0.000000708 -0.000000561 -0.000000741 14 6 -0.000000676 -0.000000006 -0.000000326 15 6 -0.000000684 0.000000415 0.000000123 16 6 -0.000001244 0.000000931 0.000000256 17 6 -0.000001286 0.000001376 0.000000597 18 6 -0.000000754 0.000001354 0.000000817 19 6 -0.000000231 0.000000951 0.000000631 20 6 -0.000000204 0.000000442 0.000000312 21 6 -0.000000040 -0.000000107 -0.000000118 22 6 0.000000030 -0.000000162 -0.000000094 23 6 -0.000000017 -0.000000256 -0.000000227 24 6 0.000000621 -0.000000255 0.000000045 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001217 -0.000000413 0.000000162 27 6 0.000001795 -0.000000467 0.000000360 28 6 0.000002399 -0.000000432 0.000000636 29 6 0.000002416 -0.000000334 0.000000709 30 6 0.000001835 -0.000000286 0.000000505 31 6 0.000002995 -0.000000481 0.000000844 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000395 -0.000001184 34 1 -0.000001689 0.000000937 0.000000075 35 1 -0.000000767 0.000001741 0.000001125 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000166 -0.000000278 -0.000000301 38 1 0.000000760 -0.000000438 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002871 -0.000000309 0.000000919 41 1 0.000001828 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000704 -0.000000672 43 1 -0.000000748 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000010 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= 1.41D-11 DEPred=-2.97D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.61638180D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 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2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00003 -0.00003 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.846346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359438 1.446864 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778002 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050763 2.807210 13 6 0 4.458342 7.509258 4.837489 14 6 0 2.967655 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549335 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345473 10.136876 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071460 6.440556 12.146416 27 6 0 0.704653 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737162 9.179106 12.527204 30 6 0 1.103395 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644223 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175288 9.935747 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203406 5.376443 12.014761 39 1 0 0.550192 6.231382 14.212718 40 1 0 0.605560 10.239827 12.682329 41 1 0 1.261110 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050561 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814863 8.398731 7.279534 7.192877 27 C 6.042411 11.987730 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844548 8.778132 7.119590 7.019206 39 H 6.725655 12.837994 10.434147 9.396028 9.285060 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352144 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436279 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869541 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461617 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757311 9.499548 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247489 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523700 9.440566 4.061915 5.615964 39 H 13.413391 12.575772 11.583513 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219099 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355744 9.360291 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977190 10.962701 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446823 9.881646 8.164358 7.315458 8.345300 39 H 13.589735 12.147469 10.237262 9.412690 10.330594 40 H 12.350554 11.491283 9.156498 8.403660 8.920467 41 H 9.916861 9.034380 6.731682 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762836 6.632992 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825340 8.822352 9.066338 8.400008 7.389377 26 C 8.938890 9.972407 10.310305 9.714099 8.695067 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038726 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657689 38 H 8.977699 10.079456 10.555272 10.047924 8.986051 39 H 11.037496 12.032328 12.339920 11.742583 10.769493 40 H 9.884112 10.591998 10.414475 9.544383 8.797489 41 H 7.484922 8.279063 8.195805 7.334335 6.465830 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467323 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512444 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205454 10.584654 9.764541 8.423524 35 H 11.150050 12.173068 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529023 7.244368 43 H 7.790619 9.043861 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293211 5.619045 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351184 8.837677 11.423209 39 H 2.664813 14.566908 11.687105 11.013772 13.134802 40 H 2.667191 13.153022 11.410748 10.281927 11.082052 41 H 4.584259 10.742744 8.974722 7.876872 8.962893 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449412 10.359992 8.868510 43 H 3.377195 6.095173 7.739844 9.860261 9.135318 41 42 43 41 H 0.000000 42 H 6.508987 0.000000 43 H 6.764769 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066107576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714046578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000030 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2484. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2051 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2484. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2857 2714. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000172 -0.000000394 2 9 -0.000001830 0.000001792 0.000000727 3 9 0.000000292 -0.000000018 0.000000110 4 8 -0.000001241 0.000000040 -0.000000476 5 1 -0.000001321 0.000000433 -0.000000193 6 7 -0.000002223 -0.000000201 -0.000001061 7 7 -0.000001154 -0.000000330 -0.000000743 8 7 -0.000001222 -0.000000445 -0.000000856 9 7 0.000000647 -0.000000205 0.000000111 10 7 0.000003485 -0.000000529 0.000001001 11 6 -0.000001752 -0.000000183 -0.000000869 12 6 -0.000001940 -0.000000342 -0.000001079 13 6 -0.000000674 -0.000000560 -0.000000746 14 6 -0.000000662 -0.000000071 -0.000000282 15 6 -0.000000707 0.000000532 0.000000084 16 6 -0.000001274 0.000000914 0.000000230 17 6 -0.000001282 0.000001332 0.000000578 18 6 -0.000000747 0.000001379 0.000000815 19 6 -0.000000177 0.000000876 0.000000700 20 6 -0.000000176 0.000000504 0.000000310 21 6 -0.000000043 -0.000000114 -0.000000097 22 6 0.000000046 -0.000000129 -0.000000116 23 6 -0.000000032 -0.000000232 -0.000000196 24 6 0.000000608 -0.000000256 0.000000038 25 6 0.000001227 -0.000000324 0.000000244 26 6 0.000001229 -0.000000403 0.000000169 27 6 0.000001813 -0.000000459 0.000000356 28 6 0.000002399 -0.000000425 0.000000625 29 6 0.000002398 -0.000000345 0.000000706 30 6 0.000001811 -0.000000282 0.000000523 31 6 0.000003007 -0.000000491 0.000000811 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000390 -0.000001184 34 1 -0.000001687 0.000000931 0.000000078 35 1 -0.000000777 0.000001750 0.000001110 36 1 0.000000413 -0.000000134 0.000000055 37 1 -0.000000173 -0.000000278 -0.000000295 38 1 0.000000777 -0.000000439 -0.000000046 39 1 0.000001805 -0.000000533 0.000000299 40 1 0.000002864 -0.000000317 0.000000916 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000668 43 1 -0.000000754 -0.000000885 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000010 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= -2.86D-11 DEPred=-2.85D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.61052913D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.820719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051936 2.318910 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071495 6.440558 12.146425 27 6 0 0.704690 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737128 9.179103 12.527197 30 6 0 1.103360 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203471 5.376448 12.014777 39 1 0 0.550258 6.231386 14.212735 40 1 0 0.605500 10.239821 12.682316 41 1 0 1.261048 9.371721 10.461037 42 1 0 4.739388 8.538932 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844581 8.778128 7.119590 7.019217 39 H 6.725655 12.838024 10.434144 9.396028 9.285069 40 H 7.133311 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352122 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389380 26 C 8.938904 9.972424 10.310323 9.714111 8.695073 27 C 10.161166 11.131921 11.379113 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079482 10.555297 10.047940 8.986058 39 H 11.037513 12.032352 12.339943 11.742598 10.769501 40 H 9.884104 10.591987 10.414464 9.544378 8.797487 41 H 7.484909 8.279046 8.195789 7.334324 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150071 12.173089 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837698 11.423239 39 H 2.664813 14.566902 11.687093 11.013790 13.134831 40 H 2.667191 13.153031 11.410753 10.281917 11.082040 41 H 4.584259 10.742753 8.974730 7.876858 8.962874 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359976 8.868526 43 H 3.377195 6.095169 7.739817 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509008 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065315652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713254648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000030 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2499 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 905 562. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000155 -0.000000365 2 9 -0.000001829 0.000001783 0.000000712 3 9 0.000000337 0.000000007 0.000000138 4 8 -0.000001232 0.000000061 -0.000000453 5 1 -0.000001336 0.000000420 -0.000000195 6 7 -0.000002267 -0.000000173 -0.000001086 7 7 -0.000001118 -0.000000340 -0.000000739 8 7 -0.000001261 -0.000000431 -0.000000879 9 7 0.000000631 -0.000000192 0.000000089 10 7 0.000003491 -0.000000534 0.000000982 11 6 -0.000001752 -0.000000196 -0.000000878 12 6 -0.000001868 -0.000000343 -0.000001044 13 6 -0.000000708 -0.000000562 -0.000000741 14 6 -0.000000676 -0.000000005 -0.000000326 15 6 -0.000000685 0.000000415 0.000000123 16 6 -0.000001244 0.000000931 0.000000255 17 6 -0.000001285 0.000001377 0.000000597 18 6 -0.000000753 0.000001354 0.000000817 19 6 -0.000000231 0.000000950 0.000000631 20 6 -0.000000206 0.000000442 0.000000314 21 6 -0.000000040 -0.000000107 -0.000000118 22 6 0.000000030 -0.000000162 -0.000000093 23 6 -0.000000018 -0.000000256 -0.000000227 24 6 0.000000621 -0.000000254 0.000000045 25 6 0.000001224 -0.000000311 0.000000238 26 6 0.000001218 -0.000000413 0.000000162 27 6 0.000001796 -0.000000469 0.000000359 28 6 0.000002399 -0.000000432 0.000000635 29 6 0.000002416 -0.000000332 0.000000707 30 6 0.000001835 -0.000000287 0.000000504 31 6 0.000002994 -0.000000480 0.000000848 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002101 -0.000000395 -0.000001184 34 1 -0.000001689 0.000000937 0.000000075 35 1 -0.000000766 0.000001741 0.000001125 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000166 -0.000000278 -0.000000301 38 1 0.000000760 -0.000000438 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002871 -0.000000308 0.000000919 41 1 0.000001828 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000704 -0.000000672 43 1 -0.000000748 -0.000000894 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000010 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= 3.64D-11 DEPred=-2.82D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.52027287D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.717320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359438 1.446864 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050763 2.807210 13 6 0 4.458342 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071460 6.440556 12.146416 27 6 0 0.704654 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737161 9.179106 12.527204 30 6 0 1.103395 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175288 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203407 5.376443 12.014761 39 1 0 0.550193 6.231383 14.212719 40 1 0 0.605559 10.239827 12.682329 41 1 0 1.261109 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050561 6.842225 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814864 8.398731 7.279534 7.192877 27 C 6.042411 11.987731 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844549 8.778132 7.119590 7.019206 39 H 6.725655 12.837995 10.434147 9.396028 9.285060 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352143 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869541 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523700 9.440566 4.061915 5.615964 39 H 13.413391 12.575772 11.583513 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355743 9.360291 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977190 10.962701 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881646 8.164358 7.315458 8.345301 39 H 13.589735 12.147469 10.237262 9.412690 10.330594 40 H 12.350555 11.491283 9.156498 8.403660 8.920467 41 H 9.916861 9.034381 6.731682 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367838 6.278664 25 C 7.825340 8.822352 9.066338 8.400008 7.389377 26 C 8.938891 9.972407 10.310306 9.714099 8.695067 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657689 38 H 8.977699 10.079456 10.555273 10.047925 8.986051 39 H 11.037496 12.032329 12.339920 11.742583 10.769494 40 H 9.884112 10.591998 10.414475 9.544383 8.797489 41 H 7.484922 8.279063 8.195805 7.334335 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512444 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205454 10.584655 9.764541 8.423524 35 H 11.150050 12.173068 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529023 7.244368 43 H 7.790619 9.043861 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293211 5.619045 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351183 8.837678 11.423210 39 H 2.664813 14.566908 11.687104 11.013773 13.134803 40 H 2.667191 13.153022 11.410748 10.281927 11.082052 41 H 4.584259 10.742744 8.974723 7.876872 8.962893 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449412 10.359992 8.868511 43 H 3.377195 6.095173 7.739844 9.860260 9.135319 41 42 43 41 H 0.000000 42 H 6.508988 0.000000 43 H 6.764769 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066079478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714018480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000029 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3291 3178. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3290 1774. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000171 -0.000000394 2 9 -0.000001830 0.000001792 0.000000726 3 9 0.000000292 -0.000000017 0.000000112 4 8 -0.000001241 0.000000040 -0.000000476 5 1 -0.000001321 0.000000433 -0.000000193 6 7 -0.000002223 -0.000000202 -0.000001061 7 7 -0.000001154 -0.000000329 -0.000000742 8 7 -0.000001223 -0.000000445 -0.000000858 9 7 0.000000647 -0.000000204 0.000000110 10 7 0.000003485 -0.000000529 0.000001001 11 6 -0.000001752 -0.000000183 -0.000000867 12 6 -0.000001939 -0.000000343 -0.000001078 13 6 -0.000000675 -0.000000560 -0.000000746 14 6 -0.000000662 -0.000000069 -0.000000282 15 6 -0.000000707 0.000000530 0.000000085 16 6 -0.000001274 0.000000914 0.000000231 17 6 -0.000001282 0.000001332 0.000000579 18 6 -0.000000747 0.000001379 0.000000815 19 6 -0.000000177 0.000000877 0.000000700 20 6 -0.000000176 0.000000503 0.000000308 21 6 -0.000000043 -0.000000114 -0.000000097 22 6 0.000000046 -0.000000129 -0.000000116 23 6 -0.000000032 -0.000000232 -0.000000196 24 6 0.000000608 -0.000000256 0.000000039 25 6 0.000001227 -0.000000323 0.000000244 26 6 0.000001229 -0.000000403 0.000000169 27 6 0.000001813 -0.000000457 0.000000357 28 6 0.000002399 -0.000000425 0.000000626 29 6 0.000002398 -0.000000346 0.000000708 30 6 0.000001811 -0.000000281 0.000000523 31 6 0.000003007 -0.000000493 0.000000809 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000390 -0.000001184 34 1 -0.000001687 0.000000931 0.000000078 35 1 -0.000000777 0.000001749 0.000001110 36 1 0.000000413 -0.000000134 0.000000055 37 1 -0.000000173 -0.000000279 -0.000000295 38 1 0.000000777 -0.000000439 -0.000000046 39 1 0.000001805 -0.000000533 0.000000299 40 1 0.000002864 -0.000000317 0.000000916 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000668 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 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= -9.09D-12 DEPred=-2.72D-12 R= 3.35D+00 Trust test= 3.35D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.49059179D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.681193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051936 2.318910 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071495 6.440558 12.146425 27 6 0 0.704690 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737128 9.179103 12.527197 30 6 0 1.103360 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203470 5.376448 12.014777 39 1 0 0.550257 6.231386 14.212735 40 1 0 0.605500 10.239821 12.682316 41 1 0 1.261048 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019217 39 H 6.725655 12.838024 10.434144 9.396028 9.285069 40 H 7.133312 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352122 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389380 26 C 8.938903 9.972424 10.310323 9.714111 8.695073 27 C 10.161166 11.131920 11.379113 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079482 10.555297 10.047940 8.986058 39 H 11.037513 12.032352 12.339943 11.742598 10.769501 40 H 9.884104 10.591987 10.414464 9.544378 8.797487 41 H 7.484909 8.279046 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929509 35 H 6.001625 7.057910 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150071 12.173089 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423239 39 H 2.664813 14.566902 11.687093 11.013790 13.134831 40 H 2.667191 13.153031 11.410753 10.281917 11.082040 41 H 4.584259 10.742753 8.974730 7.876858 8.962874 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359976 8.868526 43 H 3.377195 6.095169 7.739817 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065329204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713268200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000155 -0.000000365 2 9 -0.000001829 0.000001783 0.000000712 3 9 0.000000337 0.000000007 0.000000137 4 8 -0.000001232 0.000000061 -0.000000453 5 1 -0.000001335 0.000000420 -0.000000195 6 7 -0.000002266 -0.000000173 -0.000001086 7 7 -0.000001118 -0.000000341 -0.000000739 8 7 -0.000001260 -0.000000431 -0.000000877 9 7 0.000000631 -0.000000192 0.000000089 10 7 0.000003491 -0.000000534 0.000000982 11 6 -0.000001752 -0.000000195 -0.000000879 12 6 -0.000001869 -0.000000343 -0.000001044 13 6 -0.000000707 -0.000000562 -0.000000741 14 6 -0.000000676 -0.000000005 -0.000000325 15 6 -0.000000685 0.000000417 0.000000122 16 6 -0.000001244 0.000000931 0.000000254 17 6 -0.000001285 0.000001377 0.000000597 18 6 -0.000000753 0.000001354 0.000000817 19 6 -0.000000231 0.000000949 0.000000631 20 6 -0.000000207 0.000000443 0.000000314 21 6 -0.000000040 -0.000000107 -0.000000118 22 6 0.000000030 -0.000000162 -0.000000093 23 6 -0.000000018 -0.000000256 -0.000000226 24 6 0.000000621 -0.000000254 0.000000045 25 6 0.000001224 -0.000000311 0.000000238 26 6 0.000001218 -0.000000413 0.000000162 27 6 0.000001796 -0.000000471 0.000000359 28 6 0.000002399 -0.000000432 0.000000635 29 6 0.000002416 -0.000000332 0.000000706 30 6 0.000001835 -0.000000287 0.000000504 31 6 0.000002993 -0.000000479 0.000000849 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000395 -0.000001184 34 1 -0.000001689 0.000000937 0.000000074 35 1 -0.000000767 0.000001741 0.000001125 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000166 -0.000000278 -0.000000301 38 1 0.000000760 -0.000000438 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002871 -0.000000308 0.000000919 41 1 0.000001828 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000704 -0.000000671 43 1 -0.000000748 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000010 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= -7.28D-12 DEPred=-2.68D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.40989418D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.590660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359438 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071461 6.440556 12.146416 27 6 0 0.704655 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737161 9.179106 12.527204 30 6 0 1.103394 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175288 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203408 5.376443 12.014761 39 1 0 0.550194 6.231383 14.212719 40 1 0 0.605558 10.239827 12.682329 41 1 0 1.261108 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814864 8.398730 7.279534 7.192878 27 C 6.042411 11.987731 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844549 8.778132 7.119590 7.019206 39 H 6.725655 12.837996 10.434146 9.396028 9.285060 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352143 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869541 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523699 9.440566 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977190 10.962701 8.704441 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881646 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156498 8.403661 8.920467 41 H 9.916861 9.034381 6.731682 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367838 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972407 10.310306 9.714100 8.695067 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079457 10.555273 10.047925 8.986051 39 H 11.037497 12.032329 12.339920 11.742583 10.769494 40 H 9.884112 10.591998 10.414474 9.544383 8.797489 41 H 7.484922 8.279063 8.195804 7.334334 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512445 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205454 10.584655 9.764541 8.423524 35 H 11.150051 12.173069 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529024 7.244368 43 H 7.790618 9.043861 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456757 9.351183 8.837678 11.423210 39 H 2.664813 14.566908 11.687104 11.013773 13.134803 40 H 2.667191 13.153022 11.410748 10.281927 11.082052 41 H 4.584259 10.742744 8.974723 7.876872 8.962893 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449411 10.359991 8.868511 43 H 3.377195 6.095172 7.739843 9.860260 9.135319 41 42 43 41 H 0.000000 42 H 6.508988 0.000000 43 H 6.764769 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066061905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714000907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2598 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000171 -0.000000394 2 9 -0.000001830 0.000001792 0.000000726 3 9 0.000000293 -0.000000017 0.000000113 4 8 -0.000001241 0.000000040 -0.000000476 5 1 -0.000001321 0.000000433 -0.000000193 6 7 -0.000002224 -0.000000202 -0.000001061 7 7 -0.000001154 -0.000000329 -0.000000742 8 7 -0.000001223 -0.000000445 -0.000000859 9 7 0.000000647 -0.000000204 0.000000109 10 7 0.000003485 -0.000000529 0.000001001 11 6 -0.000001752 -0.000000183 -0.000000866 12 6 -0.000001938 -0.000000343 -0.000001078 13 6 -0.000000676 -0.000000560 -0.000000746 14 6 -0.000000662 -0.000000068 -0.000000283 15 6 -0.000000706 0.000000527 0.000000085 16 6 -0.000001273 0.000000915 0.000000231 17 6 -0.000001282 0.000001332 0.000000579 18 6 -0.000000747 0.000001379 0.000000815 19 6 -0.000000179 0.000000879 0.000000699 20 6 -0.000000176 0.000000502 0.000000307 21 6 -0.000000043 -0.000000114 -0.000000098 22 6 0.000000046 -0.000000129 -0.000000116 23 6 -0.000000032 -0.000000233 -0.000000197 24 6 0.000000608 -0.000000256 0.000000039 25 6 0.000001227 -0.000000323 0.000000244 26 6 0.000001229 -0.000000403 0.000000170 27 6 0.000001812 -0.000000456 0.000000357 28 6 0.000002399 -0.000000425 0.000000626 29 6 0.000002398 -0.000000347 0.000000709 30 6 0.000001812 -0.000000281 0.000000523 31 6 0.000003008 -0.000000493 0.000000808 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000390 -0.000001184 34 1 -0.000001687 0.000000931 0.000000078 35 1 -0.000000776 0.000001749 0.000001110 36 1 0.000000413 -0.000000134 0.000000055 37 1 -0.000000173 -0.000000279 -0.000000295 38 1 0.000000777 -0.000000439 -0.000000046 39 1 0.000001805 -0.000000533 0.000000299 40 1 0.000002865 -0.000000317 0.000000916 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 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= 1.18D-11 DEPred=-2.59D-12 R=-4.56D+00 Trust test=-4.56D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.35959488D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.538231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071494 6.440558 12.146425 27 6 0 0.704690 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737128 9.179103 12.527197 30 6 0 1.103361 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203470 5.376448 12.014776 39 1 0 0.550257 6.231386 14.212735 40 1 0 0.605501 10.239821 12.682316 41 1 0 1.261049 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019217 39 H 6.725655 12.838023 10.434144 9.396028 9.285068 40 H 7.133312 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881633 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350563 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714111 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079481 10.555297 10.047940 8.986058 39 H 11.037513 12.032352 12.339943 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279046 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563970 7.929509 35 H 6.001624 7.057910 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150071 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431402 9.542930 8.529032 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423239 39 H 2.664813 14.566902 11.687093 11.013790 13.134830 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962874 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359976 8.868526 43 H 3.377195 6.095169 7.739817 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065342382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713281378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3373 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3103. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000155 -0.000000365 2 9 -0.000001829 0.000001783 0.000000712 3 9 0.000000336 0.000000007 0.000000137 4 8 -0.000001232 0.000000061 -0.000000454 5 1 -0.000001335 0.000000420 -0.000000194 6 7 -0.000002266 -0.000000173 -0.000001086 7 7 -0.000001119 -0.000000342 -0.000000739 8 7 -0.000001259 -0.000000431 -0.000000876 9 7 0.000000632 -0.000000193 0.000000090 10 7 0.000003491 -0.000000534 0.000000982 11 6 -0.000001752 -0.000000195 -0.000000879 12 6 -0.000001870 -0.000000342 -0.000001044 13 6 -0.000000707 -0.000000562 -0.000000741 14 6 -0.000000675 -0.000000006 -0.000000325 15 6 -0.000000686 0.000000419 0.000000122 16 6 -0.000001245 0.000000931 0.000000254 17 6 -0.000001285 0.000001377 0.000000596 18 6 -0.000000752 0.000001354 0.000000817 19 6 -0.000000230 0.000000948 0.000000632 20 6 -0.000000207 0.000000444 0.000000315 21 6 -0.000000040 -0.000000107 -0.000000118 22 6 0.000000030 -0.000000161 -0.000000093 23 6 -0.000000018 -0.000000255 -0.000000226 24 6 0.000000621 -0.000000254 0.000000045 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001218 -0.000000413 0.000000162 27 6 0.000001797 -0.000000471 0.000000359 28 6 0.000002399 -0.000000432 0.000000635 29 6 0.000002416 -0.000000331 0.000000705 30 6 0.000001835 -0.000000287 0.000000504 31 6 0.000002993 -0.000000479 0.000000850 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000395 -0.000001184 34 1 -0.000001689 0.000000937 0.000000074 35 1 -0.000000767 0.000001741 0.000001125 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000166 -0.000000277 -0.000000301 38 1 0.000000761 -0.000000438 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002871 -0.000000308 0.000000919 41 1 0.000001828 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000704 -0.000000671 43 1 -0.000000748 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 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= -3.64D-12 DEPred=-2.54D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.28743692D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-2.457003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359438 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071461 6.440556 12.146416 27 6 0 0.704655 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737160 9.179106 12.527204 30 6 0 1.103393 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175287 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203409 5.376443 12.014762 39 1 0 0.550196 6.231383 14.212719 40 1 0 0.605557 10.239827 12.682328 41 1 0 1.261107 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814864 8.398730 7.279534 7.192878 27 C 6.042411 11.987731 9.412370 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844550 8.778132 7.119590 7.019207 39 H 6.725655 12.837996 10.434146 9.396028 9.285060 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352143 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869541 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149165 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156498 8.403661 8.920467 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367838 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972408 10.310306 9.714100 8.695067 27 C 10.161154 11.131904 11.379097 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079457 10.555273 10.047925 8.986051 39 H 11.037497 12.032330 12.339921 11.742584 10.769494 40 H 9.884112 10.591998 10.414474 9.544383 8.797489 41 H 7.484922 8.279063 8.195804 7.334334 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512445 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205455 10.584655 9.764541 8.423524 35 H 11.150051 12.173069 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529024 7.244368 43 H 7.790618 9.043861 9.407603 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456757 9.351183 8.837678 11.423211 39 H 2.664813 14.566908 11.687104 11.013773 13.134804 40 H 2.667191 13.153023 11.410748 10.281926 11.082052 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449411 10.359991 8.868511 43 H 3.377195 6.095172 7.739843 9.860260 9.135319 41 42 43 41 H 0.000000 42 H 6.508988 0.000000 43 H 6.764770 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066049351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713988353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2983 2898. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000171 -0.000000394 2 9 -0.000001830 0.000001792 0.000000726 3 9 0.000000294 -0.000000016 0.000000114 4 8 -0.000001241 0.000000040 -0.000000476 5 1 -0.000001321 0.000000432 -0.000000193 6 7 -0.000002224 -0.000000202 -0.000001061 7 7 -0.000001153 -0.000000329 -0.000000742 8 7 -0.000001223 -0.000000444 -0.000000859 9 7 0.000000647 -0.000000204 0.000000108 10 7 0.000003485 -0.000000529 0.000001000 11 6 -0.000001752 -0.000000183 -0.000000866 12 6 -0.000001937 -0.000000343 -0.000001078 13 6 -0.000000676 -0.000000560 -0.000000746 14 6 -0.000000663 -0.000000066 -0.000000283 15 6 -0.000000706 0.000000525 0.000000086 16 6 -0.000001273 0.000000915 0.000000232 17 6 -0.000001282 0.000001333 0.000000580 18 6 -0.000000747 0.000001378 0.000000815 19 6 -0.000000180 0.000000879 0.000000698 20 6 -0.000000176 0.000000501 0.000000306 21 6 -0.000000043 -0.000000114 -0.000000098 22 6 0.000000046 -0.000000130 -0.000000116 23 6 -0.000000032 -0.000000233 -0.000000197 24 6 0.000000608 -0.000000256 0.000000039 25 6 0.000001227 -0.000000323 0.000000245 26 6 0.000001229 -0.000000403 0.000000170 27 6 0.000001812 -0.000000455 0.000000357 28 6 0.000002399 -0.000000425 0.000000626 29 6 0.000002398 -0.000000347 0.000000710 30 6 0.000001812 -0.000000281 0.000000523 31 6 0.000003008 -0.000000493 0.000000808 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000931 0.000000078 35 1 -0.000000776 0.000001749 0.000001111 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000173 -0.000000279 -0.000000295 38 1 0.000000777 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000317 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 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= -9.55D-12 DEPred=-2.46D-12 R= 3.89D+00 Trust test= 3.89D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.22659650D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-2.394636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707144 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239436 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526660 9.444746 2.298545 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071494 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737129 9.179103 12.527197 30 6 0 1.103361 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203469 5.376448 12.014776 39 1 0 0.550256 6.231386 14.212735 40 1 0 0.605501 10.239821 12.682316 41 1 0 1.261049 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814884 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019217 39 H 6.725655 12.838023 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204771 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413384 12.575763 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881633 8.164340 7.315455 8.345309 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350563 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714111 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079481 10.555296 10.047940 8.986058 39 H 11.037513 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563970 7.929509 35 H 6.001624 7.057910 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205466 10.584659 9.764537 8.423519 35 H 11.150071 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431402 9.542930 8.529031 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423238 39 H 2.664813 14.566902 11.687093 11.013789 13.134830 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359977 8.868526 43 H 3.377195 6.095169 7.739818 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065355151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713294147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2828 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2666 2483. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000156 -0.000000366 2 9 -0.000001829 0.000001783 0.000000712 3 9 0.000000336 0.000000006 0.000000136 4 8 -0.000001232 0.000000060 -0.000000454 5 1 -0.000001335 0.000000420 -0.000000194 6 7 -0.000002265 -0.000000173 -0.000001086 7 7 -0.000001119 -0.000000342 -0.000000740 8 7 -0.000001259 -0.000000431 -0.000000876 9 7 0.000000632 -0.000000193 0.000000090 10 7 0.000003491 -0.000000534 0.000000983 11 6 -0.000001752 -0.000000195 -0.000000879 12 6 -0.000001871 -0.000000342 -0.000001045 13 6 -0.000000706 -0.000000562 -0.000000741 14 6 -0.000000675 -0.000000007 -0.000000324 15 6 -0.000000686 0.000000421 0.000000121 16 6 -0.000001245 0.000000931 0.000000254 17 6 -0.000001285 0.000001376 0.000000596 18 6 -0.000000752 0.000001355 0.000000817 19 6 -0.000000229 0.000000947 0.000000633 20 6 -0.000000207 0.000000444 0.000000315 21 6 -0.000000040 -0.000000107 -0.000000117 22 6 0.000000030 -0.000000161 -0.000000093 23 6 -0.000000018 -0.000000255 -0.000000225 24 6 0.000000621 -0.000000254 0.000000045 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001218 -0.000000413 0.000000162 27 6 0.000001797 -0.000000471 0.000000359 28 6 0.000002399 -0.000000432 0.000000634 29 6 0.000002415 -0.000000331 0.000000705 30 6 0.000001835 -0.000000287 0.000000504 31 6 0.000002993 -0.000000479 0.000000850 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000395 -0.000001184 34 1 -0.000001689 0.000000937 0.000000074 35 1 -0.000000767 0.000001742 0.000001125 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000166 -0.000000277 -0.000000301 38 1 0.000000761 -0.000000438 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002870 -0.000000308 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000748 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 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= -9.09D-13 DEPred=-2.39D-12 R= 3.80D-01 Trust test= 3.80D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.16123068D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.320441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071462 6.440556 12.146417 27 6 0 0.704656 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737160 9.179106 12.527204 30 6 0 1.103393 8.694036 11.286658 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266221 3.222203 35 1 0 -0.175287 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203410 5.376443 12.014762 39 1 0 0.550196 6.231383 14.212719 40 1 0 0.605556 10.239827 12.682328 41 1 0 1.261106 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412370 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844550 8.778132 7.119590 7.019207 39 H 6.725655 12.837996 10.434146 9.396028 9.285060 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869541 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149165 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156499 8.403661 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972408 10.310306 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738953 9.776887 28 C 10.400108 11.269746 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079458 10.555274 10.047925 8.986051 39 H 11.037497 12.032330 12.339921 11.742584 10.769494 40 H 9.884112 10.591998 10.414474 9.544383 8.797489 41 H 7.484922 8.279062 8.195804 7.334334 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512445 33 H 9.611150 10.960864 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423524 35 H 11.150051 12.173069 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529024 7.244368 43 H 7.790618 9.043860 9.407603 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456757 9.351183 8.837679 11.423211 39 H 2.664813 14.566908 11.687104 11.013774 13.134804 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449411 10.359991 8.868511 43 H 3.377195 6.095172 7.739842 9.860259 9.135319 41 42 43 41 H 0.000000 42 H 6.508988 0.000000 43 H 6.764770 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066039271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713978273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000027 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2647 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000170 -0.000000394 2 9 -0.000001830 0.000001792 0.000000726 3 9 0.000000294 -0.000000016 0.000000114 4 8 -0.000001241 0.000000041 -0.000000476 5 1 -0.000001322 0.000000432 -0.000000193 6 7 -0.000002225 -0.000000201 -0.000001061 7 7 -0.000001153 -0.000000329 -0.000000742 8 7 -0.000001224 -0.000000444 -0.000000860 9 7 0.000000647 -0.000000203 0.000000107 10 7 0.000003485 -0.000000529 0.000001000 11 6 -0.000001752 -0.000000183 -0.000000866 12 6 -0.000001937 -0.000000343 -0.000001077 13 6 -0.000000676 -0.000000560 -0.000000746 14 6 -0.000000663 -0.000000065 -0.000000284 15 6 -0.000000706 0.000000524 0.000000086 16 6 -0.000001272 0.000000915 0.000000232 17 6 -0.000001282 0.000001334 0.000000580 18 6 -0.000000747 0.000001378 0.000000816 19 6 -0.000000180 0.000000879 0.000000697 20 6 -0.000000177 0.000000500 0.000000306 21 6 -0.000000043 -0.000000114 -0.000000099 22 6 0.000000045 -0.000000130 -0.000000115 23 6 -0.000000032 -0.000000234 -0.000000197 24 6 0.000000609 -0.000000256 0.000000039 25 6 0.000001227 -0.000000323 0.000000245 26 6 0.000001228 -0.000000403 0.000000170 27 6 0.000001812 -0.000000455 0.000000357 28 6 0.000002399 -0.000000425 0.000000626 29 6 0.000002398 -0.000000347 0.000000710 30 6 0.000001812 -0.000000281 0.000000523 31 6 0.000003007 -0.000000493 0.000000808 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000931 0.000000078 35 1 -0.000000776 0.000001749 0.000001111 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000295 38 1 0.000000776 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000317 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000009 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= -5.46D-12 DEPred=-2.32D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.09701497D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.254333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833356 5.707144 5.031705 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071493 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737129 9.179103 12.527197 30 6 0 1.103361 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175273 9.935762 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203468 5.376448 12.014776 39 1 0 0.550255 6.231386 14.212735 40 1 0 0.605502 10.239821 12.682316 41 1 0 1.261050 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814884 8.398728 7.279534 7.192884 27 C 6.042411 11.987750 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844579 8.778128 7.119590 7.019217 39 H 6.725655 12.838023 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440551 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446813 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147459 10.237249 9.412688 10.330602 40 H 12.350562 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731696 5.930817 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258665 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714110 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079481 10.555296 10.047940 8.986058 39 H 11.037512 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563970 7.929509 35 H 6.001624 7.057910 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205466 10.584659 9.764537 8.423519 35 H 11.150070 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423238 39 H 2.664813 14.566902 11.687093 11.013789 13.134830 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359977 8.868525 43 H 3.377195 6.095170 7.739818 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764788 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065367383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713306379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1882 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2248 2128. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000156 -0.000000366 2 9 -0.000001830 0.000001783 0.000000713 3 9 0.000000335 0.000000006 0.000000136 4 8 -0.000001232 0.000000060 -0.000000454 5 1 -0.000001335 0.000000421 -0.000000194 6 7 -0.000002265 -0.000000174 -0.000001085 7 7 -0.000001120 -0.000000342 -0.000000740 8 7 -0.000001258 -0.000000432 -0.000000876 9 7 0.000000632 -0.000000193 0.000000091 10 7 0.000003491 -0.000000534 0.000000983 11 6 -0.000001752 -0.000000194 -0.000000879 12 6 -0.000001872 -0.000000342 -0.000001045 13 6 -0.000000706 -0.000000562 -0.000000742 14 6 -0.000000675 -0.000000008 -0.000000323 15 6 -0.000000686 0.000000422 0.000000121 16 6 -0.000001246 0.000000930 0.000000253 17 6 -0.000001285 0.000001375 0.000000596 18 6 -0.000000752 0.000001355 0.000000816 19 6 -0.000000228 0.000000946 0.000000634 20 6 -0.000000207 0.000000445 0.000000315 21 6 -0.000000041 -0.000000107 -0.000000117 22 6 0.000000031 -0.000000160 -0.000000093 23 6 -0.000000018 -0.000000255 -0.000000225 24 6 0.000000620 -0.000000254 0.000000045 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001218 -0.000000413 0.000000162 27 6 0.000001797 -0.000000471 0.000000359 28 6 0.000002399 -0.000000432 0.000000634 29 6 0.000002415 -0.000000332 0.000000705 30 6 0.000001834 -0.000000287 0.000000504 31 6 0.000002993 -0.000000479 0.000000849 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000395 -0.000001184 34 1 -0.000001689 0.000000937 0.000000074 35 1 -0.000000767 0.000001742 0.000001125 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000167 -0.000000277 -0.000000301 38 1 0.000000761 -0.000000438 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002870 -0.000000308 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000009 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= -5.46D-12 DEPred=-2.25D-12 R= 2.42D+00 Trust test= 2.42D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.03700002D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.185624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207801 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071462 6.440556 12.146417 27 6 0 0.704656 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737159 9.179106 12.527203 30 6 0 1.103392 8.694036 11.286658 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175287 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203411 5.376443 12.014762 39 1 0 0.550197 6.231383 14.212720 40 1 0 0.605556 10.239826 12.682328 41 1 0 1.261105 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075187 38 H 4.375172 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285060 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036587 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156499 8.403661 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776887 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079458 10.555274 10.047926 8.986051 39 H 11.037497 12.032330 12.339921 11.742584 10.769494 40 H 9.884112 10.591998 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195804 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856631 12.833642 11.512445 33 H 9.611150 10.960864 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423524 35 H 11.150052 12.173070 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431412 9.542931 8.529024 7.244368 43 H 7.790618 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423211 39 H 2.664813 14.566908 11.687104 11.013774 13.134804 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449411 10.359991 8.868512 43 H 3.377195 6.095172 7.739842 9.860259 9.135319 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764770 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066030334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713969336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3151 3031. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1992 755. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000170 -0.000000394 2 9 -0.000001830 0.000001792 0.000000726 3 9 0.000000295 -0.000000015 0.000000115 4 8 -0.000001241 0.000000041 -0.000000475 5 1 -0.000001322 0.000000432 -0.000000193 6 7 -0.000002226 -0.000000201 -0.000001062 7 7 -0.000001152 -0.000000329 -0.000000742 8 7 -0.000001224 -0.000000444 -0.000000860 9 7 0.000000647 -0.000000203 0.000000107 10 7 0.000003485 -0.000000529 0.000001000 11 6 -0.000001752 -0.000000184 -0.000000866 12 6 -0.000001936 -0.000000343 -0.000001077 13 6 -0.000000677 -0.000000560 -0.000000746 14 6 -0.000000663 -0.000000064 -0.000000285 15 6 -0.000000706 0.000000522 0.000000086 16 6 -0.000001272 0.000000916 0.000000232 17 6 -0.000001282 0.000001335 0.000000580 18 6 -0.000000747 0.000001378 0.000000816 19 6 -0.000000181 0.000000879 0.000000696 20 6 -0.000000177 0.000000499 0.000000306 21 6 -0.000000043 -0.000000114 -0.000000099 22 6 0.000000045 -0.000000131 -0.000000115 23 6 -0.000000031 -0.000000234 -0.000000198 24 6 0.000000609 -0.000000256 0.000000039 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001228 -0.000000404 0.000000170 27 6 0.000001811 -0.000000455 0.000000357 28 6 0.000002399 -0.000000425 0.000000626 29 6 0.000002398 -0.000000346 0.000000710 30 6 0.000001813 -0.000000281 0.000000523 31 6 0.000003007 -0.000000493 0.000000809 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000776 0.000001749 0.000001111 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000295 38 1 0.000000776 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000317 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 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= 2.09D-11 DEPred=-2.19D-12 R=-9.57D+00 Trust test=-9.57D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.97308081D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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 0.000018 0.000004 NO Predicted change in Energy=-2.119522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833356 5.707144 5.031705 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410663 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071493 6.440558 12.146425 27 6 0 0.704688 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737130 9.179103 12.527197 30 6 0 1.103362 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175273 9.935762 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203467 5.376448 12.014776 39 1 0 0.550254 6.231386 14.212734 40 1 0 0.605503 10.239821 12.682317 41 1 0 1.261051 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814884 8.398728 7.279534 7.192884 27 C 6.042411 11.987750 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844579 8.778128 7.119590 7.019217 39 H 6.725655 12.838022 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352124 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543078 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446813 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147459 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156509 8.403663 8.920463 41 H 9.916869 9.034389 6.731696 5.930817 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258665 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972423 10.310322 9.714110 8.695072 27 C 10.161165 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466016 9.139052 8.772155 7.657691 38 H 8.977717 10.079480 10.555296 10.047939 8.986058 39 H 11.037512 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195790 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205466 10.584659 9.764537 8.423519 35 H 11.150070 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244377 43 H 7.790603 9.043848 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837696 11.423238 39 H 2.664813 14.566902 11.687093 11.013789 13.134829 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449393 10.359977 8.868525 43 H 3.377195 6.095170 7.739818 9.860241 9.135332 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764788 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065379135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713318131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2129 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2429 2185. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000156 -0.000000366 2 9 -0.000001830 0.000001783 0.000000713 3 9 0.000000335 0.000000006 0.000000136 4 8 -0.000001232 0.000000060 -0.000000455 5 1 -0.000001334 0.000000421 -0.000000194 6 7 -0.000002264 -0.000000174 -0.000001085 7 7 -0.000001120 -0.000000342 -0.000000740 8 7 -0.000001258 -0.000000432 -0.000000875 9 7 0.000000632 -0.000000193 0.000000091 10 7 0.000003491 -0.000000534 0.000000983 11 6 -0.000001752 -0.000000194 -0.000000879 12 6 -0.000001873 -0.000000342 -0.000001046 13 6 -0.000000705 -0.000000562 -0.000000742 14 6 -0.000000675 -0.000000009 -0.000000323 15 6 -0.000000686 0.000000424 0.000000120 16 6 -0.000001246 0.000000930 0.000000253 17 6 -0.000001285 0.000001375 0.000000595 18 6 -0.000000752 0.000001355 0.000000816 19 6 -0.000000227 0.000000946 0.000000635 20 6 -0.000000206 0.000000445 0.000000315 21 6 -0.000000041 -0.000000108 -0.000000116 22 6 0.000000031 -0.000000160 -0.000000094 23 6 -0.000000019 -0.000000254 -0.000000225 24 6 0.000000620 -0.000000254 0.000000044 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001219 -0.000000413 0.000000162 27 6 0.000001797 -0.000000471 0.000000359 28 6 0.000002399 -0.000000432 0.000000634 29 6 0.000002415 -0.000000332 0.000000705 30 6 0.000001834 -0.000000287 0.000000504 31 6 0.000002993 -0.000000479 0.000000849 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000937 0.000000074 35 1 -0.000000767 0.000001742 0.000001124 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000167 -0.000000277 -0.000000301 38 1 0.000000761 -0.000000438 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002870 -0.000000308 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000009 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= 1.86D-11 DEPred=-2.12D-12 R=-8.80D+00 Trust test=-8.80D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.91754895D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-2.055205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440556 12.146417 27 6 0 0.704657 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737159 9.179106 12.527203 30 6 0 1.103392 8.694036 11.286658 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644221 5.110470 3.323692 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175287 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203412 5.376443 12.014762 39 1 0 0.550198 6.231383 14.212720 40 1 0 0.605555 10.239826 12.682328 41 1 0 1.261105 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285061 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164356 7.315458 8.345301 39 H 13.589735 12.147468 10.237260 9.412690 10.330595 40 H 12.350555 11.491283 9.156499 8.403661 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605930 8.200547 7.762837 6.632992 24 C 6.523799 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776888 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234268 9.428497 8.590214 30 C 8.145306 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079458 10.555275 10.047926 8.986051 39 H 11.037498 12.032331 12.339922 11.742584 10.769494 40 H 9.884112 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856631 12.833642 11.512445 33 H 9.611150 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423524 35 H 11.150052 12.173070 12.087966 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244368 43 H 7.790617 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739842 9.860259 9.135320 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066022208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713961209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1680 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2578 1763. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000170 -0.000000394 2 9 -0.000001830 0.000001791 0.000000726 3 9 0.000000296 -0.000000015 0.000000115 4 8 -0.000001241 0.000000041 -0.000000475 5 1 -0.000001322 0.000000432 -0.000000193 6 7 -0.000002226 -0.000000201 -0.000001062 7 7 -0.000001152 -0.000000329 -0.000000742 8 7 -0.000001225 -0.000000444 -0.000000860 9 7 0.000000646 -0.000000203 0.000000107 10 7 0.000003485 -0.000000529 0.000001000 11 6 -0.000001752 -0.000000184 -0.000000866 12 6 -0.000001935 -0.000000343 -0.000001076 13 6 -0.000000677 -0.000000560 -0.000000746 14 6 -0.000000663 -0.000000064 -0.000000285 15 6 -0.000000706 0.000000521 0.000000087 16 6 -0.000001272 0.000000916 0.000000233 17 6 -0.000001282 0.000001336 0.000000580 18 6 -0.000000747 0.000001379 0.000000816 19 6 -0.000000182 0.000000879 0.000000695 20 6 -0.000000178 0.000000499 0.000000305 21 6 -0.000000043 -0.000000114 -0.000000100 22 6 0.000000045 -0.000000131 -0.000000114 23 6 -0.000000031 -0.000000235 -0.000000198 24 6 0.000000609 -0.000000256 0.000000039 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001228 -0.000000404 0.000000170 27 6 0.000001811 -0.000000456 0.000000357 28 6 0.000002399 -0.000000426 0.000000626 29 6 0.000002399 -0.000000346 0.000000710 30 6 0.000001813 -0.000000281 0.000000522 31 6 0.000003007 -0.000000492 0.000000809 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000776 0.000001749 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000295 38 1 0.000000776 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000317 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000009 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= -4.32D-11 DEPred=-2.06D-12 R= 2.10D+01 Trust test= 2.10D+01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.85557419D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.990967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446856 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410663 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071492 6.440558 12.146425 27 6 0 0.704688 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737130 9.179103 12.527198 30 6 0 1.103362 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175273 9.935762 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985579 38 1 0 1.203466 5.376448 12.014776 39 1 0 0.550253 6.231386 14.212734 40 1 0 0.605504 10.239821 12.682317 41 1 0 1.261052 9.371722 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814884 8.398729 7.279534 7.192884 27 C 6.042411 11.987750 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844579 8.778128 7.119590 7.019217 39 H 6.725655 12.838022 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352124 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543078 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638971 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446813 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147460 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156509 8.403663 8.920464 41 H 9.916869 9.034388 6.731696 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258665 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972423 10.310322 9.714110 8.695072 27 C 10.161165 11.131919 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757840 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466016 9.139052 8.772155 7.657691 38 H 8.977717 10.079480 10.555295 10.047939 8.986058 39 H 11.037512 12.032350 12.339941 11.742597 10.769501 40 H 9.884105 10.591988 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195790 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205465 10.584659 9.764538 8.423519 35 H 11.150070 12.173087 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244377 43 H 7.790604 9.043848 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837696 11.423237 39 H 2.664813 14.566902 11.687093 11.013789 13.134829 40 H 2.667191 13.153030 11.410753 10.281918 11.082041 41 H 4.584259 10.742752 8.974729 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449393 10.359977 8.868525 43 H 3.377195 6.095170 7.739819 9.860241 9.135332 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764788 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065390347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713329343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000156 -0.000000366 2 9 -0.000001830 0.000001783 0.000000713 3 9 0.000000334 0.000000006 0.000000136 4 8 -0.000001233 0.000000059 -0.000000455 5 1 -0.000001334 0.000000421 -0.000000194 6 7 -0.000002263 -0.000000175 -0.000001085 7 7 -0.000001121 -0.000000341 -0.000000740 8 7 -0.000001257 -0.000000432 -0.000000875 9 7 0.000000632 -0.000000194 0.000000091 10 7 0.000003491 -0.000000534 0.000000983 11 6 -0.000001752 -0.000000194 -0.000000879 12 6 -0.000001873 -0.000000342 -0.000001046 13 6 -0.000000705 -0.000000562 -0.000000742 14 6 -0.000000675 -0.000000010 -0.000000322 15 6 -0.000000686 0.000000425 0.000000120 16 6 -0.000001246 0.000000930 0.000000253 17 6 -0.000001285 0.000001374 0.000000595 18 6 -0.000000753 0.000001354 0.000000816 19 6 -0.000000226 0.000000947 0.000000636 20 6 -0.000000206 0.000000446 0.000000315 21 6 -0.000000041 -0.000000108 -0.000000116 22 6 0.000000031 -0.000000159 -0.000000094 23 6 -0.000000019 -0.000000254 -0.000000224 24 6 0.000000620 -0.000000254 0.000000044 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001219 -0.000000412 0.000000162 27 6 0.000001797 -0.000000471 0.000000359 28 6 0.000002399 -0.000000432 0.000000634 29 6 0.000002415 -0.000000332 0.000000705 30 6 0.000001834 -0.000000287 0.000000504 31 6 0.000002994 -0.000000479 0.000000848 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000937 0.000000074 35 1 -0.000000768 0.000001742 0.000001124 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000167 -0.000000277 -0.000000301 38 1 0.000000762 -0.000000438 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000009 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= 6.37D-11 DEPred=-1.99D-12 R=-3.20D+01 Trust test=-3.20D+01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.80418683D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-1.930299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318914 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440556 12.146417 27 6 0 0.704657 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203413 5.376444 12.014763 39 1 0 0.550199 6.231383 14.212720 40 1 0 0.605554 10.239826 12.682328 41 1 0 1.261104 9.371726 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349663 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844552 8.778132 7.119590 7.019207 39 H 6.725655 12.837998 10.434146 9.396028 9.285061 40 H 7.133312 11.627289 8.204766 9.012854 8.976901 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523698 9.440564 4.061915 5.615964 39 H 13.413391 12.575771 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881645 8.164356 7.315458 8.345301 39 H 13.589735 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067880 5.468177 4.272723 23 C 6.412590 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379098 10.738954 9.776888 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234268 9.428497 8.590214 30 C 8.145306 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339922 11.742585 10.769494 40 H 9.884112 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423523 35 H 11.150052 12.173070 12.087966 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244369 43 H 7.790617 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739841 9.860258 9.135320 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066014604 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713953606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3425. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2543 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3425. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2432 2002. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000170 -0.000000393 2 9 -0.000001830 0.000001791 0.000000726 3 9 0.000000296 -0.000000015 0.000000115 4 8 -0.000001241 0.000000042 -0.000000475 5 1 -0.000001323 0.000000432 -0.000000193 6 7 -0.000002227 -0.000000200 -0.000001062 7 7 -0.000001151 -0.000000329 -0.000000742 8 7 -0.000001225 -0.000000443 -0.000000861 9 7 0.000000646 -0.000000202 0.000000107 10 7 0.000003485 -0.000000529 0.000000999 11 6 -0.000001752 -0.000000184 -0.000000867 12 6 -0.000001934 -0.000000343 -0.000001076 13 6 -0.000000678 -0.000000560 -0.000000746 14 6 -0.000000663 -0.000000063 -0.000000286 15 6 -0.000000706 0.000000520 0.000000087 16 6 -0.000001271 0.000000916 0.000000233 17 6 -0.000001282 0.000001337 0.000000581 18 6 -0.000000747 0.000001379 0.000000817 19 6 -0.000000183 0.000000879 0.000000694 20 6 -0.000000179 0.000000499 0.000000305 21 6 -0.000000042 -0.000000114 -0.000000100 22 6 0.000000045 -0.000000132 -0.000000114 23 6 -0.000000031 -0.000000235 -0.000000198 24 6 0.000000609 -0.000000256 0.000000040 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001228 -0.000000404 0.000000170 27 6 0.000001811 -0.000000456 0.000000357 28 6 0.000002399 -0.000000426 0.000000626 29 6 0.000002399 -0.000000346 0.000000710 30 6 0.000001813 -0.000000281 0.000000522 31 6 0.000003007 -0.000000492 0.000000810 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000295 38 1 0.000000776 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000009 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= -8.55D-11 DEPred=-1.93D-12 R= 4.43D+01 Trust test= 4.43D+01 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.74447836D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.868573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410663 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114419 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071492 6.440558 12.146425 27 6 0 0.704687 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737131 9.179103 12.527198 30 6 0 1.103363 8.694034 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175273 9.935762 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985579 38 1 0 1.203465 5.376448 12.014775 39 1 0 0.550252 6.231386 14.212734 40 1 0 0.605504 10.239821 12.682317 41 1 0 1.261053 9.371722 10.461039 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192883 27 C 6.042411 11.987750 9.412368 8.616456 8.521828 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844578 8.778128 7.119590 7.019216 39 H 6.725655 12.838022 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352124 5.932659 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461608 3.706818 4.818507 27 C 12.604959 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204246 3.501431 30 C 10.757315 9.499553 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606749 11.149175 10.543078 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147460 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156509 8.403663 8.920464 41 H 9.916869 9.034388 6.731696 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972423 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776893 28 C 10.400112 11.269753 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757840 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466016 9.139052 8.772155 7.657691 38 H 8.977717 10.079480 10.555295 10.047939 8.986058 39 H 11.037512 12.032350 12.339941 11.742597 10.769501 40 H 9.884105 10.591988 10.414465 9.544378 8.797487 41 H 7.484910 8.279048 8.195790 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189519 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205465 10.584659 9.764538 8.423519 35 H 11.150070 12.173087 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837696 11.423237 39 H 2.664813 14.566903 11.687094 11.013788 13.134828 40 H 2.667191 13.153030 11.410753 10.281918 11.082041 41 H 4.584259 10.742752 8.974729 7.876859 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449393 10.359977 8.868525 43 H 3.377195 6.095170 7.739819 9.860241 9.135332 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764787 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065401229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713340225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000024 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3385. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2340 1512. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000156 -0.000000366 2 9 -0.000001830 0.000001783 0.000000713 3 9 0.000000334 0.000000006 0.000000135 4 8 -0.000001233 0.000000059 -0.000000455 5 1 -0.000001334 0.000000421 -0.000000194 6 7 -0.000002263 -0.000000175 -0.000001084 7 7 -0.000001121 -0.000000341 -0.000000740 8 7 -0.000001257 -0.000000432 -0.000000875 9 7 0.000000633 -0.000000194 0.000000091 10 7 0.000003491 -0.000000534 0.000000984 11 6 -0.000001752 -0.000000194 -0.000000879 12 6 -0.000001874 -0.000000342 -0.000001046 13 6 -0.000000704 -0.000000562 -0.000000742 14 6 -0.000000675 -0.000000011 -0.000000321 15 6 -0.000000686 0.000000426 0.000000120 16 6 -0.000001247 0.000000930 0.000000252 17 6 -0.000001285 0.000001373 0.000000595 18 6 -0.000000753 0.000001354 0.000000815 19 6 -0.000000225 0.000000948 0.000000637 20 6 -0.000000205 0.000000445 0.000000315 21 6 -0.000000041 -0.000000108 -0.000000115 22 6 0.000000031 -0.000000158 -0.000000095 23 6 -0.000000019 -0.000000254 -0.000000224 24 6 0.000000620 -0.000000254 0.000000044 25 6 0.000001225 -0.000000312 0.000000238 26 6 0.000001219 -0.000000412 0.000000162 27 6 0.000001798 -0.000000471 0.000000359 28 6 0.000002399 -0.000000432 0.000000634 29 6 0.000002414 -0.000000332 0.000000705 30 6 0.000001833 -0.000000287 0.000000505 31 6 0.000002994 -0.000000480 0.000000848 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000937 0.000000075 35 1 -0.000000768 0.000001742 0.000001124 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000167 -0.000000277 -0.000000301 38 1 0.000000762 -0.000000438 -0.000000045 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000009 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= 5.64D-11 DEPred=-1.87D-12 R=-3.02D+01 Trust test=-3.02D+01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.69754058D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06184 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-1.810881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318914 18 6 0 0.526649 9.444736 2.298548 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497919 9.376052 24 6 0 1.659224 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071464 6.440556 12.146417 27 6 0 0.704658 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203413 5.376444 12.014763 39 1 0 0.550200 6.231383 14.212720 40 1 0 0.605553 10.239826 12.682327 41 1 0 1.261103 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050560 6.842224 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349663 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844552 8.778132 7.119590 7.019207 39 H 6.725655 12.837998 10.434146 9.396028 9.285061 40 H 7.133312 11.627289 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164356 7.315458 8.345302 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067880 5.468177 4.272723 23 C 6.412590 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310307 9.714101 8.695067 27 C 10.161155 11.131906 11.379098 10.738954 9.776888 28 C 10.400109 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339922 11.742585 10.769494 40 H 9.884112 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705438 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423523 35 H 11.150053 12.173070 12.087966 10.959492 9.817801 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244369 43 H 7.790617 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331702 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837680 11.423213 39 H 2.664813 14.566907 11.687103 11.013775 13.134806 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739841 9.860258 9.135320 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066007542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713946544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000024 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.29D-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 -0.000000600 -0.000000170 -0.000000393 2 9 -0.000001830 0.000001791 0.000000725 3 9 0.000000297 -0.000000015 0.000000115 4 8 -0.000001241 0.000000042 -0.000000474 5 1 -0.000001323 0.000000431 -0.000000193 6 7 -0.000002227 -0.000000200 -0.000001063 7 7 -0.000001151 -0.000000330 -0.000000742 8 7 -0.000001226 -0.000000443 -0.000000861 9 7 0.000000646 -0.000000202 0.000000106 10 7 0.000003485 -0.000000529 0.000000999 11 6 -0.000001752 -0.000000184 -0.000000867 12 6 -0.000001933 -0.000000343 -0.000001075 13 6 -0.000000678 -0.000000560 -0.000000746 14 6 -0.000000663 -0.000000062 -0.000000287 15 6 -0.000000706 0.000000519 0.000000088 16 6 -0.000001271 0.000000916 0.000000233 17 6 -0.000001282 0.000001337 0.000000581 18 6 -0.000000746 0.000001379 0.000000817 19 6 -0.000000184 0.000000878 0.000000693 20 6 -0.000000179 0.000000499 0.000000305 21 6 -0.000000042 -0.000000114 -0.000000101 22 6 0.000000044 -0.000000133 -0.000000113 23 6 -0.000000031 -0.000000235 -0.000000198 24 6 0.000000609 -0.000000257 0.000000040 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001228 -0.000000404 0.000000170 27 6 0.000001811 -0.000000456 0.000000357 28 6 0.000002399 -0.000000426 0.000000627 29 6 0.000002399 -0.000000346 0.000000709 30 6 0.000001814 -0.000000281 0.000000522 31 6 0.000003007 -0.000000492 0.000000811 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000295 38 1 0.000000775 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000235 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000008 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= -1.36D-11 DEPred=-1.81D-12 R= 7.53D+00 Trust test= 7.53D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.63975295D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.751723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549341 8.051934 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114419 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071491 6.440558 12.146424 27 6 0 0.704687 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737131 9.179103 12.527198 30 6 0 1.103363 8.694034 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266227 3.222198 35 1 0 -0.175273 9.935762 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203465 5.376448 12.014775 39 1 0 0.550252 6.231386 14.212734 40 1 0 0.605505 10.239821 12.682317 41 1 0 1.261054 9.371722 10.461039 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050556 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521828 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844578 8.778128 7.119590 7.019216 39 H 6.725655 12.838021 10.434144 9.396028 9.285068 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352124 5.932659 6.575013 6.575282 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604959 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757315 9.499553 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528433 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589728 12.147460 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731696 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972423 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776893 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139052 8.772155 7.657691 38 H 8.977717 10.079479 10.555295 10.047939 8.986058 39 H 11.037512 12.032350 12.339941 11.742597 10.769501 40 H 9.884105 10.591988 10.414465 9.544378 8.797487 41 H 7.484911 8.279048 8.195790 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205465 10.584659 9.764538 8.423519 35 H 11.150069 12.173087 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837696 11.423236 39 H 2.664813 14.566903 11.687094 11.013788 13.134828 40 H 2.667191 13.153030 11.410753 10.281918 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449393 10.359978 8.868525 43 H 3.377195 6.095170 7.739819 9.860242 9.135332 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764787 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065411762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713350759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 935 571. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000156 -0.000000366 2 9 -0.000001830 0.000001783 0.000000713 3 9 0.000000333 0.000000005 0.000000135 4 8 -0.000001233 0.000000059 -0.000000456 5 1 -0.000001333 0.000000421 -0.000000194 6 7 -0.000002262 -0.000000176 -0.000001084 7 7 -0.000001121 -0.000000341 -0.000000740 8 7 -0.000001256 -0.000000433 -0.000000875 9 7 0.000000633 -0.000000195 0.000000091 10 7 0.000003491 -0.000000534 0.000000984 11 6 -0.000001752 -0.000000194 -0.000000878 12 6 -0.000001875 -0.000000342 -0.000001047 13 6 -0.000000704 -0.000000562 -0.000000741 14 6 -0.000000675 -0.000000011 -0.000000320 15 6 -0.000000686 0.000000427 0.000000119 16 6 -0.000001247 0.000000930 0.000000252 17 6 -0.000001285 0.000001372 0.000000595 18 6 -0.000000754 0.000001353 0.000000814 19 6 -0.000000225 0.000000951 0.000000638 20 6 -0.000000204 0.000000444 0.000000315 21 6 -0.000000041 -0.000000108 -0.000000114 22 6 0.000000032 -0.000000157 -0.000000095 23 6 -0.000000019 -0.000000253 -0.000000224 24 6 0.000000620 -0.000000253 0.000000043 25 6 0.000001225 -0.000000313 0.000000238 26 6 0.000001219 -0.000000412 0.000000162 27 6 0.000001798 -0.000000470 0.000000359 28 6 0.000002399 -0.000000432 0.000000634 29 6 0.000002414 -0.000000332 0.000000705 30 6 0.000001833 -0.000000287 0.000000505 31 6 0.000002994 -0.000000480 0.000000847 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000937 0.000000075 35 1 -0.000000768 0.000001743 0.000001124 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000167 -0.000000277 -0.000000301 38 1 0.000000762 -0.000000437 -0.000000045 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000008 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= 1.91D-11 DEPred=-1.75D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.59902154D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00002 -0.00002 0.06184 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-1.696224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359440 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833365 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811942 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255833 17 6 0 0.549336 8.051925 2.318914 18 6 0 0.526649 9.444736 2.298548 19 6 0 1.345475 10.136878 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783848 5.497919 9.376052 24 6 0 1.659224 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071464 6.440556 12.146417 27 6 0 0.704658 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737157 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203414 5.376444 12.014763 39 1 0 0.550201 6.231383 14.212721 40 1 0 0.605552 10.239826 12.682327 41 1 0 1.261102 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050560 6.842224 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649217 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384747 6.577339 4.416873 4.349663 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844552 8.778132 7.119590 7.019207 39 H 6.725655 12.837998 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932656 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155660 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164356 7.315457 8.345302 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650865 6.067880 5.468177 4.272723 23 C 6.412591 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825340 8.822353 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310308 9.714101 8.695067 27 C 10.161155 11.131906 11.379098 10.738954 9.776888 28 C 10.400109 11.269747 11.346633 10.612502 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014333 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139048 8.772152 7.657689 38 H 8.977702 10.079459 10.555276 10.047926 8.986052 39 H 11.037498 12.032331 12.339923 11.742585 10.769494 40 H 9.884111 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279061 8.195803 7.334333 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205456 10.584655 9.764541 8.423523 35 H 11.150053 12.173071 12.087966 10.959492 9.817801 36 H 6.237206 7.306140 7.293621 6.204545 4.908582 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244369 43 H 7.790617 9.043859 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837680 11.423213 39 H 2.664813 14.566907 11.687103 11.013775 13.134806 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876870 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449409 10.359990 8.868512 43 H 3.377195 6.095172 7.739840 9.860258 9.135320 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066001484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713940485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2598 2468. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1220 920. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.27D-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 -0.000000600 -0.000000170 -0.000000394 2 9 -0.000001830 0.000001791 0.000000725 3 9 0.000000297 -0.000000015 0.000000115 4 8 -0.000001240 0.000000042 -0.000000474 5 1 -0.000001323 0.000000431 -0.000000193 6 7 -0.000002228 -0.000000199 -0.000001063 7 7 -0.000001150 -0.000000330 -0.000000742 8 7 -0.000001226 -0.000000443 -0.000000861 9 7 0.000000646 -0.000000201 0.000000106 10 7 0.000003485 -0.000000530 0.000000999 11 6 -0.000001752 -0.000000184 -0.000000867 12 6 -0.000001932 -0.000000343 -0.000001075 13 6 -0.000000679 -0.000000560 -0.000000746 14 6 -0.000000663 -0.000000061 -0.000000288 15 6 -0.000000706 0.000000518 0.000000088 16 6 -0.000001271 0.000000916 0.000000234 17 6 -0.000001282 0.000001339 0.000000581 18 6 -0.000000746 0.000001380 0.000000818 19 6 -0.000000185 0.000000875 0.000000692 20 6 -0.000000180 0.000000500 0.000000305 21 6 -0.000000042 -0.000000113 -0.000000102 22 6 0.000000044 -0.000000133 -0.000000113 23 6 -0.000000031 -0.000000236 -0.000000198 24 6 0.000000609 -0.000000257 0.000000041 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001227 -0.000000404 0.000000170 27 6 0.000001811 -0.000000456 0.000000357 28 6 0.000002399 -0.000000426 0.000000627 29 6 0.000002399 -0.000000346 0.000000709 30 6 0.000001814 -0.000000281 0.000000522 31 6 0.000003006 -0.000000492 0.000000811 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000295 38 1 0.000000775 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000235 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000887 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000008 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= -3.23D-11 DEPred=-1.70D-12 R= 1.90D+01 Trust test= 1.90D+01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.54179964D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.639015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549341 8.051934 2.318910 18 6 0 0.526659 9.444745 2.298545 19 6 0 1.345485 10.136883 3.167224 20 6 0 2.114419 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071491 6.440558 12.146424 27 6 0 0.704686 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737132 9.179103 12.527198 30 6 0 1.103364 8.694034 11.286652 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644212 5.110464 3.323694 34 1 0 1.264710 6.266227 3.222198 35 1 0 -0.175274 9.935761 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203464 5.376448 12.014775 39 1 0 0.550251 6.231386 14.212734 40 1 0 0.605506 10.239821 12.682317 41 1 0 1.261054 9.371722 10.461039 42 1 0 4.739388 8.538933 5.022766 43 1 0 5.050556 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521828 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844577 8.778128 7.119590 7.019216 39 H 6.725655 12.838021 10.434144 9.396028 9.285068 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932659 6.575013 6.575282 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604959 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757314 9.499553 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528433 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589729 12.147460 10.237250 9.412688 10.330602 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776892 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977716 10.079479 10.555294 10.047939 8.986058 39 H 11.037511 12.032349 12.339940 11.742597 10.769500 40 H 9.884105 10.591988 10.414466 9.544378 8.797487 41 H 7.484911 8.279048 8.195790 7.334326 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205465 10.584658 9.764538 8.423519 35 H 11.150069 12.173087 12.087973 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837695 11.423236 39 H 2.664813 14.566903 11.687094 11.013788 13.134828 40 H 2.667191 13.153030 11.410753 10.281918 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449394 10.359978 8.868524 43 H 3.377195 6.095170 7.739820 9.860242 9.135332 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764787 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065421937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713360934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2530 799. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3180 1135. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 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 -0.000000634 -0.000000115 -0.000000244 2 9 -0.000001840 0.000001760 0.000000687 3 9 0.000000390 0.000000079 0.000000200 4 8 -0.000001278 0.000000065 -0.000000453 5 1 -0.000001298 0.000000413 -0.000000204 6 7 -0.000002260 -0.000000188 -0.000001092 7 7 -0.000001118 -0.000000362 -0.000000718 8 7 -0.000001260 -0.000000439 -0.000000878 9 7 0.000000659 -0.000000351 0.000000014 10 7 0.000003487 -0.000000529 0.000000995 11 6 -0.000001753 -0.000000188 -0.000000888 12 6 -0.000001875 -0.000000321 -0.000001024 13 6 -0.000000697 -0.000000560 -0.000000729 14 6 -0.000000735 0.000000065 -0.000000175 15 6 -0.000000630 0.000000210 0.000000170 16 6 -0.000001211 0.000000995 0.000000266 17 6 -0.000001309 0.000001263 0.000000614 18 6 -0.000000939 0.000000984 0.000000627 19 6 -0.000000226 0.000001841 0.000000612 20 6 -0.000000087 0.000000029 0.000000450 21 6 -0.000000096 -0.000000182 0.000000004 22 6 0.000000059 -0.000000029 -0.000000142 23 6 0.000000012 -0.000000265 -0.000000339 24 6 0.000000644 -0.000000152 -0.000000074 25 6 0.000001225 -0.000000322 0.000000242 26 6 0.000001204 -0.000000425 0.000000197 27 6 0.000001775 -0.000000365 0.000000376 28 6 0.000002384 -0.000000419 0.000000687 29 6 0.000002408 -0.000000397 0.000000785 30 6 0.000001831 -0.000000250 0.000000525 31 6 0.000003044 -0.000000544 0.000000679 32 1 -0.000001850 -0.000000079 -0.000000833 33 1 -0.000002100 -0.000000390 -0.000001190 34 1 -0.000001692 0.000000956 0.000000074 35 1 -0.000000781 0.000001791 0.000001100 36 1 0.000000419 -0.000000230 0.000000044 37 1 -0.000000158 -0.000000239 -0.000000321 38 1 0.000000749 -0.000000431 -0.000000051 39 1 0.000001791 -0.000000530 0.000000268 40 1 0.000002889 -0.000000328 0.000000907 41 1 0.000001840 -0.000000225 0.000000580 42 1 -0.000000226 -0.000000725 -0.000000682 43 1 -0.000000758 -0.000000873 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000073 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= 3.41D-11 DEPred=-1.64D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.55335472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13513 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.06178 D81 0.07224 -0.00000 0.00000 -0.00008 -0.00008 0.07216 D82 -3.06854 -0.00000 0.00000 -0.00008 -0.00008 -3.06862 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.826585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234407 5.337687 7.762975 2 9 0 -0.207806 7.359413 1.446872 3 9 0 3.021724 10.099792 4.842642 4 8 0 2.778017 5.894571 5.090838 5 1 0 1.833382 5.707134 5.031709 6 7 0 4.858093 6.236929 1.509919 7 7 0 4.811934 8.239455 2.552730 8 7 0 4.709562 7.232506 3.448181 9 7 0 1.913369 7.710855 8.767356 10 7 0 -0.152264 9.184181 15.913780 11 6 0 4.902496 7.589935 1.410658 12 6 0 4.726656 6.050775 2.807209 13 6 0 4.458344 7.509269 4.837486 14 6 0 2.967659 7.287507 5.177277 15 6 0 2.070902 8.054727 4.158666 16 6 0 1.280507 7.344764 3.255839 17 6 0 0.549328 8.051905 2.318921 18 6 0 0.526630 9.444716 2.298554 19 6 0 1.345453 10.136866 3.167228 20 6 0 2.114400 9.440411 4.052142 21 6 0 2.615262 7.815126 6.503891 22 6 0 2.246380 7.099554 7.624132 23 6 0 1.783861 5.497919 9.376054 24 6 0 1.659229 6.840550 9.749082 25 6 0 1.273359 7.321749 11.081136 26 6 0 1.071407 6.440552 12.146402 27 6 0 0.704599 6.915504 13.391556 28 6 0 0.535423 8.288955 13.586157 29 6 0 0.737214 9.179112 12.527216 30 6 0 1.103449 8.694041 11.286671 31 6 0 0.155955 8.783333 14.871021 32 1 0 5.010944 8.109766 0.473423 33 1 0 4.644240 5.110482 3.323693 34 1 0 1.264720 6.266207 3.222209 35 1 0 -0.175311 9.935723 1.632009 36 1 0 2.629782 8.888799 6.625501 37 1 0 1.621477 4.624659 9.985582 38 1 0 1.203308 5.376435 12.014736 39 1 0 0.550095 6.231376 14.212692 40 1 0 0.605654 10.239836 12.682351 41 1 0 1.261205 9.371734 10.461075 42 1 0 4.739383 8.538953 5.022760 43 1 0 5.050569 6.842241 5.460670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067173 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785162 4.443820 4.554487 0.964864 0.000000 6 N 6.840547 5.189150 5.422269 4.155347 4.672533 7 N 6.496965 5.214901 3.451000 4.009650 4.629229 8 N 5.322986 5.310542 3.607582 2.866925 3.620322 9 N 2.596877 7.629704 4.726400 4.190858 4.239853 10 N 9.323483 14.581642 11.553469 11.685211 11.595349 11 C 7.248673 5.115627 4.649215 4.575084 5.106507 12 C 5.592801 5.283178 4.841934 3.006087 3.665723 13 C 4.268507 5.769894 2.962214 2.344128 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516645 3.609681 2.356730 2.456670 2.515912 16 C 5.025193 2.342573 3.624909 2.777195 2.478148 17 C 6.312226 1.346576 4.083595 4.159888 3.808670 18 C 7.045857 2.369229 3.623120 5.046694 4.811160 19 C 6.703973 3.617525 2.370289 4.873354 4.830828 20 C 5.533266 4.063327 1.372192 3.753966 3.869868 21 C 2.805004 5.809546 2.853885 2.389925 2.687431 22 C 1.767369 6.651999 4.164046 2.855206 2.971541 23 C 1.682464 8.384737 6.577337 4.416871 4.349661 24 C 2.556178 8.525358 6.045842 4.883216 4.854747 25 C 3.983755 9.747528 7.049334 6.339125 6.286189 26 C 4.667259 10.814833 8.398731 7.279533 7.192868 27 C 6.042412 11.987702 9.412369 8.616455 8.521816 28 C 6.745812 12.197487 9.268759 9.106743 9.029346 29 C 6.300485 11.268468 8.069654 8.381694 8.332996 30 C 4.996059 10.016099 6.868874 7.002111 6.969861 31 C 8.168033 13.504357 10.512569 10.529584 10.444560 32 H 8.278354 5.361528 5.196852 5.586911 6.053719 33 H 5.056298 5.667671 5.461957 2.687078 3.342789 34 H 4.735083 2.552499 4.517659 2.433096 1.977431 35 H 8.033519 2.583158 4.533885 6.084122 5.785652 36 H 3.749741 6.099928 2.190597 3.367873 3.646562 37 H 2.413311 9.150667 7.641178 5.187367 5.075186 38 H 4.375173 10.844500 8.778136 7.119589 7.019189 39 H 6.725655 12.837953 10.434148 9.396026 9.285047 40 H 7.133313 11.627318 8.204758 9.012855 8.976916 41 H 4.949788 9.352180 5.932646 6.575015 6.575309 42 H 4.902222 6.217151 2.327878 3.293076 4.057600 43 H 3.936377 6.635402 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028361 0.000000 10 N 15.532585 14.284727 13.521743 7.583462 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441269 12 C 1.317153 2.205074 1.344480 6.796603 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765557 11.340361 15 C 4.253079 3.182202 2.853657 4.624185 12.016690 16 C 4.132149 3.710231 3.436279 5.559799 12.870888 17 C 4.744900 4.273132 4.387960 6.599942 13.659959 18 C 5.447330 4.458822 4.869542 6.839205 13.634631 19 C 5.504073 3.999283 4.453254 6.129397 12.869552 20 C 4.924738 3.311680 3.460416 5.026432 12.078985 21 C 5.697434 4.540605 3.750053 2.372088 9.903511 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834339 2.298776 7.751063 24 C 8.858944 7.980223 7.011384 1.336339 6.839416 25 C 10.277906 9.278868 8.371227 2.431993 5.371732 26 C 11.292264 10.453044 9.461628 3.706820 4.818507 27 C 12.604970 11.666327 10.724314 4.845300 3.498960 28 C 12.989682 11.833322 11.014449 5.045174 2.586923 29 C 12.125136 10.815575 10.099390 4.204243 3.501430 30 C 10.757306 9.499538 8.751117 2.823043 4.819460 31 C 14.391433 13.180070 12.394421 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862473 16.316179 33 H 2.145784 3.226914 2.126675 6.622165 14.075218 34 H 3.980593 4.113956 3.584931 5.766838 13.099557 35 H 6.247490 5.347679 5.870933 7.760528 14.301550 36 H 6.177942 4.665930 4.142964 2.547222 9.700472 37 H 9.214768 8.859630 7.686009 3.330747 7.686282 38 H 11.155675 10.523717 9.440586 4.061918 5.615963 39 H 13.413401 12.575785 11.583528 5.805089 3.479377 40 H 12.606734 11.149149 10.543054 4.840769 3.482956 41 H 10.143362 8.742519 8.102354 2.460187 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640117 11.908890 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558963 0.000000 16 C 4.072297 3.708318 3.553494 2.557672 1.394227 17 C 4.470843 4.657577 4.681670 3.821365 2.387438 18 C 4.834953 5.423817 5.064633 4.347324 2.788703 19 C 4.714335 5.315853 4.402740 3.845868 2.417547 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518556 3.581347 2.557864 3.598972 23 C 8.806245 7.219100 5.638881 4.715265 5.817284 24 C 8.978289 7.630364 5.692627 4.776312 5.735543 25 C 10.332507 9.055302 7.011594 6.142261 7.006705 26 C 11.456637 10.036598 8.126115 7.271987 8.210266 27 C 12.712951 11.355752 9.360303 8.528435 9.402705 28 C 12.953870 11.779712 9.619588 8.810672 9.554588 29 C 11.977183 10.962694 8.704431 7.910414 8.548426 30 C 10.638959 9.592484 7.365527 6.540513 7.221713 31 C 14.322543 13.186878 10.991161 10.203522 10.906532 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274036 3.493371 3.788609 2.786637 2.173864 35 H 5.597843 6.364212 6.134617 5.427728 3.868801 36 H 5.834970 5.199098 2.905811 2.185326 2.663325 37 H 9.648174 7.950156 6.547646 5.658865 6.776451 38 H 11.446836 9.881663 8.164383 7.315461 8.345286 39 H 13.589745 12.147482 10.237280 9.412691 10.330581 40 H 12.350542 11.491272 9.156479 8.403657 8.920474 41 H 9.916847 9.034367 6.731658 5.930810 6.489258 42 H 3.738252 3.331645 1.083309 2.174626 2.846388 43 H 4.121113 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387573 1.379905 0.000000 20 C 2.391906 2.716883 2.365608 1.363599 0.000000 21 C 3.542973 4.673127 4.970192 4.258663 2.983871 22 C 4.480516 5.650860 6.067875 5.468174 4.272721 23 C 6.412584 7.605921 8.200539 7.762832 6.632988 24 C 6.523793 7.609636 7.973383 7.367833 6.278661 25 C 7.825334 8.822344 9.066330 8.400002 7.389373 26 C 8.938872 9.972382 10.310281 9.714083 8.695057 27 C 10.161137 11.131880 11.379072 10.738937 9.776878 28 C 10.400103 11.269738 11.346623 10.612494 9.732239 29 C 9.466701 10.272058 10.234277 9.428501 8.590215 30 C 8.145315 9.007770 9.037836 8.250192 7.342853 31 C 11.757830 12.579545 12.595308 11.841695 11.014327 32 H 4.716272 4.828584 5.022177 4.980114 4.792474 33 H 4.038727 5.140996 6.065575 6.014234 5.067446 34 H 1.079196 2.125190 3.391288 3.871891 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843012 3.894462 2.681804 37 H 7.266682 8.466003 9.139039 8.772147 7.657685 38 H 8.977670 10.079417 10.555236 10.047901 8.986039 39 H 11.037471 12.032295 12.339886 11.742561 10.769481 40 H 9.884129 10.592020 10.414495 9.544395 8.797494 41 H 7.484945 8.279093 8.195833 7.334353 6.465839 42 H 4.063487 5.010442 5.097940 4.185103 2.940283 43 H 4.396269 5.620948 6.102285 5.462812 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009232 4.718662 3.011806 2.500535 1.397170 27 C 7.204158 5.972783 4.393019 3.766239 2.413828 28 C 7.396536 6.315679 5.203216 4.252525 2.784811 29 C 6.455073 5.535555 4.957467 3.746600 2.414207 30 C 5.092451 4.154861 3.785316 2.471538 1.397963 31 C 8.774650 7.728027 6.605959 5.680537 4.212844 32 H 6.495586 7.732786 9.823066 9.943980 11.274488 33 H 4.641714 5.310360 6.705442 7.293082 8.742452 34 H 3.872022 4.586399 6.223310 6.563961 7.929501 35 H 6.001621 7.057902 9.137980 8.878767 9.910474 36 H 1.080635 2.084624 4.447379 3.859281 4.914082 37 H 4.825853 3.477363 1.077254 2.228795 2.931845 38 H 6.189527 4.830584 2.704523 2.735815 2.158879 39 H 8.136264 6.858589 5.045118 4.639514 3.393916 40 H 6.934776 6.175673 5.899623 4.611858 3.394842 41 H 4.462712 3.765849 4.056709 2.659370 2.141743 42 H 2.688784 3.879957 6.077348 5.891522 7.085113 43 H 2.822328 3.551092 5.273406 5.467327 6.788731 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784388 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432403 13.669273 13.856630 12.833635 11.512437 33 H 9.611161 10.960874 11.502315 10.794602 9.422745 34 H 8.927989 10.205437 10.584650 9.764550 8.423534 35 H 11.150021 12.173040 12.087955 10.959502 9.817815 36 H 6.237209 7.306142 7.293619 6.204541 4.908576 37 H 2.875619 4.205864 5.250783 5.290072 4.303609 38 H 1.080314 2.124400 3.376123 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282729 9.431427 9.542932 8.529010 7.244352 43 H 7.790641 9.043880 9.407607 8.602445 7.276758 31 32 33 34 35 31 C 0.000000 32 H 15.209058 0.000000 33 H 12.921894 4.153819 0.000000 34 H 11.969132 4.998872 3.573116 0.000000 35 H 13.293201 5.619046 7.026579 4.250620 0.000000 36 H 8.609271 6.642657 5.407001 4.508190 5.822333 37 H 6.581021 10.682491 7.331704 6.968872 10.060717 38 H 4.567523 12.456769 9.351202 8.837647 11.423166 39 H 2.664813 14.566916 11.687119 11.013747 13.134762 40 H 2.667191 13.153011 11.410738 10.281945 11.082077 41 H 4.584258 10.742732 8.974710 7.876896 8.962927 42 H 10.865347 4.577599 3.827570 4.525554 6.132078 43 H 10.783311 5.145952 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589034 2.203973 0.000000 39 H 8.303762 4.647350 2.447166 0.000000 40 H 6.527467 6.311471 4.945257 4.291012 0.000000 41 H 4.100957 4.784413 4.287147 4.943901 2.473341 42 H 2.672375 7.047881 8.449442 10.360014 8.868486 43 H 3.377194 6.095176 7.739883 9.860290 9.135294 41 42 43 41 H 0.000000 42 H 6.508956 0.000000 43 H 6.764736 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): 0.3355173 0.0584718 0.0557015 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6068132341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5716071337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3341 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000577 -0.000000237 -0.000000519 2 9 -0.000001816 0.000001825 0.000000765 3 9 0.000000158 -0.000000124 -0.000000022 4 8 -0.000001222 -0.000000015 -0.000000490 5 1 -0.000001345 0.000000445 -0.000000188 6 7 -0.000002180 -0.000000202 -0.000001021 7 7 -0.000001190 -0.000000330 -0.000000779 8 7 -0.000001173 -0.000000449 -0.000000793 9 7 0.000000639 -0.000000096 0.000000155 10 7 0.000003477 -0.000000523 0.000001018 11 6 -0.000001753 -0.000000163 -0.000000878 12 6 -0.000002013 -0.000000366 -0.000001142 13 6 -0.000000644 -0.000000556 -0.000000784 14 6 -0.000000589 -0.000000118 -0.000000282 15 6 -0.000000800 0.000000804 -0.000000029 16 6 -0.000001301 0.000000850 0.000000242 17 6 -0.000001298 0.000001370 0.000000509 18 6 -0.000000604 0.000001675 0.000000957 19 6 -0.000000160 0.000000188 0.000000744 20 6 -0.000000154 0.000000857 0.000000292 21 6 0.000000003 -0.000000089 -0.000000226 22 6 0.000000037 -0.000000176 -0.000000065 23 6 -0.000000064 -0.000000206 -0.000000075 24 6 0.000000581 -0.000000356 0.000000141 25 6 0.000001228 -0.000000324 0.000000235 26 6 0.000001239 -0.000000405 0.000000173 27 6 0.000001836 -0.000000526 0.000000336 28 6 0.000002392 -0.000000398 0.000000638 29 6 0.000002398 -0.000000321 0.000000653 30 6 0.000001796 -0.000000282 0.000000524 31 6 0.000002998 -0.000000473 0.000000849 32 1 -0.000001845 -0.000000087 -0.000000817 33 1 -0.000002110 -0.000000393 -0.000001178 34 1 -0.000001678 0.000000905 0.000000072 35 1 -0.000000755 0.000001725 0.000001128 36 1 0.000000409 -0.000000064 0.000000059 37 1 -0.000000191 -0.000000304 -0.000000274 38 1 0.000000798 -0.000000442 -0.000000043 39 1 0.000001813 -0.000000539 0.000000316 40 1 0.000002851 -0.000000304 0.000000917 41 1 0.000001806 -0.000000208 0.000000556 42 1 -0.000000245 -0.000000676 -0.000000658 43 1 -0.000000750 -0.000000891 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000065 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= 1.36D-11 DEPred=-1.83D-11 R=-7.47D-01 Trust test=-7.47D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.87383598D-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: 0.42929 0.57071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 -0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 -0.00000 0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 -0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 0.00000 -0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 0.00000 -0.00000 2.03564 R17 2.03328 0.00000 -0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 -0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 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0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 -0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 -0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 -0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 -0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 -0.00000 0.00000 0.00000 -0.04192 D68 3.04290 -0.00000 -0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 -0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 0.00000 -0.04786 D71 0.09124 0.00000 -0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 -0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 -0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 -0.00000 -0.00000 -0.00000 3.13486 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.032814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337687 7.762973 2 9 0 -0.207800 7.359435 1.446863 3 9 0 3.021736 10.099792 4.842645 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031706 6 7 0 4.858088 6.236918 1.509921 7 7 0 4.811941 8.239444 2.552734 8 7 0 4.709560 7.232495 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726648 6.050764 2.807211 13 6 0 4.458341 7.509259 4.837489 14 6 0 2.967654 7.287505 5.177277 15 6 0 2.070904 8.054732 4.158664 16 6 0 1.280508 7.344775 3.255834 17 6 0 0.549336 8.051922 2.318914 18 6 0 0.526647 9.444733 2.298548 19 6 0 1.345471 10.136876 3.167225 20 6 0 2.114410 9.440416 4.052142 21 6 0 2.615258 7.815125 6.503891 22 6 0 2.246373 7.099554 7.624131 23 6 0 1.783850 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071455 6.440555 12.146415 27 6 0 0.704649 6.915506 13.391570 28 6 0 0.535426 8.288953 13.586160 29 6 0 0.737167 9.179107 12.527206 30 6 0 1.103401 8.694037 11.286660 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644224 5.110472 3.323694 34 1 0 1.264715 6.266219 3.222202 35 1 0 -0.175289 9.935744 1.632001 36 1 0 2.629783 8.888798 6.625502 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203397 5.376442 12.014758 39 1 0 0.550184 6.231381 14.212716 40 1 0 0.605570 10.239828 12.682332 41 1 0 1.261120 9.371727 10.461055 42 1 0 4.739385 8.538942 5.022764 43 1 0 5.050561 6.842228 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785163 4.443821 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422272 4.155346 4.672534 7 N 6.496964 5.214898 3.451003 4.009650 4.629230 8 N 5.322984 5.310540 3.607584 2.866924 3.620322 9 N 2.596877 7.629710 4.726400 4.190859 4.239854 10 N 9.323482 14.581653 11.553471 11.685211 11.595349 11 C 7.248672 5.115624 4.649218 4.575084 5.106508 12 C 5.592798 5.283175 4.841935 3.006086 3.665723 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045862 2.369229 3.623120 5.046694 4.811161 19 C 6.703977 3.617524 2.370289 4.873354 4.830828 20 C 5.533268 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809548 2.853885 2.389925 2.687431 22 C 1.767370 6.652003 4.164046 2.855206 2.971541 23 C 1.682465 8.384746 6.577338 4.416872 4.349663 24 C 2.556178 8.525366 6.045843 4.883217 4.854748 25 C 3.983754 9.747537 7.049335 6.339125 6.286190 26 C 4.667259 10.814862 8.398729 7.279533 7.192877 27 C 6.042411 11.987730 9.412368 8.616455 8.521823 28 C 6.745811 12.197497 9.268761 9.106743 9.029346 29 C 6.300485 11.268459 8.069658 8.381694 8.332990 30 C 4.996058 10.016088 6.868878 7.002110 6.969853 31 C 8.168032 13.504367 10.512570 10.529585 10.444560 32 H 8.278354 5.361525 5.196855 5.586911 6.053720 33 H 5.056294 5.667668 5.461958 2.687076 3.342788 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190596 3.367873 3.646561 37 H 2.413312 9.150676 7.641179 5.187369 5.075188 38 H 4.375172 10.844545 8.778131 7.119589 7.019205 39 H 6.725654 12.837992 10.434145 9.396027 9.285059 40 H 7.133312 11.627296 8.204764 9.012855 8.976905 41 H 4.949787 9.352150 5.932653 6.575014 6.575294 42 H 4.902221 6.217149 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113929 14 C 4.257578 3.346013 2.455000 3.765557 11.340362 15 C 4.253079 3.182203 2.853657 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273130 4.387958 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504072 3.999283 4.453253 6.129401 12.869560 20 C 4.924739 3.311681 3.460417 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372088 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751062 24 C 8.858943 7.980222 7.011382 1.336339 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498960 28 C 12.989681 11.833322 11.014447 5.045174 2.586923 29 C 12.125140 10.815583 10.099398 4.204245 3.501430 30 C 10.757311 9.499547 8.751125 2.823044 4.819460 31 C 14.391432 13.180070 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075215 34 H 3.980590 4.113954 3.584929 5.766841 13.099563 35 H 6.247488 5.347677 5.870931 7.760535 14.301563 36 H 6.177943 4.665931 4.142965 2.547222 9.700473 37 H 9.214767 8.859630 7.686008 3.330747 7.686278 38 H 11.155662 10.523700 9.440567 4.061915 5.615964 39 H 13.413391 12.575773 11.583513 5.805088 3.479377 40 H 12.606743 11.149163 10.543067 4.840771 3.482956 41 H 10.143372 8.742536 8.102370 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657574 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714334 5.315852 4.402739 3.845868 2.417546 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581346 2.557864 3.598974 23 C 8.806244 7.219097 5.638878 4.715265 5.817287 24 C 8.978289 7.630361 5.692624 4.776312 5.735546 25 C 10.332507 9.055300 7.011592 6.142261 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210275 27 C 12.712945 11.355743 9.360291 8.528434 9.402714 28 C 12.953871 11.779710 9.619586 8.810673 9.554592 29 C 11.977190 10.962699 8.704440 7.910416 8.548424 30 C 10.638965 9.592490 7.365537 6.540515 7.221710 31 C 14.322544 13.186876 10.991159 10.203522 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868801 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648174 7.950154 6.547645 5.658866 6.776455 38 H 11.446823 9.881646 8.164359 7.315458 8.345299 39 H 13.589735 12.147469 10.237262 9.412689 10.330593 40 H 12.350554 11.491281 9.156496 8.403660 8.920468 41 H 9.916860 9.034379 6.731679 5.930814 6.489249 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387572 1.379905 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632991 24 C 6.523798 7.609643 7.973391 7.367839 6.278664 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938890 9.972406 10.310304 9.714099 8.695066 27 C 10.161153 11.131903 11.379095 10.738952 9.776886 28 C 10.400109 11.269747 11.346633 10.612501 9.732243 29 C 9.466696 10.272052 10.234272 9.428499 8.590214 30 C 8.145308 9.007761 9.037829 8.250188 7.342852 31 C 11.757837 12.579554 12.595318 11.841703 11.014332 32 H 4.716271 4.828583 5.022176 4.980114 4.792476 33 H 4.038725 5.140994 6.065573 6.014233 5.067446 34 H 1.079196 2.125190 3.391288 3.871890 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772152 7.657688 38 H 8.977697 10.079453 10.555270 10.047923 8.986049 39 H 11.037494 12.032326 12.339918 11.742582 10.769492 40 H 9.884116 10.592003 10.414479 9.544386 8.797490 41 H 7.484926 8.279068 8.195810 7.334338 6.465832 42 H 4.063485 5.010440 5.097938 4.185101 2.940282 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011806 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252524 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310357 6.705438 7.293079 8.742448 34 H 3.872022 4.586401 6.223315 6.563966 7.929506 35 H 6.001623 7.057907 9.137989 8.878776 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704524 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879956 6.077345 5.891520 7.085110 43 H 2.822327 3.551089 5.273401 5.467322 6.788726 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611150 10.960863 11.502312 10.794606 9.422749 34 H 8.928007 10.205454 10.584656 9.764544 8.423527 35 H 11.150049 12.173068 12.087967 10.959496 9.817806 36 H 6.237207 7.306140 7.293620 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542931 8.529022 7.244366 43 H 7.790620 9.043862 9.407602 8.602455 7.276770 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921890 4.153819 0.000000 34 H 11.969138 4.998870 3.573112 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331702 6.968878 10.060725 38 H 4.567524 12.456758 9.351183 8.837675 11.423207 39 H 2.664813 14.566908 11.687104 11.013771 13.134801 40 H 2.667191 13.153022 11.410746 10.281931 11.082058 41 H 4.584258 10.742743 8.974720 7.876876 8.962899 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589028 2.203977 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449414 10.359993 8.868508 43 H 3.377194 6.095172 7.739846 9.860262 9.135315 41 42 43 41 H 0.000000 42 H 6.508984 0.000000 43 H 6.764765 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066627640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714566634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000040 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2328. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2055 649. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2328. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3135 3056. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000579 -0.000000201 -0.000000465 2 9 -0.000001804 0.000001822 0.000000761 3 9 0.000000317 -0.000000016 0.000000112 4 8 -0.000001203 0.000000050 -0.000000463 5 1 -0.000001364 0.000000422 -0.000000191 6 7 -0.000002242 -0.000000175 -0.000001062 7 7 -0.000001143 -0.000000336 -0.000000754 8 7 -0.000001238 -0.000000430 -0.000000856 9 7 0.000000631 -0.000000075 0.000000104 10 7 0.000003488 -0.000000532 0.000000987 11 6 -0.000001750 -0.000000194 -0.000000869 12 6 -0.000001908 -0.000000352 -0.000001084 13 6 -0.000000704 -0.000000566 -0.000000764 14 6 -0.000000616 -0.000000030 -0.000000400 15 6 -0.000000768 0.000000537 0.000000034 16 6 -0.000001271 0.000000920 0.000000248 17 6 -0.000001252 0.000001449 0.000000585 18 6 -0.000000625 0.000001579 0.000000949 19 6 -0.000000268 0.000000346 0.000000609 20 6 -0.000000280 0.000000686 0.000000231 21 6 0.000000003 -0.000000088 -0.000000224 22 6 0.000000009 -0.000000209 -0.000000036 23 6 -0.000000043 -0.000000265 -0.000000131 24 6 0.000000598 -0.000000340 0.000000118 25 6 0.000001221 -0.000000303 0.000000247 26 6 0.000001217 -0.000000420 0.000000176 27 6 0.000001803 -0.000000492 0.000000351 28 6 0.000002397 -0.000000423 0.000000638 29 6 0.000002414 -0.000000322 0.000000692 30 6 0.000001830 -0.000000275 0.000000503 31 6 0.000002988 -0.000000469 0.000000869 32 1 -0.000001848 -0.000000086 -0.000000817 33 1 -0.000002105 -0.000000398 -0.000001180 34 1 -0.000001683 0.000000935 0.000000078 35 1 -0.000000743 0.000001710 0.000001154 36 1 0.000000411 -0.000000067 0.000000072 37 1 -0.000000179 -0.000000305 -0.000000279 38 1 0.000000771 -0.000000447 -0.000000048 39 1 0.000001798 -0.000000539 0.000000306 40 1 0.000002867 -0.000000300 0.000000920 41 1 0.000001826 -0.000000207 0.000000562 42 1 -0.000000234 -0.000000688 -0.000000662 43 1 -0.000000740 -0.000000903 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000045 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= -1.05D-11 DEPred=-2.03D-11 R= 5.15D-01 Trust test= 5.15D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.26806150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 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2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08272 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06790 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 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0.00000 0.00000 0.00000 -3.10126 D64 0.09437 -0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08059 -0.00000 0.00000 -0.00001 -0.00001 -3.08059 D80 0.06183 -0.00000 0.00000 -0.00001 -0.00001 0.06182 D81 0.07220 -0.00000 0.00000 -0.00001 -0.00001 0.07219 D82 -3.06857 -0.00000 0.00000 -0.00001 -0.00001 -3.06858 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13396 0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.026577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234396 5.337686 7.762974 2 9 0 -0.207802 7.359431 1.446866 3 9 0 3.021735 10.099792 4.842643 4 8 0 2.778007 5.894571 5.090835 5 1 0 1.833371 5.707138 5.031708 6 7 0 4.858089 6.236921 1.509919 7 7 0 4.811939 8.239447 2.552733 8 7 0 4.709561 7.232497 3.448183 9 7 0 1.913367 7.710854 8.767357 10 7 0 -0.152260 9.184180 15.913783 11 6 0 4.902499 7.589927 1.410659 12 6 0 4.726649 6.050767 2.807209 13 6 0 4.458343 7.509261 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070904 8.054731 4.158665 16 6 0 1.280507 7.344773 3.255836 17 6 0 0.549333 8.051919 2.318917 18 6 0 0.526643 9.444730 2.298550 19 6 0 1.345468 10.136873 3.167227 20 6 0 2.114410 9.440415 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246375 7.099553 7.624132 23 6 0 1.783852 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071445 6.440555 12.146412 27 6 0 0.704638 6.915506 13.391567 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737176 9.179108 12.527207 30 6 0 1.103410 8.694037 11.286662 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010951 8.109758 0.473426 33 1 0 4.644228 5.110474 3.323692 34 1 0 1.264715 6.266217 3.222205 35 1 0 -0.175295 9.935741 1.632005 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621462 4.624659 9.985581 38 1 0 1.203379 5.376441 12.014755 39 1 0 0.550166 6.231381 14.212711 40 1 0 0.605586 10.239829 12.682335 41 1 0 1.261136 9.371728 10.461058 42 1 0 4.739386 8.538944 5.022763 43 1 0 5.050564 6.842230 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067177 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443822 4.554488 0.964864 0.000000 6 N 6.840547 5.189148 5.422270 4.155346 4.672534 7 N 6.496965 5.214899 3.451000 4.009650 4.629230 8 N 5.322985 5.310541 3.607583 2.866925 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239852 10 N 9.323482 14.581648 11.553472 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592800 5.283176 4.841934 3.006086 3.665724 13 C 4.268506 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312230 1.346576 4.083595 4.159888 3.808672 18 C 7.045860 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384743 6.577340 4.416873 4.349662 24 C 2.556178 8.525363 6.045845 4.883217 4.854747 25 C 3.983755 9.747534 7.049337 6.339126 6.286188 26 C 4.667259 10.814855 8.398731 7.279534 7.192875 27 C 6.042412 11.987723 9.412370 8.616456 8.521821 28 C 6.745812 12.197493 9.268762 9.106744 9.029345 29 C 6.300485 11.268459 8.069659 8.381694 8.332990 30 C 4.996059 10.016088 6.868878 7.002111 6.969853 31 C 8.168032 13.504363 10.512571 10.529585 10.444559 32 H 8.278355 5.361526 5.196852 5.586910 6.053721 33 H 5.056297 5.667669 5.461958 2.687077 3.342789 34 H 4.735085 2.552499 4.517659 2.433095 1.977433 35 H 8.033523 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150673 7.641181 5.187370 5.075187 38 H 4.375173 10.844535 8.778134 7.119591 7.019202 39 H 6.725655 12.837983 10.434148 9.396028 9.285056 40 H 7.133312 11.627297 8.204764 9.012855 8.976906 41 H 4.949787 9.352153 5.932653 6.575014 6.575295 42 H 4.902222 6.217150 2.327877 3.293076 4.057600 43 H 3.936375 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132148 3.710230 3.436279 5.559802 12.870892 17 C 4.744899 4.273131 4.387959 6.599946 13.659964 18 C 5.447329 4.458820 4.869541 6.839209 13.634638 19 C 5.504071 3.999282 4.453252 6.129399 12.869557 20 C 4.924739 3.311680 3.460416 5.026435 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796599 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839416 25 C 10.277906 9.278869 8.371227 2.431994 5.371732 26 C 11.292259 10.453038 9.461620 3.706820 4.818507 27 C 12.604967 11.666322 10.724308 4.845299 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815581 10.099397 4.204244 3.501431 30 C 10.757310 9.499545 8.751124 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075218 34 H 3.980592 4.113955 3.584930 5.766840 13.099560 35 H 6.247489 5.347677 5.870932 7.760533 14.301557 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686010 3.330747 7.686279 38 H 11.155666 10.523705 9.440572 4.061916 5.615964 39 H 13.413395 12.575776 11.583518 5.805088 3.479377 40 H 12.606741 11.149161 10.543065 4.840771 3.482956 41 H 10.143370 8.742532 8.102367 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640116 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681670 3.821365 2.387438 18 C 4.834952 5.423815 5.064633 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219100 5.638880 4.715266 5.817287 24 C 8.978290 7.630363 5.692626 4.776313 5.735545 25 C 10.332508 9.055302 7.011593 6.142262 7.006708 26 C 11.456632 10.036591 8.126105 7.271987 8.210274 27 C 12.712947 11.355746 9.360295 8.528435 9.402712 28 C 12.953871 11.779712 9.619587 8.810673 9.554591 29 C 11.977189 10.962699 8.704439 7.910416 8.548424 30 C 10.638964 9.592490 7.365536 6.540515 7.221710 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314534 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648176 7.950156 6.547647 5.658867 6.776454 38 H 11.446827 9.881651 8.164366 7.315459 8.345297 39 H 13.589738 12.147474 10.237267 9.412690 10.330590 40 H 12.350551 11.491280 9.156493 8.403659 8.920468 41 H 9.916857 9.034377 6.731675 5.930813 6.489250 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272723 23 C 6.412588 7.605927 8.200545 7.762835 6.632991 24 C 6.523797 7.609641 7.973389 7.367837 6.278664 25 C 7.825338 8.822350 9.066336 8.400006 7.389376 26 C 8.938886 9.972400 10.310299 9.714095 8.695064 27 C 10.161149 11.131897 11.379089 10.738948 9.776885 28 C 10.400106 11.269744 11.346630 10.612499 9.732242 29 C 9.466696 10.272051 10.234271 9.428498 8.590214 30 C 8.145308 9.007761 9.037828 8.250187 7.342851 31 C 11.757834 12.579551 12.595314 11.841701 11.014331 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266687 8.466008 9.139045 8.772150 7.657688 38 H 8.977691 10.079446 10.555263 10.047918 8.986048 39 H 11.037489 12.032319 12.339911 11.742577 10.769490 40 H 9.884117 10.592004 10.414480 9.544386 8.797490 41 H 7.484928 8.279071 8.195812 7.334339 6.465832 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310359 6.705441 7.293081 8.742451 34 H 3.872022 4.586400 6.223314 6.563964 7.929504 35 H 6.001623 7.057905 9.137986 8.878773 9.910481 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931844 38 H 6.189524 4.830582 2.704524 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462716 3.765850 4.056707 2.659370 2.141743 42 H 2.688784 3.879957 6.077347 5.891521 7.085112 43 H 2.822327 3.551091 5.273404 5.467324 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432400 13.669270 13.856631 12.833640 11.512443 33 H 9.611154 10.960867 11.502314 10.794606 9.422749 34 H 8.928003 10.205449 10.584653 9.764543 8.423527 35 H 11.150042 12.173060 12.087962 10.959494 9.817805 36 H 6.237208 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205864 5.250781 5.290069 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282718 9.431417 9.542932 8.529020 7.244364 43 H 7.790626 9.043867 9.407605 8.602455 7.276769 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998871 3.573114 0.000000 35 H 13.293208 5.619044 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581019 10.682492 7.331704 6.968876 10.060722 38 H 4.567524 12.456761 9.351189 8.837669 11.423197 39 H 2.664813 14.566911 11.687109 11.013766 13.134791 40 H 2.667191 13.153019 11.410745 10.281931 11.082058 41 H 4.584258 10.742741 8.974719 7.876878 8.962902 42 H 10.865348 4.577599 3.827571 4.525553 6.132076 43 H 10.783309 5.145953 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589030 2.203977 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100964 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449421 10.359999 8.868504 43 H 3.377194 6.095175 7.739855 9.860269 9.135312 41 42 43 41 H 0.000000 42 H 6.508979 0.000000 43 H 6.764760 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066225992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714164996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2680 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2870 538. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 2 cycles NFock= 2 Conv=0.78D-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 -0.000000609 -0.000000117 -0.000000366 2 9 -0.000001835 0.000001774 0.000000715 3 9 0.000000426 0.000000068 0.000000236 4 8 -0.000001220 0.000000088 -0.000000467 5 1 -0.000001349 0.000000417 -0.000000199 6 7 -0.000002242 -0.000000179 -0.000001096 7 7 -0.000001131 -0.000000334 -0.000000724 8 7 -0.000001255 -0.000000425 -0.000000883 9 7 0.000000646 -0.000000095 0.000000098 10 7 0.000003475 -0.000000514 0.000001044 11 6 -0.000001744 -0.000000219 -0.000000859 12 6 -0.000001907 -0.000000328 -0.000001058 13 6 -0.000000708 -0.000000576 -0.000000740 14 6 -0.000000652 -0.000000048 -0.000000336 15 6 -0.000000655 0.000000418 0.000000151 16 6 -0.000001277 0.000000875 0.000000216 17 6 -0.000001253 0.000001508 0.000000603 18 6 -0.000000678 0.000001453 0.000000892 19 6 -0.000000280 0.000000678 0.000000587 20 6 -0.000000355 0.000000528 0.000000155 21 6 -0.000000030 -0.000000107 -0.000000119 22 6 0.000000040 -0.000000240 -0.000000122 23 6 -0.000000014 -0.000000287 -0.000000252 24 6 0.000000615 -0.000000314 0.000000048 25 6 0.000001224 -0.000000298 0.000000245 26 6 0.000001218 -0.000000441 0.000000259 27 6 0.000001795 -0.000000264 0.000000412 28 6 0.000002371 -0.000000411 0.000000735 29 6 0.000002353 -0.000000444 0.000000859 30 6 0.000001791 -0.000000210 0.000000539 31 6 0.000003095 -0.000000607 0.000000500 32 1 -0.000001848 -0.000000084 -0.000000820 33 1 -0.000002111 -0.000000403 -0.000001179 34 1 -0.000001689 0.000000935 0.000000085 35 1 -0.000000750 0.000001716 0.000001134 36 1 0.000000411 -0.000000113 0.000000065 37 1 -0.000000176 -0.000000283 -0.000000285 38 1 0.000000795 -0.000000452 -0.000000058 39 1 0.000001831 -0.000000527 0.000000261 40 1 0.000002858 -0.000000338 0.000000885 41 1 0.000001808 -0.000000213 0.000000545 42 1 -0.000000233 -0.000000695 -0.000000666 43 1 -0.000000751 -0.000000890 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000045 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -2.64D-11 DEPred=-1.03D-12 R= 2.57D+01 Trust test= 2.57D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.93590408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 -0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 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0.00793 D27 -3.08213 0.00000 0.00000 0.00001 0.00001 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24213 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00001 -0.00001 -2.20512 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00010 0.07229 D82 -3.06858 0.00000 0.00000 0.00010 0.00010 -3.06848 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00001 0.00001 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.486112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234362 5.337686 7.762968 2 9 0 -0.207782 7.359478 1.446835 3 9 0 3.021753 10.099791 4.842654 4 8 0 2.777973 5.894572 5.090830 5 1 0 1.833335 5.707152 5.031699 6 7 0 4.858083 6.236897 1.509929 7 7 0 4.811956 8.239423 2.552744 8 7 0 4.709555 7.232474 3.448192 9 7 0 1.913357 7.710855 8.767357 10 7 0 -0.152237 9.184171 15.913795 11 6 0 4.902516 7.589902 1.410671 12 6 0 4.726630 6.050744 2.807218 13 6 0 4.458331 7.509241 4.837496 14 6 0 2.967640 7.287504 5.177275 15 6 0 2.070906 8.054743 4.158659 16 6 0 1.280510 7.344797 3.255819 17 6 0 0.549354 8.051954 2.318895 18 6 0 0.526680 9.444765 2.298532 19 6 0 1.345504 10.136897 3.167219 20 6 0 2.114428 9.440428 4.052141 21 6 0 2.615246 7.815124 6.503890 22 6 0 2.246355 7.099553 7.624129 23 6 0 1.783828 5.497919 9.376050 24 6 0 1.659215 6.840550 9.749082 25 6 0 1.273354 7.321748 11.081139 26 6 0 1.071550 6.440561 12.146441 27 6 0 0.704749 6.915511 13.391598 28 6 0 0.535434 8.288950 13.586166 29 6 0 0.737078 9.179096 12.527188 30 6 0 1.103306 8.694028 11.286640 31 6 0 0.155975 8.783325 14.871033 32 1 0 5.010983 8.109733 0.473438 33 1 0 4.644190 5.110452 3.323699 34 1 0 1.264707 6.266241 3.222185 35 1 0 -0.175244 9.935787 1.631980 36 1 0 2.629777 8.888796 6.625503 37 1 0 1.621425 4.624662 9.985577 38 1 0 1.203571 5.376456 12.014802 39 1 0 0.550362 6.231391 14.212763 40 1 0 0.605409 10.239811 12.682297 41 1 0 1.260951 9.371713 10.461016 42 1 0 4.739386 8.538920 5.022772 43 1 0 5.050541 6.842203 5.460684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067195 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785168 4.443825 4.554487 0.964864 0.000000 6 N 6.840540 5.189138 5.422279 4.155345 4.672536 7 N 6.496961 5.214892 3.451013 4.009650 4.629233 8 N 5.322978 5.310533 3.607590 2.866924 3.620323 9 N 2.596878 7.629727 4.726399 4.190859 4.239855 10 N 9.323480 14.581684 11.553473 11.685211 11.595351 11 C 7.248669 5.115617 4.649228 4.575085 5.106512 12 C 5.592791 5.283166 4.841941 3.006084 3.665723 13 C 4.268498 5.769889 2.962218 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516654 3.609681 2.356731 2.456670 2.515914 16 C 5.025209 2.342573 3.624909 2.777195 2.478154 17 C 6.312245 1.346576 4.083596 4.159887 3.808676 18 C 7.045874 2.369229 3.623121 5.046694 4.811164 19 C 6.703984 3.617523 2.370289 4.873353 4.830828 20 C 5.533273 4.063327 1.372192 3.753966 3.869870 21 C 2.805005 5.809552 2.853884 2.389925 2.687430 22 C 1.767370 6.652016 4.164046 2.855206 2.971542 23 C 1.682465 8.384769 6.577337 4.416873 4.349668 24 C 2.556178 8.525389 6.045842 4.883217 4.854752 25 C 3.983754 9.747564 7.049335 6.339125 6.286193 26 C 4.667258 10.814928 8.398724 7.279535 7.192897 27 C 6.042410 11.987793 9.412364 8.616457 8.521840 28 C 6.745810 12.197526 9.268761 9.106743 9.029349 29 C 6.300483 11.268451 8.069665 8.381693 8.332979 30 C 4.996057 10.016074 6.868884 7.002109 6.969840 31 C 8.168030 13.504398 10.512572 10.529584 10.444563 32 H 8.278352 5.361519 5.196866 5.586911 6.053724 33 H 5.056284 5.667659 5.461962 2.687073 3.342786 34 H 4.735099 2.552500 4.517658 2.433094 1.977438 35 H 8.033539 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099931 2.190595 3.367872 3.646559 37 H 2.413314 9.150701 7.641179 5.187371 5.075194 38 H 4.375171 10.844640 8.778120 7.119591 7.019238 39 H 6.725654 12.838080 10.434138 9.396029 9.285085 40 H 7.133311 11.627262 8.204775 9.012853 8.976885 41 H 4.949785 9.352098 5.932665 6.575011 6.575266 42 H 4.902216 6.217144 2.327880 3.293076 4.057600 43 H 3.936362 6.635398 3.887136 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969581 6.877694 6.028357 0.000000 10 N 15.532581 14.284728 13.521738 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796597 14.331925 13 C 3.584879 2.424522 1.438707 4.686294 12.113923 14 C 4.257579 3.346015 2.455000 3.765558 11.340363 15 C 4.253080 3.182205 2.853657 4.624195 12.016705 16 C 4.132143 3.710227 3.436273 5.559815 12.870913 17 C 4.744893 4.273127 4.387954 6.599963 13.659994 18 C 5.447327 4.458819 4.869537 6.839226 13.634670 19 C 5.504073 3.999285 4.453253 6.129411 12.869581 20 C 4.924743 3.311686 3.460419 5.026441 12.079001 21 C 5.697435 4.540608 3.750053 2.372089 9.903513 22 C 6.704382 5.796599 4.850100 1.338487 8.877918 23 C 8.477794 7.952541 6.834329 2.298776 7.751059 24 C 8.858939 7.980220 7.011376 1.336340 6.839415 25 C 10.277900 9.278866 8.371220 2.431994 5.371731 26 C 11.292240 10.453017 9.461593 3.706817 4.818507 27 C 12.604950 11.666304 10.724283 4.845298 3.498960 28 C 12.989677 11.833322 11.014442 5.045175 2.586922 29 C 12.125148 10.815598 10.099410 4.204247 3.501430 30 C 10.757319 9.499563 8.751139 2.823048 4.819459 31 C 14.391429 13.180070 12.394415 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862476 16.316184 33 H 2.145784 3.226914 2.126676 6.622156 14.075205 34 H 3.980583 4.113949 3.584922 5.766853 13.099580 35 H 6.247484 5.347674 5.870927 7.760553 14.301598 36 H 6.177946 4.665936 4.142968 2.547222 9.700475 37 H 9.214763 8.859627 7.686002 3.330747 7.686272 38 H 11.155634 10.523667 9.440526 4.061911 5.615965 39 H 13.413370 12.575748 11.583481 5.805086 3.479377 40 H 12.606759 11.149191 10.543092 4.840775 3.482955 41 H 10.143391 8.742568 8.102402 2.460196 5.636051 42 H 4.201603 2.489178 2.046214 4.763827 11.956534 43 H 4.001487 3.235006 2.078150 4.640104 11.908872 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973101 3.591000 2.541298 1.558964 0.000000 16 C 4.072293 3.708310 3.553490 2.557672 1.394227 17 C 4.470837 4.657568 4.681666 3.821365 2.387438 18 C 4.834951 5.423811 5.064630 4.347324 2.788703 19 C 4.714337 5.315850 4.402737 3.845867 2.417545 20 C 4.263243 4.456837 3.136901 2.574680 1.390453 21 C 5.587773 4.608293 2.503477 1.470534 2.419469 22 C 6.775153 5.518550 3.581342 2.557865 3.598980 23 C 8.806240 7.219089 5.638870 4.715266 5.817296 24 C 8.978287 7.630354 5.692616 4.776312 5.735554 25 C 10.332506 9.055293 7.011584 6.142262 7.006718 26 C 11.456616 10.036566 8.126072 7.271983 8.210296 27 C 12.712933 11.355723 9.360265 8.528432 9.402734 28 C 12.953870 11.779704 9.619579 8.810673 9.554602 29 C 11.977202 10.962707 8.704454 7.910420 8.548424 30 C 10.638978 9.592499 7.365554 6.540519 7.221707 31 C 14.322544 13.186870 10.991153 10.203523 10.906546 32 H 1.077216 3.125191 4.439709 5.193977 4.714651 33 H 3.142306 1.075963 2.842589 3.314531 3.998475 34 H 4.274028 3.493358 3.788603 2.786636 2.173863 35 H 5.597838 6.364205 6.134613 5.427729 3.868801 36 H 5.834976 5.199100 2.905814 2.185327 2.663325 37 H 9.648172 7.950147 6.547639 5.658868 6.776464 38 H 11.446796 9.881610 8.164310 7.315450 8.345327 39 H 13.589715 12.147441 10.237225 9.412686 10.330619 40 H 12.350575 11.491299 9.156524 8.403666 8.920460 41 H 9.916884 9.034401 6.731718 5.930821 6.489233 42 H 3.738251 3.331646 1.083309 2.174626 2.846384 43 H 4.121113 2.787868 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393144 0.000000 19 C 2.794261 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542978 4.673134 4.970198 4.258667 2.983873 22 C 4.480529 5.650875 6.067890 5.468184 4.272727 23 C 6.412606 7.605949 8.200566 7.762849 6.632999 24 C 6.523814 7.609663 7.973410 7.367852 6.278672 25 C 7.825357 8.822375 9.066362 8.400024 7.389385 26 C 8.938930 9.972459 10.310356 9.714133 8.695084 27 C 10.161191 11.131954 11.379146 10.738986 9.776904 28 C 10.400127 11.269772 11.346659 10.612520 9.732253 29 C 9.466692 10.272046 10.234269 9.428499 8.590216 30 C 8.145300 9.007751 9.037820 8.250184 7.342851 31 C 11.757855 12.579580 12.595345 11.841723 11.014343 32 H 4.716270 4.828580 5.022176 4.980119 4.792483 33 H 4.038718 5.140987 6.065569 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944519 4.855445 4.843016 3.894463 2.681804 37 H 7.266705 8.466031 9.139066 8.772164 7.657696 38 H 8.977754 10.079529 10.555341 10.047969 8.986072 39 H 11.037546 12.032396 12.339986 11.742626 10.769515 40 H 9.884096 10.591976 10.414455 9.544373 8.797485 41 H 7.484894 8.279026 8.195770 7.334312 6.465820 42 H 4.063481 5.010435 5.097934 4.185098 2.940280 43 H 4.396267 5.620945 6.102283 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009227 4.718659 3.011807 2.500534 1.397170 27 C 7.204154 5.972781 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203213 4.252524 2.784810 29 C 6.455080 5.535558 4.957462 3.746600 2.414207 30 C 5.092459 4.154864 3.785311 2.471538 1.397963 31 C 8.774652 7.728027 6.605955 5.680536 4.212843 32 H 6.495591 7.732788 9.823064 9.943980 11.274489 33 H 4.641711 5.310351 6.705427 7.293069 8.742438 34 H 3.872025 4.586410 6.223332 6.563981 7.929522 35 H 6.001628 7.057919 9.138011 8.878799 9.910512 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228793 2.931840 38 H 6.189514 4.830577 2.704527 2.735813 2.158879 39 H 8.136258 6.858586 5.045118 4.639513 3.393916 40 H 6.934787 6.175677 5.899617 4.611858 3.394842 41 H 4.462727 3.765855 4.056703 2.659370 2.141743 42 H 2.688784 3.879953 6.077338 5.891512 7.085103 43 H 2.822325 3.551082 5.273386 5.467307 6.788712 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445120 1.428034 2.447024 3.708542 32 H 12.432388 13.669260 13.856634 12.833655 11.512457 33 H 9.611125 10.960840 11.502302 10.794610 9.422755 34 H 8.928048 10.205492 10.584673 9.764538 8.423517 35 H 11.150112 12.173129 12.087998 10.959492 9.817796 36 H 6.237201 7.306136 7.293622 6.204552 4.908589 37 H 2.875619 4.205861 5.250774 5.290060 4.303598 38 H 1.080314 2.124402 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282680 9.431384 9.542925 8.529042 7.244389 43 H 7.790573 9.043820 9.407589 8.602471 7.276791 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921880 4.153819 0.000000 34 H 11.969155 4.998866 3.573102 0.000000 35 H 13.293247 5.619042 7.026571 4.250620 0.000000 36 H 8.609273 6.642664 5.407000 4.508191 5.822337 37 H 6.581012 10.682490 7.331692 6.968895 10.060748 38 H 4.567524 12.456736 9.351143 8.837736 11.423293 39 H 2.664813 14.566893 11.687072 11.013824 13.134883 40 H 2.667191 13.153044 11.410760 10.281909 11.082029 41 H 4.584258 10.742767 8.974739 7.876843 8.962852 42 H 10.865341 4.577598 3.827572 4.525548 6.132071 43 H 10.783293 5.145952 2.780429 4.435668 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589017 2.203985 0.000000 39 H 8.303751 4.647350 2.447168 0.000000 40 H 6.527485 6.311457 4.945258 4.291012 0.000000 41 H 4.100982 4.784400 4.287147 4.943902 2.473342 42 H 2.672379 7.047874 8.449358 10.359949 8.868547 43 H 3.377195 6.095160 7.739771 9.860202 9.135351 41 42 43 41 H 0.000000 42 H 6.509036 0.000000 43 H 6.764816 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): 0.3355183 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6062762708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5710701714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000088 0.000050 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2884 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1712 197. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.12D-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 -0.000000589 -0.000000139 -0.000000387 2 9 -0.000001849 0.000001754 0.000000671 3 9 0.000000248 -0.000000073 0.000000061 4 8 -0.000001242 0.000000042 -0.000000449 5 1 -0.000001304 0.000000442 -0.000000185 6 7 -0.000002313 -0.000000176 -0.000001080 7 7 -0.000001082 -0.000000288 -0.000000738 8 7 -0.000001292 -0.000000429 -0.000000924 9 7 0.000000602 -0.000000242 0.000000151 10 7 0.000003505 -0.000000551 0.000000935 11 6 -0.000001761 -0.000000197 -0.000000874 12 6 -0.000001801 -0.000000388 -0.000001007 13 6 -0.000000712 -0.000000551 -0.000000725 14 6 -0.000000718 -0.000000081 -0.000000338 15 6 -0.000000640 0.000000534 0.000000160 16 6 -0.000001269 0.000000927 0.000000228 17 6 -0.000001303 0.000001261 0.000000622 18 6 -0.000000798 0.000001339 0.000000748 19 6 -0.000000087 0.000001025 0.000000802 20 6 -0.000000133 0.000000488 0.000000340 21 6 -0.000000048 -0.000000030 -0.000000078 22 6 0.000000028 -0.000000198 -0.000000132 23 6 -0.000000031 -0.000000175 -0.000000188 24 6 0.000000622 -0.000000240 0.000000072 25 6 0.000001235 -0.000000333 0.000000214 26 6 0.000001242 -0.000000378 0.000000053 27 6 0.000001828 -0.000000678 0.000000291 28 6 0.000002433 -0.000000459 0.000000507 29 6 0.000002456 -0.000000225 0.000000536 30 6 0.000001859 -0.000000365 0.000000467 31 6 0.000002880 -0.000000335 0.000001234 32 1 -0.000001853 -0.000000075 -0.000000828 33 1 -0.000002094 -0.000000382 -0.000001193 34 1 -0.000001695 0.000000916 0.000000071 35 1 -0.000000819 0.000001763 0.000001090 36 1 0.000000416 -0.000000160 0.000000060 37 1 -0.000000154 -0.000000274 -0.000000314 38 1 0.000000740 -0.000000421 -0.000000035 39 1 0.000001783 -0.000000551 0.000000344 40 1 0.000002863 -0.000000280 0.000000942 41 1 0.000001827 -0.000000217 0.000000597 42 1 -0.000000228 -0.000000701 -0.000000678 43 1 -0.000000753 -0.000000898 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000044 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= -5.00D-12 DEPred=-2.49D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.83278405D-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: 0.59251 0.40749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 -0.00000 -0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 0.00000 3.17940 R3 2.54466 0.00000 -0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 -0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 -0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 -0.00000 0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 -0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 0.00000 2.94601 R22 2.77891 0.00000 -0.00000 0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 -0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 -0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 0.00000 2.64177 R38 2.61202 0.00000 -0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 0.00000 1.78868 A4 1.78476 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D59 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 -0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 -0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 -0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09437 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 -0.00000 0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 -0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 -0.00000 0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 -0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01689 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 -0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 0.00000 3.13486 D77 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-0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 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=-1.007883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234377 5.337686 7.762971 2 9 0 -0.207792 7.359459 1.446850 3 9 0 3.021748 10.099791 4.842649 4 8 0 2.777987 5.894571 5.090832 5 1 0 1.833351 5.707146 5.031703 6 7 0 4.858085 6.236907 1.509924 7 7 0 4.811949 8.239433 2.552739 8 7 0 4.709558 7.232483 3.448188 9 7 0 1.913361 7.710855 8.767357 10 7 0 -0.152248 9.184175 15.913789 11 6 0 4.902508 7.589913 1.410666 12 6 0 4.726638 6.050753 2.807214 13 6 0 4.458337 7.509248 4.837492 14 6 0 2.967647 7.287504 5.177276 15 6 0 2.070906 8.054738 4.158662 16 6 0 1.280508 7.344787 3.255827 17 6 0 0.549344 8.051940 2.318906 18 6 0 0.526665 9.444751 2.298541 19 6 0 1.345490 10.136887 3.167223 20 6 0 2.114421 9.440422 4.052142 21 6 0 2.615253 7.815125 6.503890 22 6 0 2.246364 7.099553 7.624130 23 6 0 1.783838 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081138 26 6 0 1.071507 6.440559 12.146429 27 6 0 0.704704 6.915509 13.391585 28 6 0 0.535429 8.288952 13.586163 29 6 0 0.737117 9.179101 12.527195 30 6 0 1.103348 8.694032 11.286648 31 6 0 0.155967 8.783328 14.871029 32 1 0 5.010969 8.109744 0.473433 33 1 0 4.644205 5.110461 3.323695 34 1 0 1.264709 6.266231 3.222194 35 1 0 -0.175265 9.935768 1.631993 36 1 0 2.629781 8.888797 6.625503 37 1 0 1.621441 4.624661 9.985578 38 1 0 1.203493 5.376450 12.014783 39 1 0 0.550282 6.231387 14.212742 40 1 0 0.605479 10.239818 12.682312 41 1 0 1.261025 9.371719 10.461033 42 1 0 4.739387 8.538929 5.022768 43 1 0 5.050551 6.842213 5.460679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067187 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785165 4.443824 4.554487 0.964864 0.000000 6 N 6.840543 5.189143 5.422274 4.155346 4.672535 7 N 6.496963 5.214897 3.451006 4.009650 4.629232 8 N 5.322981 5.310537 3.607586 2.866924 3.620323 9 N 2.596878 7.629717 4.726401 4.190859 4.239854 10 N 9.323481 14.581667 11.553473 11.685212 11.595350 11 C 7.248671 5.115622 4.649221 4.575085 5.106510 12 C 5.592795 5.283171 4.841937 3.006085 3.665724 13 C 4.268501 5.769891 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356731 2.456670 2.515914 16 C 5.025203 2.342573 3.624909 2.777195 2.478152 17 C 6.312238 1.346576 4.083596 4.159888 3.808674 18 C 7.045868 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873353 4.830828 20 C 5.533271 4.063327 1.372192 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652009 4.164047 2.855206 2.971541 23 C 1.682465 8.384757 6.577338 4.416873 4.349665 24 C 2.556178 8.525377 6.045843 4.883217 4.854749 25 C 3.983754 9.747549 7.049336 6.339125 6.286191 26 C 4.667259 10.814896 8.398727 7.279535 7.192887 27 C 6.042411 11.987762 9.412367 8.616456 8.521832 28 C 6.745811 12.197510 9.268762 9.106743 9.029347 29 C 6.300484 11.268451 8.069663 8.381693 8.332983 30 C 4.996058 10.016077 6.868882 7.002110 6.969845 31 C 8.168031 13.504381 10.512572 10.529585 10.444561 32 H 8.278353 5.361524 5.196859 5.586911 6.053723 33 H 5.056290 5.667664 5.461959 2.687075 3.342787 34 H 4.735092 2.552499 4.517659 2.433095 1.977435 35 H 8.033532 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190596 3.367873 3.646560 37 H 2.413313 9.150688 7.641180 5.187370 5.075191 38 H 4.375172 10.844595 8.778126 7.119591 7.019222 39 H 6.725655 12.838038 10.434143 9.396029 9.285073 40 H 7.133311 11.627273 8.204771 9.012853 8.976893 41 H 4.949786 9.352117 5.932661 6.575012 6.575277 42 H 4.902218 6.217147 2.327878 3.293076 4.057600 43 H 3.936367 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532583 14.284728 13.521740 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796600 14.331929 13 C 3.584879 2.424522 1.438707 4.686297 12.113927 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182204 2.853657 4.624191 12.016699 16 C 4.132145 3.710229 3.436276 5.559808 12.870903 17 C 4.744896 4.273129 4.387957 6.599955 13.659980 18 C 5.447328 4.458820 4.869539 6.839218 13.634655 19 C 5.504072 3.999283 4.453252 6.129405 12.869570 20 C 4.924740 3.311683 3.460417 5.026438 12.078995 21 C 5.697434 4.540607 3.750053 2.372089 9.903512 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292248 10.453026 9.461604 3.706818 4.818507 27 C 12.604957 11.666312 10.724294 4.845298 3.498960 28 C 12.989679 11.833322 11.014445 5.045174 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501430 30 C 10.757316 9.499556 8.751133 2.823046 4.819460 31 C 14.391431 13.180071 12.394418 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126676 6.622160 14.075211 34 H 3.980587 4.113953 3.584927 5.766846 13.099570 35 H 6.247486 5.347676 5.870929 7.760543 14.301578 36 H 6.177944 4.665934 4.142967 2.547222 9.700474 37 H 9.214766 8.859629 7.686005 3.330747 7.686275 38 H 11.155647 10.523683 9.440545 4.061913 5.615965 39 H 13.413380 12.575759 11.583496 5.805087 3.479377 40 H 12.606752 11.149178 10.543081 4.840773 3.482956 41 H 10.143383 8.742554 8.102388 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956537 43 H 4.001487 3.235006 2.078150 4.640110 11.908880 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708313 3.553492 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714335 5.315850 4.402738 3.845867 2.417545 20 C 4.263239 4.456835 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419468 22 C 6.775153 5.518553 3.581344 2.557865 3.598977 23 C 8.806242 7.219094 5.638874 4.715266 5.817292 24 C 8.978288 7.630358 5.692621 4.776313 5.735550 25 C 10.332506 9.055297 7.011588 6.142262 7.006713 26 C 11.456622 10.036577 8.126086 7.271984 8.210286 27 C 12.712939 11.355733 9.360278 8.528433 9.402724 28 C 12.953871 11.779707 9.619583 8.810673 9.554597 29 C 11.977196 10.962704 8.704448 7.910418 8.548423 30 C 10.638972 9.592495 7.365547 6.540517 7.221707 31 C 14.322544 13.186874 10.991157 10.203523 10.906541 32 H 1.077216 3.125191 4.439709 5.193976 4.714649 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274033 3.493364 3.788606 2.786636 2.173864 35 H 5.597840 6.364208 6.134614 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663325 37 H 9.648173 7.950151 6.547642 5.658867 6.776459 38 H 11.446809 9.881627 8.164333 7.315454 8.345314 39 H 13.589725 12.147455 10.237242 9.412687 10.330606 40 H 12.350565 11.491291 9.156512 8.403663 8.920463 41 H 9.916873 9.034391 6.731701 5.930817 6.489239 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673131 4.970195 4.258665 2.983872 22 C 4.480523 5.650869 6.067884 5.468180 4.272725 23 C 6.412597 7.605938 8.200556 7.762843 6.632995 24 C 6.523805 7.609652 7.973400 7.367845 6.278668 25 C 7.825348 8.822362 9.066349 8.400015 7.389381 26 C 8.938910 9.972433 10.310331 9.714116 8.695075 27 C 10.161173 11.131929 11.379121 10.738970 9.776896 28 C 10.400117 11.269758 11.346645 10.612510 9.732248 29 C 9.466692 10.272046 10.234267 9.428497 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757845 12.579566 12.595330 11.841713 11.014337 32 H 4.716271 4.828582 5.022176 4.980116 4.792479 33 H 4.038722 5.140991 6.065571 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855443 4.843014 3.894462 2.681804 37 H 7.266696 8.466020 9.139056 8.772158 7.657692 38 H 8.977727 10.079493 10.555308 10.047947 8.986062 39 H 11.037521 12.032363 12.339953 11.742605 10.769505 40 H 9.884103 10.591985 10.414463 9.544377 8.797487 41 H 7.484906 8.279042 8.195785 7.334322 6.465824 42 H 4.063483 5.010438 5.097937 4.185100 2.940281 43 H 4.396268 5.620946 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495589 7.732787 9.823065 9.943980 11.274489 33 H 4.641712 5.310355 6.705433 7.293075 8.742444 34 H 3.872023 4.586405 6.223323 6.563973 7.929513 35 H 6.001625 7.057912 9.138000 8.878787 9.910497 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891516 7.085107 43 H 2.822326 3.551086 5.273394 5.467315 6.788720 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432392 13.669264 13.856632 12.833648 11.512451 33 H 9.611137 10.960852 11.502308 10.794609 9.422753 34 H 8.928028 10.205473 10.584663 9.764538 8.423519 35 H 11.150081 12.173099 12.087981 10.959490 9.817797 36 H 6.237204 7.306138 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282695 9.431397 9.542928 8.529033 7.244379 43 H 7.790595 9.043840 9.407597 8.602466 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921887 4.153819 0.000000 34 H 11.969145 4.998869 3.573108 0.000000 35 H 13.293228 5.619044 7.026574 4.250620 0.000000 36 H 8.609273 6.642661 5.407001 4.508190 5.822335 37 H 6.581015 10.682491 7.331698 6.968886 10.060736 38 H 4.567524 12.456746 9.351163 8.837707 11.423252 39 H 2.664813 14.566900 11.687088 11.013798 13.134843 40 H 2.667191 13.153033 11.410754 10.281916 11.082038 41 H 4.584258 10.742756 8.974732 7.876855 8.962869 42 H 10.865344 4.577599 3.827571 4.525551 6.132074 43 H 10.783301 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303754 4.647350 2.447167 0.000000 40 H 6.527480 6.311461 4.945257 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473341 42 H 2.672378 7.047877 8.449384 10.359969 8.868530 43 H 3.377195 6.095166 7.739806 9.860230 9.135336 41 42 43 41 H 0.000000 42 H 6.509014 0.000000 43 H 6.764795 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064640952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712579953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3463 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3373 2676. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000597 -0.000000174 -0.000000384 2 9 -0.000001833 0.000001787 0.000000716 3 9 0.000000266 -0.000000045 0.000000079 4 8 -0.000001234 0.000000040 -0.000000464 5 1 -0.000001316 0.000000437 -0.000000186 6 7 -0.000002252 -0.000000186 -0.000001066 7 7 -0.000001133 -0.000000323 -0.000000749 8 7 -0.000001237 -0.000000448 -0.000000866 9 7 0.000000631 -0.000000234 0.000000138 10 7 0.000003496 -0.000000541 0.000000965 11 6 -0.000001755 -0.000000187 -0.000000879 12 6 -0.000001896 -0.000000350 -0.000001061 13 6 -0.000000684 -0.000000556 -0.000000737 14 6 -0.000000685 -0.000000081 -0.000000331 15 6 -0.000000693 0.000000527 0.000000110 16 6 -0.000001268 0.000000925 0.000000228 17 6 -0.000001293 0.000001289 0.000000585 18 6 -0.000000774 0.000001358 0.000000790 19 6 -0.000000138 0.000000936 0.000000736 20 6 -0.000000154 0.000000512 0.000000342 21 6 -0.000000047 -0.000000085 -0.000000078 22 6 0.000000036 -0.000000147 -0.000000110 23 6 -0.000000034 -0.000000207 -0.000000192 24 6 0.000000612 -0.000000233 0.000000043 25 6 0.000001229 -0.000000327 0.000000236 26 6 0.000001238 -0.000000376 0.000000100 27 6 0.000001820 -0.000000572 0.000000333 28 6 0.000002420 -0.000000448 0.000000554 29 6 0.000002426 -0.000000278 0.000000620 30 6 0.000001834 -0.000000343 0.000000499 31 6 0.000002944 -0.000000416 0.000001019 32 1 -0.000001849 -0.000000080 -0.000000827 33 1 -0.000002100 -0.000000386 -0.000001185 34 1 -0.000001689 0.000000930 0.000000074 35 1 -0.000000792 0.000001754 0.000001101 36 1 0.000000413 -0.000000135 0.000000055 37 1 -0.000000162 -0.000000275 -0.000000308 38 1 0.000000762 -0.000000430 -0.000000035 39 1 0.000001794 -0.000000535 0.000000325 40 1 0.000002861 -0.000000301 0.000000935 41 1 0.000001821 -0.000000213 0.000000584 42 1 -0.000000232 -0.000000693 -0.000000670 43 1 -0.000000753 -0.000000892 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 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= 2.82D-11 DEPred=-1.01D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.07369404D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 -0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 -0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11973 0.00000 0.00000 0.00000 0.00000 -3.11973 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22630 D50 -0.89922 0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00001 -0.00001 -3.08055 D80 0.06187 -0.00000 0.00000 -0.00001 -0.00001 0.06187 D81 0.07225 -0.00000 0.00000 -0.00001 -0.00001 0.07224 D82 -3.06852 -0.00000 0.00000 -0.00001 -0.00001 -3.06853 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.312514D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359455 1.446856 3 9 0 3.021748 10.099791 4.842648 4 8 0 2.777991 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232485 3.448186 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152251 9.184176 15.913788 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549342 8.051937 2.318909 18 6 0 0.526661 9.444748 2.298544 19 6 0 1.345487 10.136885 3.167224 20 6 0 2.114421 9.440421 4.052142 21 6 0 2.615255 7.815124 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071498 6.440558 12.146426 27 6 0 0.704693 6.915509 13.391582 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737125 9.179102 12.527196 30 6 0 1.103357 8.694033 11.286650 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010964 8.109747 0.473431 33 1 0 4.644209 5.110463 3.323694 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175271 9.935765 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203476 5.376449 12.014778 39 1 0 0.550263 6.231386 14.212737 40 1 0 0.605494 10.239820 12.682314 41 1 0 1.261042 9.371721 10.461036 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050554 6.842215 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726402 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115624 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384753 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049337 6.339125 6.286190 26 C 4.667258 10.814887 8.398728 7.279534 7.192885 27 C 6.042411 11.987753 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268449 8.069663 8.381694 8.332983 30 C 4.996058 10.016076 6.868882 7.002110 6.969845 31 C 8.168032 13.504375 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687075 3.342788 34 H 4.735090 2.552499 4.517659 2.433095 1.977435 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844583 8.778128 7.119590 7.019218 39 H 6.725655 12.838026 10.434144 9.396029 9.285069 40 H 7.133311 11.627273 8.204771 9.012854 8.976894 41 H 4.949786 9.352120 5.932660 6.575012 6.575279 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710230 3.436277 5.559806 12.870900 17 C 4.744897 4.273130 4.387958 6.599952 13.659975 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869567 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834334 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453028 9.461607 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751133 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760539 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686006 3.330747 7.686276 38 H 11.155651 10.523686 9.440550 4.061913 5.615965 39 H 13.413383 12.575762 11.583500 5.805087 3.479377 40 H 12.606750 11.149176 10.543080 4.840773 3.482956 41 H 10.143381 8.742550 8.102386 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036580 8.126089 7.271985 8.210283 27 C 12.712940 11.355736 9.360281 8.528433 9.402722 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991158 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446812 9.881632 8.164339 7.315455 8.345311 39 H 13.589727 12.147458 10.237247 9.412688 10.330603 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916871 9.034390 6.731698 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258664 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762840 6.632994 24 C 6.523803 7.609649 7.973396 7.367842 6.278667 25 C 7.825345 8.822358 9.066345 8.400013 7.389380 26 C 8.938905 9.972426 10.310324 9.714112 8.695073 27 C 10.161167 11.131922 11.379114 10.738965 9.776894 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466690 10.272044 10.234265 9.428495 8.590214 30 C 8.145301 9.007752 9.037820 8.250183 7.342850 31 C 11.757841 12.579561 12.595325 11.841710 11.014336 32 H 4.716271 4.828583 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266693 8.466017 9.139053 8.772156 7.657691 38 H 8.977720 10.079484 10.555299 10.047941 8.986059 39 H 11.037515 12.032354 12.339945 11.742600 10.769502 40 H 9.884103 10.591985 10.414463 9.544377 8.797486 41 H 7.484908 8.279044 8.195787 7.334323 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001624 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085108 43 H 2.822327 3.551088 5.273396 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960855 11.502310 10.794610 9.422753 34 H 8.928022 10.205467 10.584659 9.764537 8.423518 35 H 11.150072 12.173090 12.087975 10.959488 9.817795 36 H 6.237204 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282699 9.431401 9.542930 8.529032 7.244378 43 H 7.790601 9.043846 9.407600 8.602466 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968883 10.060732 38 H 4.567524 12.456748 9.351168 8.837699 11.423241 39 H 2.664813 14.566902 11.687092 11.013791 13.134833 40 H 2.667191 13.153031 11.410754 10.281916 11.082038 41 H 4.584259 10.742753 8.974731 7.876857 8.962872 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784404 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449390 10.359975 8.868527 43 H 3.377195 6.095169 7.739815 9.860238 9.135334 41 42 43 41 H 0.000000 42 H 6.509009 0.000000 43 H 6.764791 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065193840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713132839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1925 49. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2720 1648. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 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 -0.000000594 -0.000000164 -0.000000405 2 9 -0.000001837 0.000001784 0.000000710 3 9 0.000000293 -0.000000023 0.000000106 4 8 -0.000001245 0.000000053 -0.000000464 5 1 -0.000001323 0.000000421 -0.000000192 6 7 -0.000002240 -0.000000201 -0.000001087 7 7 -0.000001144 -0.000000360 -0.000000731 8 7 -0.000001234 -0.000000434 -0.000000879 9 7 0.000000650 -0.000000193 0.000000058 10 7 0.000003487 -0.000000531 0.000000994 11 6 -0.000001750 -0.000000167 -0.000000867 12 6 -0.000001911 -0.000000323 -0.000001040 13 6 -0.000000688 -0.000000558 -0.000000742 14 6 -0.000000675 -0.000000007 -0.000000302 15 6 -0.000000722 0.000000496 0.000000082 16 6 -0.000001228 0.000000935 0.000000280 17 6 -0.000001278 0.000001351 0.000000588 18 6 -0.000000743 0.000001393 0.000000825 19 6 -0.000000194 0.000000873 0.000000674 20 6 -0.000000191 0.000000464 0.000000318 21 6 -0.000000045 -0.000000116 -0.000000108 22 6 0.000000044 -0.000000118 -0.000000118 23 6 -0.000000025 -0.000000278 -0.000000207 24 6 0.000000613 -0.000000223 0.000000055 25 6 0.000001220 -0.000000306 0.000000253 26 6 0.000001219 -0.000000407 0.000000183 27 6 0.000001796 -0.000000429 0.000000380 28 6 0.000002400 -0.000000430 0.000000628 29 6 0.000002400 -0.000000354 0.000000735 30 6 0.000001820 -0.000000278 0.000000525 31 6 0.000003015 -0.000000507 0.000000779 32 1 -0.000001848 -0.000000083 -0.000000829 33 1 -0.000002103 -0.000000394 -0.000001185 34 1 -0.000001689 0.000000938 0.000000074 35 1 -0.000000773 0.000001741 0.000001116 36 1 0.000000414 -0.000000153 0.000000057 37 1 -0.000000172 -0.000000303 -0.000000282 38 1 0.000000775 -0.000000450 -0.000000045 39 1 0.000001805 -0.000000529 0.000000293 40 1 0.000002865 -0.000000321 0.000000916 41 1 0.000001821 -0.000000212 0.000000566 42 1 -0.000000233 -0.000000711 -0.000000672 43 1 -0.000000752 -0.000000887 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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 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 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.99783947D-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= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 -0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07941 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 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0.00000 0.00000 0.00793 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11973 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22630 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08055 0.00000 0.00000 0.00001 0.00001 -3.08054 D80 0.06187 0.00000 0.00000 0.00001 0.00001 0.06187 D81 0.07224 0.00000 0.00000 0.00001 0.00001 0.07225 D82 -3.06853 0.00000 0.00000 0.00001 0.00001 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.224648D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234377 5.337686 7.762971 2 9 0 -0.207792 7.359460 1.446850 3 9 0 3.021749 10.099791 4.842649 4 8 0 2.777987 5.894571 5.090832 5 1 0 1.833350 5.707146 5.031703 6 7 0 4.858084 6.236907 1.509924 7 7 0 4.811949 8.239432 2.552739 8 7 0 4.709558 7.232483 3.448188 9 7 0 1.913361 7.710855 8.767357 10 7 0 -0.152248 9.184175 15.913789 11 6 0 4.902508 7.589913 1.410666 12 6 0 4.726638 6.050753 2.807214 13 6 0 4.458337 7.509248 4.837492 14 6 0 2.967647 7.287504 5.177276 15 6 0 2.070906 8.054738 4.158662 16 6 0 1.280508 7.344788 3.255827 17 6 0 0.549345 8.051940 2.318906 18 6 0 0.526665 9.444752 2.298541 19 6 0 1.345491 10.136887 3.167223 20 6 0 2.114422 9.440422 4.052142 21 6 0 2.615253 7.815124 6.503890 22 6 0 2.246364 7.099553 7.624130 23 6 0 1.783838 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081138 26 6 0 1.071509 6.440559 12.146429 27 6 0 0.704705 6.915509 13.391586 28 6 0 0.535429 8.288952 13.586163 29 6 0 0.737115 9.179101 12.527195 30 6 0 1.103346 8.694032 11.286648 31 6 0 0.155967 8.783329 14.871029 32 1 0 5.010969 8.109744 0.473433 33 1 0 4.644205 5.110461 3.323695 34 1 0 1.264709 6.266232 3.222194 35 1 0 -0.175264 9.935769 1.631992 36 1 0 2.629781 8.888796 6.625503 37 1 0 1.621441 4.624661 9.985578 38 1 0 1.203496 5.376450 12.014783 39 1 0 0.550285 6.231388 14.212743 40 1 0 0.605476 10.239818 12.682311 41 1 0 1.261023 9.371719 10.461032 42 1 0 4.739387 8.538928 5.022769 43 1 0 5.050551 6.842212 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067187 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443824 4.554487 0.964864 0.000000 6 N 6.840543 5.189143 5.422273 4.155346 4.672536 7 N 6.496963 5.214896 3.451005 4.009650 4.629232 8 N 5.322981 5.310537 3.607585 2.866924 3.620324 9 N 2.596878 7.629717 4.726401 4.190859 4.239853 10 N 9.323481 14.581667 11.553474 11.685212 11.595349 11 C 7.248671 5.115622 4.649220 4.575085 5.106511 12 C 5.592795 5.283171 4.841937 3.006085 3.665724 13 C 4.268501 5.769891 2.962216 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356730 2.456670 2.515914 16 C 5.025203 2.342573 3.624909 2.777195 2.478152 17 C 6.312239 1.346576 4.083596 4.159888 3.808674 18 C 7.045868 2.369229 3.623121 5.046694 4.811164 19 C 6.703980 3.617523 2.370289 4.873353 4.830828 20 C 5.533271 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687429 22 C 1.767370 6.652009 4.164047 2.855207 2.971541 23 C 1.682465 8.384757 6.577339 4.416873 4.349665 24 C 2.556178 8.525377 6.045843 4.883217 4.854749 25 C 3.983754 9.747549 7.049336 6.339125 6.286190 26 C 4.667259 10.814897 8.398727 7.279535 7.192887 27 C 6.042411 11.987763 9.412367 8.616456 8.521832 28 C 6.745811 12.197510 9.268762 9.106743 9.029346 29 C 6.300484 11.268451 8.069663 8.381693 8.332982 30 C 4.996058 10.016077 6.868883 7.002109 6.969844 31 C 8.168031 13.504381 10.512573 10.529585 10.444560 32 H 8.278353 5.361523 5.196858 5.586911 6.053723 33 H 5.056290 5.667664 5.461959 2.687075 3.342788 34 H 4.735093 2.552499 4.517658 2.433094 1.977436 35 H 8.033532 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150688 7.641180 5.187370 5.075191 38 H 4.375172 10.844597 8.778126 7.119591 7.019222 39 H 6.725655 12.838039 10.434143 9.396029 9.285073 40 H 7.133311 11.627272 8.204772 9.012853 8.976892 41 H 4.949785 9.352116 5.932661 6.575012 6.575276 42 H 4.902218 6.217147 2.327878 3.293076 4.057600 43 H 3.936367 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532583 14.284728 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796600 14.331929 13 C 3.584879 2.424522 1.438707 4.686297 12.113927 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182204 2.853657 4.624191 12.016699 16 C 4.132145 3.710229 3.436276 5.559808 12.870903 17 C 4.744896 4.273129 4.387957 6.599955 13.659980 18 C 5.447327 4.458819 4.869539 6.839218 13.634655 19 C 5.504071 3.999282 4.453252 6.129406 12.869570 20 C 4.924740 3.311682 3.460417 5.026438 12.078996 21 C 5.697434 4.540607 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292248 10.453025 9.461604 3.706818 4.818507 27 C 12.604957 11.666311 10.724294 4.845299 3.498961 28 C 12.989679 11.833322 11.014445 5.045174 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501430 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391431 13.180071 12.394418 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622160 14.075212 34 H 3.980588 4.113953 3.584927 5.766846 13.099570 35 H 6.247486 5.347676 5.870929 7.760543 14.301579 36 H 6.177944 4.665934 4.142967 2.547222 9.700474 37 H 9.214766 8.859629 7.686005 3.330747 7.686275 38 H 11.155647 10.523682 9.440545 4.061913 5.615965 39 H 13.413380 12.575759 11.583496 5.805087 3.479377 40 H 12.606752 11.149179 10.543082 4.840773 3.482956 41 H 10.143383 8.742554 8.102389 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956537 43 H 4.001487 3.235006 2.078150 4.640110 11.908880 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072295 3.708313 3.553492 2.557672 1.394227 17 C 4.470839 4.657572 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315849 4.402738 3.845867 2.417545 20 C 4.263239 4.456835 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419468 22 C 6.775153 5.518553 3.581344 2.557865 3.598977 23 C 8.806242 7.219094 5.638874 4.715266 5.817292 24 C 8.978288 7.630358 5.692620 4.776313 5.735550 25 C 10.332506 9.055297 7.011588 6.142262 7.006713 26 C 11.456622 10.036577 8.126085 7.271984 8.210286 27 C 12.712939 11.355733 9.360277 8.528433 9.402725 28 C 12.953871 11.779708 9.619583 8.810673 9.554597 29 C 11.977196 10.962704 8.704449 7.910418 8.548423 30 C 10.638972 9.592496 7.365547 6.540517 7.221707 31 C 14.322544 13.186874 10.991157 10.203523 10.906541 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274033 3.493364 3.788606 2.786636 2.173863 35 H 5.597839 6.364208 6.134614 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663325 37 H 9.648173 7.950151 6.547642 5.658867 6.776460 38 H 11.446808 9.881627 8.164332 7.315454 8.345314 39 H 13.589725 12.147454 10.237242 9.412687 10.330607 40 H 12.350565 11.491292 9.156513 8.403664 8.920462 41 H 9.916873 9.034392 6.731702 5.930817 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673131 4.970196 4.258665 2.983872 22 C 4.480524 5.650869 6.067884 5.468180 4.272725 23 C 6.412598 7.605939 8.200556 7.762843 6.632996 24 C 6.523806 7.609653 7.973400 7.367845 6.278668 25 C 7.825348 8.822363 9.066350 8.400016 7.389381 26 C 8.938911 9.972434 10.310332 9.714117 8.695076 27 C 10.161173 11.131930 11.379122 10.738970 9.776896 28 C 10.400117 11.269758 11.346645 10.612510 9.732248 29 C 9.466691 10.272045 10.234267 9.428497 8.590214 30 C 8.145301 9.007752 9.037821 8.250184 7.342850 31 C 11.757845 12.579566 12.595331 11.841713 11.014338 32 H 4.716271 4.828582 5.022175 4.980115 4.792478 33 H 4.038722 5.140991 6.065571 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266697 8.466021 9.139057 8.772158 7.657693 38 H 8.977728 10.079495 10.555309 10.047948 8.986062 39 H 11.037522 12.032364 12.339954 11.742606 10.769505 40 H 9.884102 10.591984 10.414462 9.544376 8.797486 41 H 7.484905 8.279041 8.195784 7.334321 6.465824 42 H 4.063484 5.010438 5.097937 4.185099 2.940281 43 H 4.396268 5.620946 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495589 7.732787 9.823065 9.943980 11.274489 33 H 4.641712 5.310355 6.705433 7.293075 8.742444 34 H 3.872023 4.586405 6.223323 6.563973 7.929513 35 H 6.001625 7.057912 9.138000 8.878787 9.910497 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077341 5.891516 7.085107 43 H 2.822326 3.551086 5.273393 5.467315 6.788720 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432392 13.669264 13.856632 12.833648 11.512451 33 H 9.611137 10.960852 11.502308 10.794609 9.422753 34 H 8.928028 10.205473 10.584663 9.764537 8.423518 35 H 11.150082 12.173100 12.087981 10.959490 9.817797 36 H 6.237204 7.306138 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282695 9.431397 9.542928 8.529034 7.244380 43 H 7.790595 9.043840 9.407597 8.602466 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921887 4.153819 0.000000 34 H 11.969145 4.998869 3.573108 0.000000 35 H 13.293229 5.619043 7.026574 4.250620 0.000000 36 H 8.609273 6.642661 5.407001 4.508190 5.822335 37 H 6.581015 10.682491 7.331698 6.968886 10.060737 38 H 4.567524 12.456746 9.351163 8.837708 11.423254 39 H 2.664813 14.566900 11.687088 11.013799 13.134845 40 H 2.667191 13.153033 11.410755 10.281915 11.082037 41 H 4.584259 10.742756 8.974732 7.876854 8.962869 42 H 10.865344 4.577599 3.827571 4.525551 6.132074 43 H 10.783301 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672378 7.047876 8.449383 10.359969 8.868531 43 H 3.377195 6.095166 7.739805 9.860230 9.135337 41 42 43 41 H 0.000000 42 H 6.509014 0.000000 43 H 6.764796 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064672468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712611464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3317 2654. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 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 -0.000000604 -0.000000173 -0.000000354 2 9 -0.000001824 0.000001790 0.000000728 3 9 0.000000322 0.000000003 0.000000131 4 8 -0.000001222 0.000000049 -0.000000465 5 1 -0.000001336 0.000000429 -0.000000193 6 7 -0.000002253 -0.000000178 -0.000001067 7 7 -0.000001132 -0.000000313 -0.000000749 8 7 -0.000001250 -0.000000437 -0.000000866 9 7 0.000000621 -0.000000222 0.000000150 10 7 0.000003490 -0.000000536 0.000000980 11 6 -0.000001756 -0.000000203 -0.000000875 12 6 -0.000001888 -0.000000355 -0.000001073 13 6 -0.000000697 -0.000000566 -0.000000740 14 6 -0.000000655 -0.000000057 -0.000000336 15 6 -0.000000669 0.000000437 0.000000139 16 6 -0.000001287 0.000000909 0.000000212 17 6 -0.000001289 0.000001350 0.000000582 18 6 -0.000000755 0.000001349 0.000000814 19 6 -0.000000222 0.000000953 0.000000650 20 6 -0.000000178 0.000000496 0.000000311 21 6 -0.000000041 -0.000000100 -0.000000112 22 6 0.000000027 -0.000000165 -0.000000077 23 6 -0.000000027 -0.000000211 -0.000000210 24 6 0.000000621 -0.000000263 0.000000020 25 6 0.000001231 -0.000000331 0.000000231 26 6 0.000001226 -0.000000399 0.000000128 27 6 0.000001804 -0.000000518 0.000000339 28 6 0.000002405 -0.000000438 0.000000608 29 6 0.000002423 -0.000000306 0.000000670 30 6 0.000001838 -0.000000310 0.000000500 31 6 0.000002976 -0.000000454 0.000000914 32 1 -0.000001853 -0.000000081 -0.000000821 33 1 -0.000002102 -0.000000393 -0.000001182 34 1 -0.000001689 0.000000928 0.000000078 35 1 -0.000000774 0.000001743 0.000001123 36 1 0.000000412 -0.000000114 0.000000059 37 1 -0.000000161 -0.000000255 -0.000000319 38 1 0.000000753 -0.000000428 -0.000000044 39 1 0.000001786 -0.000000537 0.000000306 40 1 0.000002877 -0.000000303 0.000000928 41 1 0.000001834 -0.000000213 0.000000581 42 1 -0.000000230 -0.000000687 -0.000000668 43 1 -0.000000753 -0.000000893 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 173 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 Trust test= 0.00D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-9.18681561D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 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2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 -0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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D45 0.09512 -0.00000 0.00000 -0.00001 -0.00001 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13723 D57 -3.00633 -0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99097 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00006 -0.00006 -3.08059 D80 0.06187 -0.00000 0.00000 -0.00005 -0.00005 0.06182 D81 0.07225 -0.00000 0.00000 -0.00006 -0.00006 0.07219 D82 -3.06852 -0.00000 0.00000 -0.00006 -0.00006 -3.06858 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-8.795427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234397 5.337686 7.762974 2 9 0 -0.207806 7.359432 1.446871 3 9 0 3.021739 10.099791 4.842643 4 8 0 2.778008 5.894570 5.090835 5 1 0 1.833373 5.707138 5.031709 6 7 0 4.858087 6.236921 1.509918 7 7 0 4.811939 8.239447 2.552732 8 7 0 4.709561 7.232497 3.448182 9 7 0 1.913368 7.710854 8.767357 10 7 0 -0.152263 9.184180 15.913781 11 6 0 4.902498 7.589927 1.410658 12 6 0 4.726649 6.050766 2.807208 13 6 0 4.458344 7.509260 4.837487 14 6 0 2.967658 7.287505 5.177277 15 6 0 2.070906 8.054731 4.158666 16 6 0 1.280507 7.344773 3.255838 17 6 0 0.549332 8.051919 2.318920 18 6 0 0.526643 9.444730 2.298553 19 6 0 1.345469 10.136873 3.167228 20 6 0 2.114412 9.440415 4.052143 21 6 0 2.615263 7.815125 6.503891 22 6 0 2.246376 7.099553 7.624132 23 6 0 1.783853 5.497918 9.376053 24 6 0 1.659227 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081136 26 6 0 1.071446 6.440555 12.146412 27 6 0 0.704639 6.915506 13.391567 28 6 0 0.535423 8.288955 13.586158 29 6 0 0.737173 9.179108 12.527206 30 6 0 1.103407 8.694037 11.286660 31 6 0 0.155956 8.783333 14.871023 32 1 0 5.010949 8.109759 0.473425 33 1 0 4.644228 5.110474 3.323690 34 1 0 1.264714 6.266217 3.222207 35 1 0 -0.175296 9.935742 1.632010 36 1 0 2.629787 8.888797 6.625502 37 1 0 1.621462 4.624660 9.985580 38 1 0 1.203382 5.376441 12.014755 39 1 0 0.550167 6.231381 14.212711 40 1 0 0.605581 10.239829 12.682333 41 1 0 1.261133 9.371728 10.461056 42 1 0 4.739388 8.538942 5.022762 43 1 0 5.050566 6.842228 5.460671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067176 0.000000 3 F 5.641444 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443821 4.554488 0.964864 0.000000 6 N 6.840547 5.189150 5.422268 4.155346 4.672534 7 N 6.496965 5.214901 3.450998 4.009650 4.629230 8 N 5.322986 5.310542 3.607581 2.866925 3.620323 9 N 2.596877 7.629704 4.726403 4.190859 4.239852 10 N 9.323482 14.581642 11.553474 11.685212 11.595347 11 C 7.248673 5.115627 4.649213 4.575084 5.106509 12 C 5.592801 5.283178 4.841933 3.006086 3.665724 13 C 4.268506 5.769894 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516647 3.609682 2.356730 2.456670 2.515913 16 C 5.025195 2.342573 3.624909 2.777195 2.478150 17 C 6.312229 1.346576 4.083595 4.159888 3.808672 18 C 7.045859 2.369229 3.623120 5.046694 4.811162 19 C 6.703974 3.617523 2.370289 4.873353 4.830827 20 C 5.533267 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809546 2.853886 2.389925 2.687430 22 C 1.767370 6.652000 4.164048 2.855207 2.971539 23 C 1.682465 8.384740 6.577340 4.416873 4.349661 24 C 2.556178 8.525360 6.045845 4.883217 4.854746 25 C 3.983755 9.747529 7.049338 6.339126 6.286187 26 C 4.667259 10.814851 8.398732 7.279534 7.192874 27 C 6.042411 11.987718 9.412371 8.616456 8.521820 28 C 6.745812 12.197487 9.268763 9.106743 9.029344 29 C 6.300485 11.268453 8.069660 8.381694 8.332989 30 C 4.996058 10.016083 6.868880 7.002111 6.969852 31 C 8.168033 13.504357 10.512573 10.529585 10.444558 32 H 8.278355 5.361528 5.196850 5.586910 6.053720 33 H 5.056298 5.667671 5.461956 2.687077 3.342790 34 H 4.735084 2.552499 4.517659 2.433095 1.977432 35 H 8.033521 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099927 2.190599 3.367873 3.646561 37 H 2.413312 9.150670 7.641181 5.187369 5.075186 38 H 4.375173 10.844532 8.778135 7.119590 7.019201 39 H 6.725655 12.837979 10.434148 9.396028 9.285056 40 H 7.133312 11.627291 8.204765 9.012855 8.976904 41 H 4.949787 9.352147 5.932654 6.575014 6.575294 42 H 4.902222 6.217152 2.327877 3.293076 4.057600 43 H 3.936375 6.635402 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969584 6.877695 6.028362 0.000000 10 N 15.532586 14.284729 13.521745 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796603 14.331934 13 C 3.584879 2.424522 1.438707 4.686301 12.113932 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624186 12.016691 16 C 4.132149 3.710231 3.436280 5.559800 12.870889 17 C 4.744900 4.273132 4.387960 6.599944 13.659960 18 C 5.447329 4.458821 4.869541 6.839207 13.634634 19 C 5.504070 3.999281 4.453252 6.129398 12.869555 20 C 4.924737 3.311678 3.460415 5.026434 12.078987 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796599 4.850104 1.338487 8.877918 23 C 8.477802 7.952546 6.834339 2.298776 7.751062 24 C 8.858945 7.980223 7.011384 1.336340 6.839416 25 C 10.277906 9.278869 8.371228 2.431993 5.371732 26 C 11.292260 10.453038 9.461621 3.706819 4.818507 27 C 12.604967 11.666322 10.724309 4.845299 3.498961 28 C 12.989682 11.833323 11.014450 5.045174 2.586923 29 C 12.125140 10.815582 10.099398 4.204244 3.501431 30 C 10.757311 9.499546 8.751125 2.823044 4.819460 31 C 14.391434 13.180071 12.394422 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622165 14.075219 34 H 3.980593 4.113957 3.584932 5.766837 13.099557 35 H 6.247489 5.347678 5.870932 7.760529 14.301552 36 H 6.177942 4.665930 4.142965 2.547223 9.700473 37 H 9.214770 8.859631 7.686010 3.330747 7.686280 38 H 11.155666 10.523705 9.440573 4.061916 5.615964 39 H 13.413395 12.575776 11.583518 5.805088 3.479377 40 H 12.606742 11.149161 10.543066 4.840771 3.482956 41 H 10.143371 8.742533 8.102369 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956541 43 H 4.001486 3.235007 2.078149 4.640117 11.908891 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973097 3.591001 2.541299 1.558964 0.000000 16 C 4.072298 3.708318 3.553494 2.557672 1.394227 17 C 4.470842 4.657576 4.681670 3.821365 2.387438 18 C 4.834952 5.423816 5.064633 4.347324 2.788703 19 C 4.714332 5.315850 4.402739 3.845867 2.417545 20 C 4.263235 4.456834 3.136901 2.574680 1.390453 21 C 5.587770 4.608295 2.503478 1.470534 2.419466 22 C 6.775153 5.518556 3.581347 2.557865 3.598973 23 C 8.806245 7.219101 5.638881 4.715266 5.817286 24 C 8.978290 7.630364 5.692627 4.776313 5.735544 25 C 10.332508 9.055303 7.011594 6.142262 7.006707 26 C 11.456632 10.036592 8.126106 7.271987 8.210272 27 C 12.712947 11.355747 9.360295 8.528435 9.402711 28 C 12.953871 11.779713 9.619589 8.810673 9.554589 29 C 11.977189 10.962700 8.704440 7.910416 8.548422 30 C 10.638964 9.592491 7.365537 6.540515 7.221708 31 C 14.322545 13.186879 10.991162 10.203523 10.906534 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274037 3.493371 3.788609 2.786637 2.173864 35 H 5.597842 6.364212 6.134617 5.427729 3.868800 36 H 5.834970 5.199098 2.905812 2.185327 2.663324 37 H 9.648176 7.950157 6.547647 5.658867 6.776453 38 H 11.446827 9.881652 8.164366 7.315459 8.345296 39 H 13.589738 12.147474 10.237268 9.412690 10.330589 40 H 12.350551 11.491281 9.156495 8.403660 8.920467 41 H 9.916857 9.034378 6.731677 5.930813 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846388 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542972 4.673128 4.970192 4.258663 2.983871 22 C 4.480517 5.650861 6.067876 5.468175 4.272722 23 C 6.412586 7.605924 8.200543 7.762834 6.632991 24 C 6.523794 7.609638 7.973386 7.367835 6.278663 25 C 7.825335 8.822346 9.066333 8.400004 7.389375 26 C 8.938883 9.972397 10.310296 9.714093 8.695064 27 C 10.161147 11.131894 11.379086 10.738946 9.776884 28 C 10.400103 11.269740 11.346626 10.612496 9.732241 29 C 9.466692 10.272046 10.234266 9.428495 8.590213 30 C 8.145305 9.007757 9.037824 8.250185 7.342850 31 C 11.757831 12.579546 12.595310 11.841698 11.014330 32 H 4.716272 4.828584 5.022175 4.980111 4.792473 33 H 4.038727 5.140996 6.065574 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855441 4.843012 3.894461 2.681804 37 H 7.266685 8.466006 9.139042 8.772149 7.657688 38 H 8.977689 10.079443 10.555260 10.047917 8.986047 39 H 11.037487 12.032316 12.339908 11.742575 10.769490 40 H 9.884113 10.591999 10.414475 9.544383 8.797489 41 H 7.484925 8.279066 8.195807 7.334336 6.465831 42 H 4.063487 5.010442 5.097940 4.185102 2.940282 43 H 4.396269 5.620948 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011806 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605959 5.680537 4.212844 32 H 6.495586 7.732786 9.823067 9.943981 11.274488 33 H 4.641714 5.310360 6.705442 7.293082 8.742452 34 H 3.872021 4.586398 6.223311 6.563962 7.929501 35 H 6.001621 7.057903 9.137984 8.878770 9.910477 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189524 4.830582 2.704524 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056707 2.659370 2.141743 42 H 2.688785 3.879958 6.077347 5.891522 7.085113 43 H 2.822328 3.551092 5.273405 5.467326 6.788731 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432400 13.669270 13.856631 12.833640 11.512442 33 H 9.611155 10.960869 11.502316 10.794608 9.422751 34 H 8.928000 10.205447 10.584650 9.764540 8.423523 35 H 11.150038 12.173056 12.087956 10.959488 9.817800 36 H 6.237208 7.306141 7.293620 6.204544 4.908580 37 H 2.875619 4.205863 5.250781 5.290069 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282718 9.431417 9.542933 8.529022 7.244365 43 H 7.790627 9.043869 9.407607 8.602458 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921895 4.153819 0.000000 34 H 11.969132 4.998873 3.573116 0.000000 35 H 13.293203 5.619045 7.026579 4.250620 0.000000 36 H 8.609272 6.642657 5.407001 4.508189 5.822332 37 H 6.581019 10.682492 7.331706 6.968874 10.060720 38 H 4.567524 12.456761 9.351190 8.837667 11.423194 39 H 2.664813 14.566910 11.687110 11.013763 13.134787 40 H 2.667191 13.153019 11.410747 10.281927 11.082052 41 H 4.584259 10.742740 8.974721 7.876874 8.962896 42 H 10.865349 4.577600 3.827571 4.525554 6.132078 43 H 10.783312 5.145953 2.780426 4.435672 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589030 2.203977 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449421 10.359999 8.868506 43 H 3.377195 6.095176 7.739856 9.860271 9.135315 41 42 43 41 H 0.000000 42 H 6.508981 0.000000 43 H 6.764764 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): 0.3355174 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066988148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714927145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2278 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2873 2679. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 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 -0.000000614 -0.000000176 -0.000000357 2 9 -0.000001833 0.000001789 0.000000724 3 9 0.000000311 0.000000003 0.000000126 4 8 -0.000001254 0.000000043 -0.000000481 5 1 -0.000001315 0.000000429 -0.000000194 6 7 -0.000002204 -0.000000204 -0.000001058 7 7 -0.000001167 -0.000000344 -0.000000750 8 7 -0.000001201 -0.000000458 -0.000000836 9 7 0.000000657 -0.000000248 0.000000099 10 7 0.000003487 -0.000000531 0.000000995 11 6 -0.000001749 -0.000000176 -0.000000870 12 6 -0.000001969 -0.000000331 -0.000001094 13 6 -0.000000664 -0.000000551 -0.000000739 14 6 -0.000000677 -0.000000053 -0.000000251 15 6 -0.000000710 0.000000494 0.000000077 16 6 -0.000001250 0.000000926 0.000000247 17 6 -0.000001290 0.000001322 0.000000573 18 6 -0.000000782 0.000001313 0.000000782 19 6 -0.000000180 0.000001042 0.000000682 20 6 -0.000000172 0.000000408 0.000000344 21 6 -0.000000059 -0.000000152 -0.000000061 22 6 0.000000061 -0.000000067 -0.000000136 23 6 -0.000000024 -0.000000243 -0.000000223 24 6 0.000000614 -0.000000228 0.000000005 25 6 0.000001223 -0.000000326 0.000000249 26 6 0.000001230 -0.000000404 0.000000170 27 6 0.000001813 -0.000000455 0.000000365 28 6 0.000002401 -0.000000431 0.000000623 29 6 0.000002395 -0.000000342 0.000000707 30 6 0.000001807 -0.000000285 0.000000522 31 6 0.000003007 -0.000000493 0.000000806 32 1 -0.000001846 -0.000000083 -0.000000826 33 1 -0.000002108 -0.000000389 -0.000001182 34 1 -0.000001684 0.000000940 0.000000080 35 1 -0.000000772 0.000001757 0.000001105 36 1 0.000000414 -0.000000153 0.000000049 37 1 -0.000000174 -0.000000267 -0.000000301 38 1 0.000000785 -0.000000433 -0.000000040 39 1 0.000001808 -0.000000529 0.000000299 40 1 0.000002861 -0.000000318 0.000000917 41 1 0.000001814 -0.000000216 0.000000570 42 1 -0.000000238 -0.000000701 -0.000000670 43 1 -0.000000754 -0.000000879 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000018 Search for a local minimum. Step number 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= 1.23D-11 DEPred=-8.80D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.75526145D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88945 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99097 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00001 0.00001 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08059 0.00000 0.00000 0.00005 0.00005 -3.08054 D80 0.06182 0.00000 0.00000 0.00005 0.00005 0.06187 D81 0.07219 0.00000 0.00000 0.00006 0.00006 0.07225 D82 -3.06858 0.00000 0.00000 0.00005 0.00005 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.932776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234378 5.337686 7.762971 2 9 0 -0.207793 7.359458 1.446852 3 9 0 3.021748 10.099791 4.842649 4 8 0 2.777988 5.894571 5.090832 5 1 0 1.833352 5.707146 5.031703 6 7 0 4.858084 6.236907 1.509924 7 7 0 4.811948 8.239433 2.552738 8 7 0 4.709558 7.232484 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152250 9.184175 15.913789 11 6 0 4.902507 7.589913 1.410665 12 6 0 4.726638 6.050753 2.807213 13 6 0 4.458338 7.509249 4.837492 14 6 0 2.967648 7.287504 5.177276 15 6 0 2.070906 8.054738 4.158662 16 6 0 1.280508 7.344787 3.255828 17 6 0 0.549344 8.051939 2.318907 18 6 0 0.526664 9.444750 2.298542 19 6 0 1.345490 10.136887 3.167223 20 6 0 2.114422 9.440422 4.052142 21 6 0 2.615254 7.815125 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783839 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071506 6.440559 12.146428 27 6 0 0.704702 6.915509 13.391584 28 6 0 0.535428 8.288952 13.586162 29 6 0 0.737118 9.179101 12.527195 30 6 0 1.103349 8.694032 11.286649 31 6 0 0.155965 8.783328 14.871028 32 1 0 5.010967 8.109744 0.473432 33 1 0 4.644206 5.110461 3.323695 34 1 0 1.264709 6.266231 3.222196 35 1 0 -0.175266 9.935768 1.631994 36 1 0 2.629783 8.888797 6.625503 37 1 0 1.621441 4.624661 9.985578 38 1 0 1.203491 5.376450 12.014781 39 1 0 0.550278 6.231387 14.212741 40 1 0 0.605481 10.239819 12.682312 41 1 0 1.261029 9.371720 10.461033 42 1 0 4.739388 8.538929 5.022768 43 1 0 5.050552 6.842214 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067186 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785165 4.443824 4.554487 0.964864 0.000000 6 N 6.840543 5.189144 5.422274 4.155346 4.672535 7 N 6.496963 5.214897 3.451006 4.009650 4.629231 8 N 5.322981 5.310538 3.607586 2.866924 3.620323 9 N 2.596878 7.629716 4.726401 4.190859 4.239854 10 N 9.323481 14.581664 11.553474 11.685212 11.595349 11 C 7.248671 5.115622 4.649221 4.575084 5.106510 12 C 5.592795 5.283172 4.841937 3.006085 3.665723 13 C 4.268502 5.769892 2.962216 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356730 2.456670 2.515914 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083596 4.159888 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652008 4.164047 2.855207 2.971541 23 C 1.682465 8.384755 6.577338 4.416873 4.349665 24 C 2.556178 8.525375 6.045843 4.883217 4.854749 25 C 3.983754 9.747547 7.049336 6.339125 6.286190 26 C 4.667258 10.814893 8.398727 7.279534 7.192886 27 C 6.042411 11.987759 9.412367 8.616456 8.521831 28 C 6.745810 12.197507 9.268762 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332983 30 C 4.996058 10.016076 6.868882 7.002110 6.969845 31 C 8.168031 13.504378 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196858 5.586911 6.053722 33 H 5.056291 5.667665 5.461959 2.687075 3.342787 34 H 4.735091 2.552499 4.517658 2.433094 1.977435 35 H 8.033531 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190596 3.367873 3.646560 37 H 2.413313 9.150686 7.641180 5.187370 5.075190 38 H 4.375172 10.844592 8.778126 7.119590 7.019221 39 H 6.725654 12.838034 10.434143 9.396029 9.285071 40 H 7.133311 11.627272 8.204772 9.012854 8.976893 41 H 4.949786 9.352117 5.932661 6.575013 6.575278 42 H 4.902219 6.217147 2.327878 3.293076 4.057600 43 H 3.936368 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331929 13 C 3.584879 2.424522 1.438707 4.686297 12.113928 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182203 2.853657 4.624191 12.016699 16 C 4.132146 3.710229 3.436277 5.559808 12.870902 17 C 4.744896 4.273129 4.387957 6.599954 13.659978 18 C 5.447328 4.458819 4.869539 6.839217 13.634653 19 C 5.504072 3.999283 4.453252 6.129405 12.869569 20 C 4.924740 3.311682 3.460417 5.026438 12.078995 21 C 5.697434 4.540607 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834334 2.298776 7.751060 24 C 8.858941 7.980221 7.011380 1.336339 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292248 10.453026 9.461605 3.706818 4.818507 27 C 12.604957 11.666312 10.724294 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045174 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501431 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391431 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075212 34 H 3.980588 4.113953 3.584927 5.766845 13.099569 35 H 6.247487 5.347676 5.870929 7.760542 14.301576 36 H 6.177944 4.665933 4.142966 2.547222 9.700475 37 H 9.214766 8.859629 7.686006 3.330747 7.686275 38 H 11.155648 10.523683 9.440546 4.061913 5.615965 39 H 13.413381 12.575760 11.583497 5.805087 3.479377 40 H 12.606752 11.149179 10.543082 4.840773 3.482956 41 H 10.143383 8.742553 8.102388 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235006 2.078150 4.640110 11.908882 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553492 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263239 4.456835 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581344 2.557865 3.598977 23 C 8.806242 7.219094 5.638875 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776312 5.735549 25 C 10.332506 9.055297 7.011589 6.142262 7.006713 26 C 11.456623 10.036577 8.126087 7.271984 8.210285 27 C 12.712939 11.355734 9.360278 8.528433 9.402723 28 C 12.953871 11.779708 9.619584 8.810673 9.554596 29 C 11.977196 10.962704 8.704449 7.910418 8.548422 30 C 10.638972 9.592496 7.365547 6.540517 7.221707 31 C 14.322545 13.186874 10.991158 10.203523 10.906541 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274033 3.493365 3.788606 2.786636 2.173864 35 H 5.597839 6.364208 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185326 2.663325 37 H 9.648173 7.950152 6.547643 5.658867 6.776459 38 H 11.446809 9.881628 8.164334 7.315454 8.345313 39 H 13.589725 12.147455 10.237243 9.412687 10.330605 40 H 12.350565 11.491292 9.156513 8.403664 8.920463 41 H 9.916873 9.034391 6.731701 5.930818 6.489239 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542975 4.673131 4.970195 4.258665 2.983872 22 C 4.480523 5.650869 6.067884 5.468180 4.272725 23 C 6.412596 7.605937 8.200555 7.762842 6.632995 24 C 6.523804 7.609651 7.973399 7.367844 6.278667 25 C 7.825347 8.822361 9.066348 8.400015 7.389380 26 C 8.938908 9.972431 10.310329 9.714115 8.695074 27 C 10.161171 11.131927 11.379119 10.738968 9.776895 28 C 10.400115 11.269756 11.346643 10.612509 9.732248 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007752 9.037821 8.250183 7.342850 31 C 11.757843 12.579564 12.595329 11.841712 11.014337 32 H 4.716271 4.828582 5.022175 4.980115 4.792478 33 H 4.038723 5.140991 6.065571 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266695 8.466019 9.139054 8.772157 7.657692 38 H 8.977725 10.079491 10.555305 10.047946 8.986061 39 H 11.037519 12.032360 12.339951 11.742604 10.769504 40 H 9.884102 10.591984 10.414462 9.544376 8.797487 41 H 7.484906 8.279042 8.195785 7.334322 6.465824 42 H 4.063484 5.010438 5.097937 4.185099 2.940281 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495589 7.732787 9.823065 9.943980 11.274489 33 H 4.641712 5.310355 6.705434 7.293075 8.742444 34 H 3.872023 4.586404 6.223322 6.563972 7.929512 35 H 6.001625 7.057911 9.137998 8.878785 9.910495 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891517 7.085108 43 H 2.822326 3.551087 5.273395 5.467316 6.788721 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432392 13.669264 13.856633 12.833648 11.512451 33 H 9.611138 10.960853 11.502308 10.794609 9.422753 34 H 8.928026 10.205471 10.584661 9.764537 8.423518 35 H 11.150079 12.173096 12.087979 10.959489 9.817796 36 H 6.237204 7.306139 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282696 9.431399 9.542929 8.529034 7.244380 43 H 7.790597 9.043841 9.407598 8.602467 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921887 4.153819 0.000000 34 H 11.969144 4.998869 3.573109 0.000000 35 H 13.293226 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642661 5.407001 4.508190 5.822335 37 H 6.581015 10.682491 7.331698 6.968884 10.060734 38 H 4.567524 12.456746 9.351163 8.837705 11.423250 39 H 2.664813 14.566900 11.687089 11.013796 13.134841 40 H 2.667191 13.153033 11.410755 10.281916 11.082037 41 H 4.584259 10.742756 8.974732 7.876855 8.962870 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783302 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047877 8.449385 10.359971 8.868530 43 H 3.377195 6.095168 7.739808 9.860232 9.135337 41 42 43 41 H 0.000000 42 H 6.509013 0.000000 43 H 6.764795 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064854909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712793908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000050 0.000028 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2884 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2504. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2440 1999. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.78D-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 -0.000000594 -0.000000163 -0.000000394 2 9 -0.000001822 0.000001788 0.000000717 3 9 0.000000318 -0.000000008 0.000000122 4 8 -0.000001225 0.000000057 -0.000000449 5 1 -0.000001345 0.000000419 -0.000000196 6 7 -0.000002279 -0.000000169 -0.000001083 7 7 -0.000001110 -0.000000335 -0.000000738 8 7 -0.000001275 -0.000000422 -0.000000884 9 7 0.000000623 -0.000000159 0.000000088 10 7 0.000003491 -0.000000535 0.000000979 11 6 -0.000001754 -0.000000198 -0.000000875 12 6 -0.000001849 -0.000000350 -0.000001041 13 6 -0.000000717 -0.000000564 -0.000000752 14 6 -0.000000658 0.000000001 -0.000000343 15 6 -0.000000694 0.000000437 0.000000118 16 6 -0.000001253 0.000000923 0.000000257 17 6 -0.000001286 0.000001385 0.000000593 18 6 -0.000000721 0.000001416 0.000000850 19 6 -0.000000243 0.000000813 0.000000629 20 6 -0.000000201 0.000000511 0.000000294 21 6 -0.000000026 -0.000000091 -0.000000158 22 6 0.000000021 -0.000000189 -0.000000071 23 6 -0.000000020 -0.000000258 -0.000000208 24 6 0.000000617 -0.000000272 0.000000072 25 6 0.000001225 -0.000000308 0.000000240 26 6 0.000001214 -0.000000412 0.000000161 27 6 0.000001794 -0.000000488 0.000000352 28 6 0.000002400 -0.000000431 0.000000631 29 6 0.000002423 -0.000000323 0.000000695 30 6 0.000001841 -0.000000286 0.000000503 31 6 0.000002987 -0.000000470 0.000000873 32 1 -0.000001851 -0.000000082 -0.000000823 33 1 -0.000002100 -0.000000397 -0.000001184 34 1 -0.000001689 0.000000933 0.000000073 35 1 -0.000000764 0.000001735 0.000001133 36 1 0.000000414 -0.000000123 0.000000064 37 1 -0.000000168 -0.000000290 -0.000000294 38 1 0.000000756 -0.000000443 -0.000000045 39 1 0.000001793 -0.000000537 0.000000301 40 1 0.000002872 -0.000000305 0.000000922 41 1 0.000001831 -0.000000212 0.000000573 42 1 -0.000000230 -0.000000702 -0.000000671 43 1 -0.000000746 -0.000000898 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000017 Search for a local minimum. Step number 175 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.36D-11 DEPred=-7.93D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.44588773D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88621 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88945 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06790 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13723 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00005 -0.00005 -3.08059 D80 0.06187 -0.00000 0.00000 -0.00005 -0.00005 0.06182 D81 0.07225 -0.00000 0.00000 -0.00005 -0.00005 0.07220 D82 -3.06852 -0.00000 0.00000 -0.00005 -0.00005 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.818884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234395 5.337686 7.762974 2 9 0 -0.207803 7.359434 1.446867 3 9 0 3.021738 10.099791 4.842643 4 8 0 2.778005 5.894570 5.090835 5 1 0 1.833370 5.707139 5.031708 6 7 0 4.858087 6.236920 1.509919 7 7 0 4.811940 8.239446 2.552733 8 7 0 4.709561 7.232496 3.448183 9 7 0 1.913367 7.710854 8.767357 10 7 0 -0.152260 9.184179 15.913783 11 6 0 4.902500 7.589926 1.410660 12 6 0 4.726648 6.050765 2.807209 13 6 0 4.458343 7.509259 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280507 7.344774 3.255836 17 6 0 0.549334 8.051921 2.318917 18 6 0 0.526645 9.444732 2.298551 19 6 0 1.345470 10.136874 3.167227 20 6 0 2.114411 9.440416 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246375 7.099553 7.624132 23 6 0 1.783852 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081136 26 6 0 1.071451 6.440555 12.146414 27 6 0 0.704644 6.915506 13.391568 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737170 9.179107 12.527205 30 6 0 1.103404 8.694037 11.286660 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010951 8.109758 0.473426 33 1 0 4.644226 5.110473 3.323692 34 1 0 1.264714 6.266218 3.222205 35 1 0 -0.175293 9.935744 1.632006 36 1 0 2.629785 8.888797 6.625502 37 1 0 1.621461 4.624660 9.985580 38 1 0 1.203390 5.376442 12.014757 39 1 0 0.550175 6.231382 14.212714 40 1 0 0.605575 10.239829 12.682332 41 1 0 1.261126 9.371727 10.461055 42 1 0 4.739387 8.538942 5.022763 43 1 0 5.050563 6.842228 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067178 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443822 4.554488 0.964864 0.000000 6 N 6.840546 5.189148 5.422269 4.155346 4.672535 7 N 6.496965 5.214900 3.451000 4.009650 4.629230 8 N 5.322985 5.310541 3.607582 2.866925 3.620323 9 N 2.596877 7.629707 4.726402 4.190859 4.239852 10 N 9.323482 14.581648 11.553473 11.685212 11.595348 11 C 7.248673 5.115626 4.649215 4.575084 5.106509 12 C 5.592800 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769894 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384743 6.577340 4.416873 4.349662 24 C 2.556178 8.525363 6.045845 4.883217 4.854746 25 C 3.983755 9.747534 7.049337 6.339126 6.286188 26 C 4.667259 10.814857 8.398732 7.279534 7.192875 27 C 6.042412 11.987724 9.412370 8.616456 8.521822 28 C 6.745812 12.197492 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069660 8.381694 8.332989 30 C 4.996058 10.016085 6.868879 7.002110 6.969852 31 C 8.168033 13.504362 10.512572 10.529585 10.444559 32 H 8.278354 5.361527 5.196851 5.586911 6.053721 33 H 5.056297 5.667670 5.461957 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033523 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150674 7.641181 5.187369 5.075187 38 H 4.375173 10.844539 8.778134 7.119590 7.019203 39 H 6.725655 12.837986 10.434148 9.396028 9.285057 40 H 7.133312 11.627293 8.204765 9.012855 8.976904 41 H 4.949786 9.352148 5.932654 6.575014 6.575293 42 H 4.902221 6.217151 2.327877 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796603 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132148 3.710230 3.436279 5.559801 12.870892 17 C 4.744899 4.273131 4.387959 6.599946 13.659964 18 C 5.447329 4.458821 4.869541 6.839209 13.634638 19 C 5.504070 3.999281 4.453252 6.129399 12.869558 20 C 4.924738 3.311679 3.460416 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796599 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278869 8.371227 2.431994 5.371732 26 C 11.292258 10.453037 9.461619 3.706819 4.818507 27 C 12.604966 11.666321 10.724307 4.845299 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125140 10.815582 10.099398 4.204244 3.501431 30 C 10.757311 9.499546 8.751125 2.823044 4.819460 31 C 14.391433 13.180071 12.394422 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622165 14.075218 34 H 3.980592 4.113956 3.584931 5.766839 13.099560 35 H 6.247489 5.347678 5.870932 7.760532 14.301557 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686009 3.330747 7.686279 38 H 11.155665 10.523703 9.440570 4.061916 5.615964 39 H 13.413394 12.575775 11.583516 5.805088 3.479377 40 H 12.606742 11.149162 10.543067 4.840771 3.482956 41 H 10.143371 8.742534 8.102369 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640116 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553494 2.557672 1.394227 17 C 4.470842 4.657576 4.681670 3.821365 2.387438 18 C 4.834952 5.423815 5.064633 4.347324 2.788703 19 C 4.714332 5.315850 4.402739 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219100 5.638880 4.715266 5.817287 24 C 8.978289 7.630363 5.692626 4.776313 5.735545 25 C 10.332508 9.055302 7.011593 6.142262 7.006708 26 C 11.456631 10.036590 8.126104 7.271987 8.210274 27 C 12.712947 11.355746 9.360293 8.528435 9.402713 28 C 12.953871 11.779712 9.619587 8.810673 9.554591 29 C 11.977189 10.962700 8.704440 7.910416 8.548423 30 C 10.638965 9.592490 7.365537 6.540515 7.221709 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274036 3.493370 3.788609 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663324 37 H 9.648175 7.950156 6.547646 5.658867 6.776454 38 H 11.446825 9.881650 8.164363 7.315459 8.345298 39 H 13.589737 12.147472 10.237266 9.412690 10.330591 40 H 12.350552 11.491281 9.156495 8.403660 8.920467 41 H 9.916858 9.034378 6.731678 5.930813 6.489248 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673128 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272723 23 C 6.412588 7.605927 8.200545 7.762835 6.632991 24 C 6.523797 7.609641 7.973389 7.367837 6.278664 25 C 7.825338 8.822349 9.066336 8.400006 7.389376 26 C 8.938887 9.972402 10.310300 9.714096 8.695065 27 C 10.161150 11.131899 11.379091 10.738949 9.776885 28 C 10.400106 11.269743 11.346629 10.612499 9.732242 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757834 12.579550 12.595314 11.841701 11.014331 32 H 4.716272 4.828583 5.022175 4.980112 4.792474 33 H 4.038726 5.140995 6.065574 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894461 2.681804 37 H 7.266687 8.466009 9.139045 8.772151 7.657688 38 H 8.977694 10.079449 10.555265 10.047920 8.986049 39 H 11.037491 12.032322 12.339913 11.742579 10.769491 40 H 9.884114 10.592000 10.414477 9.544384 8.797489 41 H 7.484925 8.279067 8.195808 7.334337 6.465831 42 H 4.063486 5.010441 5.097940 4.185102 2.940282 43 H 4.396269 5.620948 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605959 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274488 33 H 4.641714 5.310359 6.705440 7.293081 8.742451 34 H 3.872022 4.586400 6.223314 6.563964 7.929503 35 H 6.001622 7.057905 9.137987 8.878773 9.910481 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189524 4.830582 2.704524 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056707 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891521 7.085112 43 H 2.822328 3.551091 5.273403 5.467324 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432399 13.669270 13.856631 12.833640 11.512443 33 H 9.611153 10.960867 11.502314 10.794607 9.422750 34 H 8.928004 10.205450 10.584653 9.764541 8.423525 35 H 11.150044 12.173062 12.087961 10.959492 9.817802 36 H 6.237207 7.306141 7.293620 6.204544 4.908580 37 H 2.875620 4.205863 5.250781 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282716 9.431415 9.542932 8.529021 7.244365 43 H 7.790624 9.043866 9.407605 8.602457 7.276771 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998872 3.573114 0.000000 35 H 13.293208 5.619045 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682492 7.331704 6.968876 10.060723 38 H 4.567524 12.456760 9.351188 8.837671 11.423201 39 H 2.664813 14.566910 11.687108 11.013767 13.134794 40 H 2.667191 13.153020 11.410747 10.281929 11.082054 41 H 4.584259 10.742742 8.974721 7.876875 8.962897 42 H 10.865348 4.577599 3.827571 4.525554 6.132077 43 H 10.783310 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527472 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449418 10.359996 8.868507 43 H 3.377195 6.095174 7.739852 9.860267 9.135315 41 42 43 41 H 0.000000 42 H 6.508982 0.000000 43 H 6.764764 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066401202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714340202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000046 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.10D-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 -0.000000605 -0.000000159 -0.000000376 2 9 -0.000001834 0.000001788 0.000000727 3 9 0.000000338 0.000000020 0.000000151 4 8 -0.000001245 0.000000055 -0.000000478 5 1 -0.000001320 0.000000426 -0.000000194 6 7 -0.000002212 -0.000000204 -0.000001071 7 7 -0.000001164 -0.000000349 -0.000000733 8 7 -0.000001212 -0.000000443 -0.000000856 9 7 0.000000662 -0.000000207 0.000000081 10 7 0.000003484 -0.000000528 0.000001004 11 6 -0.000001749 -0.000000182 -0.000000869 12 6 -0.000001954 -0.000000326 -0.000001073 13 6 -0.000000675 -0.000000563 -0.000000746 14 6 -0.000000666 -0.000000048 -0.000000267 15 6 -0.000000705 0.000000480 0.000000085 16 6 -0.000001258 0.000000925 0.000000241 17 6 -0.000001272 0.000001353 0.000000584 18 6 -0.000000759 0.000001347 0.000000805 19 6 -0.000000203 0.000000953 0.000000664 20 6 -0.000000210 0.000000429 0.000000300 21 6 -0.000000050 -0.000000138 -0.000000083 22 6 0.000000050 -0.000000111 -0.000000122 23 6 -0.000000025 -0.000000257 -0.000000218 24 6 0.000000608 -0.000000246 0.000000021 25 6 0.000001224 -0.000000316 0.000000253 26 6 0.000001223 -0.000000415 0.000000190 27 6 0.000001804 -0.000000413 0.000000371 28 6 0.000002393 -0.000000424 0.000000649 29 6 0.000002391 -0.000000367 0.000000741 30 6 0.000001810 -0.000000263 0.000000525 31 6 0.000003026 -0.000000516 0.000000745 32 1 -0.000001848 -0.000000083 -0.000000826 33 1 -0.000002107 -0.000000392 -0.000001184 34 1 -0.000001687 0.000000940 0.000000079 35 1 -0.000000770 0.000001747 0.000001115 36 1 0.000000413 -0.000000145 0.000000055 37 1 -0.000000175 -0.000000277 -0.000000291 38 1 0.000000779 -0.000000442 -0.000000051 39 1 0.000001805 -0.000000531 0.000000288 40 1 0.000002868 -0.000000322 0.000000911 41 1 0.000001820 -0.000000216 0.000000566 42 1 -0.000000236 -0.000000701 -0.000000668 43 1 -0.000000754 -0.000000881 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001012 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 0.000000012 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= -1.86D-11 DEPred=-6.82D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.23447091D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88945 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07223 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06855 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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 0.000018 0.000004 NO Predicted change in Energy=-2.113877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234385 5.337686 7.762972 2 9 0 -0.207798 7.359447 1.446859 3 9 0 3.021744 10.099791 4.842646 4 8 0 2.777996 5.894571 5.090833 5 1 0 1.833360 5.707143 5.031705 6 7 0 4.858086 6.236913 1.509922 7 7 0 4.811945 8.239438 2.552736 8 7 0 4.709559 7.232489 3.448185 9 7 0 1.913365 7.710855 8.767357 10 7 0 -0.152254 9.184177 15.913786 11 6 0 4.902504 7.589919 1.410663 12 6 0 4.726643 6.050759 2.807211 13 6 0 4.458340 7.509253 4.837490 14 6 0 2.967652 7.287505 5.177276 15 6 0 2.070906 8.054735 4.158664 16 6 0 1.280508 7.344781 3.255831 17 6 0 0.549339 8.051931 2.318912 18 6 0 0.526655 9.444742 2.298546 19 6 0 1.345481 10.136881 3.167225 20 6 0 2.114417 9.440419 4.052143 21 6 0 2.615257 7.815125 6.503890 22 6 0 2.246370 7.099553 7.624131 23 6 0 1.783844 5.497919 9.376052 24 6 0 1.659223 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071481 6.440557 12.146422 27 6 0 0.704676 6.915508 13.391577 28 6 0 0.535426 8.288953 13.586161 29 6 0 0.737141 9.179104 12.527200 30 6 0 1.103374 8.694034 11.286654 31 6 0 0.155962 8.783330 14.871026 32 1 0 5.010960 8.109750 0.473429 33 1 0 4.644215 5.110467 3.323693 34 1 0 1.264711 6.266225 3.222200 35 1 0 -0.175278 9.935757 1.631999 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621449 4.624661 9.985579 38 1 0 1.203445 5.376446 12.014770 39 1 0 0.550232 6.231385 14.212729 40 1 0 0.605523 10.239823 12.682321 41 1 0 1.261072 9.371723 10.461043 42 1 0 4.739387 8.538935 5.022765 43 1 0 5.050557 6.842220 5.460675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067182 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554488 0.964864 0.000000 6 N 6.840545 5.189146 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451003 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629712 4.726401 4.190859 4.239853 10 N 9.323482 14.581656 11.553473 11.685212 11.595349 11 C 7.248672 5.115624 4.649218 4.575084 5.106510 12 C 5.592797 5.283174 4.841936 3.006085 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516649 3.609681 2.356730 2.456670 2.515913 16 C 5.025199 2.342573 3.624909 2.777195 2.478151 17 C 6.312234 1.346576 4.083596 4.159888 3.808673 18 C 7.045864 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652005 4.164047 2.855207 2.971541 23 C 1.682465 8.384749 6.577339 4.416873 4.349663 24 C 2.556178 8.525370 6.045844 4.883217 4.854748 25 C 3.983754 9.747541 7.049336 6.339125 6.286189 26 C 4.667259 10.814877 8.398729 7.279534 7.192881 27 C 6.042411 11.987743 9.412369 8.616456 8.521827 28 C 6.745811 12.197500 9.268762 9.106743 9.029346 29 C 6.300484 11.268452 8.069661 8.381694 8.332986 30 C 4.996058 10.016080 6.868881 7.002110 6.969848 31 C 8.168032 13.504371 10.512572 10.529585 10.444560 32 H 8.278354 5.361525 5.196855 5.586911 6.053722 33 H 5.056293 5.667667 5.461959 2.687076 3.342788 34 H 4.735089 2.552499 4.517659 2.433095 1.977434 35 H 8.033527 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150680 7.641180 5.187370 5.075188 38 H 4.375172 10.844568 8.778130 7.119590 7.019213 39 H 6.725655 12.838013 10.434145 9.396028 9.285065 40 H 7.133312 11.627281 8.204769 9.012854 8.976898 41 H 4.949786 9.352131 5.932658 6.575013 6.575285 42 H 4.902220 6.217149 2.327878 3.293076 4.057600 43 H 3.936371 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624189 12.016696 16 C 4.132147 3.710229 3.436278 5.559805 12.870897 17 C 4.744898 4.273130 4.387958 6.599950 13.659972 18 C 5.447328 4.458820 4.869540 6.839213 13.634646 19 C 5.504071 3.999282 4.453252 6.129402 12.869564 20 C 4.924739 3.311681 3.460417 5.026436 12.078992 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751061 24 C 8.858943 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292253 10.453031 9.461611 3.706819 4.818507 27 C 12.604961 11.666316 10.724300 4.845299 3.498961 28 C 12.989681 11.833323 11.014447 5.045174 2.586923 29 C 12.125143 10.815587 10.099402 4.204245 3.501431 30 C 10.757314 9.499552 8.751130 2.823045 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075215 34 H 3.980590 4.113954 3.584929 5.766843 13.099565 35 H 6.247488 5.347677 5.870931 7.760538 14.301567 36 H 6.177943 4.665932 4.142966 2.547222 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686277 38 H 11.155655 10.523692 9.440557 4.061914 5.615964 39 H 13.413386 12.575767 11.583506 5.805087 3.479377 40 H 12.606748 11.149171 10.543075 4.840772 3.482956 41 H 10.143378 8.742545 8.102380 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001487 3.235007 2.078150 4.640113 11.908885 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681669 3.821365 2.387438 18 C 4.834952 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598975 23 C 8.806244 7.219097 5.638877 4.715266 5.817289 24 C 8.978289 7.630361 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011591 6.142262 7.006710 26 C 11.456627 10.036583 8.126094 7.271985 8.210280 27 C 12.712943 11.355739 9.360285 8.528434 9.402719 28 C 12.953871 11.779710 9.619586 8.810673 9.554593 29 C 11.977193 10.962702 8.704445 7.910417 8.548423 30 C 10.638969 9.592493 7.365543 6.540516 7.221708 31 C 14.322545 13.186876 10.991159 10.203523 10.906538 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493367 3.788607 2.786636 2.173864 35 H 5.597840 6.364210 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950154 6.547644 5.658867 6.776457 38 H 11.446816 9.881638 8.164347 7.315456 8.345306 39 H 13.589731 12.147463 10.237253 9.412689 10.330599 40 H 12.350560 11.491287 9.156505 8.403662 8.920465 41 H 9.916866 9.034386 6.731691 5.930816 6.489243 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650866 6.067881 5.468178 4.272724 23 C 6.412593 7.605932 8.200550 7.762839 6.632993 24 C 6.523801 7.609646 7.973394 7.367841 6.278666 25 C 7.825343 8.822356 9.066342 8.400011 7.389378 26 C 8.938899 9.972418 10.310316 9.714106 8.695070 27 C 10.161161 11.131914 11.379106 10.738960 9.776891 28 C 10.400111 11.269750 11.346637 10.612504 9.732245 29 C 9.466692 10.272046 10.234267 9.428496 8.590214 30 C 8.145303 9.007755 9.037823 8.250185 7.342850 31 C 11.757839 12.579558 12.595322 11.841707 11.014334 32 H 4.716271 4.828583 5.022175 4.980114 4.792477 33 H 4.038724 5.140993 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843013 3.894462 2.681804 37 H 7.266691 8.466014 9.139050 8.772154 7.657690 38 H 8.977711 10.079472 10.555287 10.047934 8.986055 39 H 11.037507 12.032343 12.339934 11.742592 10.769498 40 H 9.884108 10.591992 10.414469 9.544380 8.797488 41 H 7.484915 8.279053 8.195795 7.334328 6.465827 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009230 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310357 6.705437 7.293078 8.742447 34 H 3.872023 4.586402 6.223318 6.563968 7.929508 35 H 6.001624 7.057908 9.137993 8.878780 9.910488 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189521 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462720 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891519 7.085110 43 H 2.822327 3.551089 5.273399 5.467320 6.788725 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432395 13.669267 13.856632 12.833645 11.512447 33 H 9.611145 10.960859 11.502311 10.794608 9.422752 34 H 8.928016 10.205462 10.584657 9.764539 8.423521 35 H 11.150063 12.173081 12.087971 10.959490 9.817799 36 H 6.237205 7.306140 7.293621 6.204547 4.908583 37 H 2.875619 4.205862 5.250778 5.290066 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282705 9.431406 9.542930 8.529028 7.244373 43 H 7.790609 9.043852 9.407601 8.602462 7.276778 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921890 4.153819 0.000000 34 H 11.969140 4.998870 3.573111 0.000000 35 H 13.293218 5.619044 7.026576 4.250620 0.000000 36 H 8.609273 6.642659 5.407001 4.508190 5.822334 37 H 6.581017 10.682492 7.331701 6.968880 10.060729 38 H 4.567524 12.456752 9.351174 8.837690 11.423227 39 H 2.664813 14.566904 11.687097 11.013783 13.134820 40 H 2.667191 13.153027 11.410751 10.281921 11.082045 41 H 4.584259 10.742750 8.974727 7.876864 8.962882 42 H 10.865347 4.577599 3.827571 4.525552 6.132075 43 H 10.783306 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589025 2.203980 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527477 6.311464 4.945257 4.291012 0.000000 41 H 4.100971 4.784406 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449400 10.359982 8.868520 43 H 3.377195 6.095171 7.739827 9.860248 9.135327 41 42 43 41 H 0.000000 42 H 6.509000 0.000000 43 H 6.764781 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065590817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713529818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1883 1795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 491. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3376 2679. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000599 -0.000000158 -0.000000387 2 9 -0.000001830 0.000001784 0.000000711 3 9 0.000000296 -0.000000021 0.000000107 4 8 -0.000001244 0.000000043 -0.000000459 5 1 -0.000001323 0.000000429 -0.000000194 6 7 -0.000002262 -0.000000186 -0.000001073 7 7 -0.000001122 -0.000000331 -0.000000742 8 7 -0.000001257 -0.000000436 -0.000000880 9 7 0.000000629 -0.000000199 0.000000094 10 7 0.000003486 -0.000000528 0.000000999 11 6 -0.000001752 -0.000000185 -0.000000874 12 6 -0.000001878 -0.000000352 -0.000001050 13 6 -0.000000694 -0.000000555 -0.000000742 14 6 -0.000000678 -0.000000034 -0.000000297 15 6 -0.000000695 0.000000488 0.000000102 16 6 -0.000001255 0.000000925 0.000000247 17 6 -0.000001291 0.000001334 0.000000593 18 6 -0.000000755 0.000001368 0.000000809 19 6 -0.000000186 0.000000927 0.000000686 20 6 -0.000000174 0.000000475 0.000000324 21 6 -0.000000040 -0.000000101 -0.000000115 22 6 0.000000038 -0.000000151 -0.000000106 23 6 -0.000000024 -0.000000244 -0.000000208 24 6 0.000000620 -0.000000255 0.000000056 25 6 0.000001226 -0.000000317 0.000000234 26 6 0.000001219 -0.000000414 0.000000170 27 6 0.000001799 -0.000000457 0.000000356 28 6 0.000002396 -0.000000420 0.000000641 29 6 0.000002411 -0.000000346 0.000000715 30 6 0.000001826 -0.000000278 0.000000516 31 6 0.000003006 -0.000000494 0.000000809 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002103 -0.000000390 -0.000001187 34 1 -0.000001689 0.000000931 0.000000074 35 1 -0.000000777 0.000001750 0.000001113 36 1 0.000000415 -0.000000142 0.000000058 37 1 -0.000000169 -0.000000279 -0.000000299 38 1 0.000000764 -0.000000437 -0.000000046 39 1 0.000001800 -0.000000537 0.000000296 40 1 0.000002870 -0.000000313 0.000000915 41 1 0.000001826 -0.000000214 0.000000570 42 1 -0.000000232 -0.000000702 -0.000000672 43 1 -0.000000751 -0.000000891 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000006 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -3.18D-11 DEPred=-2.11D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.88494677D-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= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08056 -0.00000 0.00000 -0.00002 -0.00002 -3.08058 D80 0.06185 -0.00000 0.00000 -0.00001 -0.00001 0.06184 D81 0.07223 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.263727D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359440 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833365 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811942 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318914 18 6 0 0.526650 9.444736 2.298548 19 6 0 1.345475 10.136878 3.167226 20 6 0 2.114414 9.440417 4.052142 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783848 5.497919 9.376052 24 6 0 1.659224 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071465 6.440556 12.146417 27 6 0 0.704658 6.915507 13.391573 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737157 9.179106 12.527203 30 6 0 1.103390 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935750 1.632002 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203415 5.376444 12.014763 39 1 0 0.550201 6.231383 14.212721 40 1 0 0.605552 10.239826 12.682327 41 1 0 1.261102 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050560 6.842224 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554488 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866924 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649217 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083596 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687076 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844553 8.778132 7.119590 7.019207 39 H 6.725655 12.837999 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932656 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853657 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273130 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815585 10.099400 4.204245 3.501431 30 C 10.757312 9.499549 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155660 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402716 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164356 7.315457 8.345302 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350556 11.491284 9.156500 8.403661 8.920466 41 H 9.916862 9.034382 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650865 6.067880 5.468177 4.272723 23 C 6.412591 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825340 8.822353 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310308 9.714101 8.695067 27 C 10.161155 11.131906 11.379098 10.738954 9.776888 28 C 10.400109 11.269747 11.346633 10.612502 9.732243 29 C 9.466693 10.272048 10.234269 9.428497 8.590214 30 C 8.145305 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014333 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139048 8.772152 7.657689 38 H 8.977702 10.079460 10.555276 10.047927 8.986052 39 H 11.037498 12.032332 12.339923 11.742585 10.769495 40 H 9.884111 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279061 8.195803 7.334333 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057907 9.137990 8.878777 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502312 10.794607 9.422751 34 H 8.928009 10.205456 10.584655 9.764541 8.423523 35 H 11.150053 12.173071 12.087966 10.959492 9.817801 36 H 6.237207 7.306140 7.293621 6.204546 4.908582 37 H 2.875619 4.205863 5.250779 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244369 43 H 7.790617 9.043859 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968878 10.060726 38 H 4.567524 12.456756 9.351181 8.837680 11.423213 39 H 2.664813 14.566907 11.687103 11.013775 13.134806 40 H 2.667191 13.153023 11.410749 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876870 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311465 4.945257 4.291012 0.000000 41 H 4.100968 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449409 10.359990 8.868513 43 H 3.377195 6.095172 7.739840 9.860258 9.135320 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764772 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066083510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714022508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 Conv=0.81D-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 -0.000000617 -0.000000168 -0.000000329 2 9 -0.000001834 0.000001781 0.000000713 3 9 0.000000311 0.000000005 0.000000131 4 8 -0.000001247 0.000000046 -0.000000469 5 1 -0.000001316 0.000000429 -0.000000197 6 7 -0.000002235 -0.000000191 -0.000001066 7 7 -0.000001139 -0.000000330 -0.000000744 8 7 -0.000001238 -0.000000447 -0.000000853 9 7 0.000000646 -0.000000286 0.000000123 10 7 0.000003495 -0.000000541 0.000000970 11 6 -0.000001751 -0.000000194 -0.000000875 12 6 -0.000001919 -0.000000342 -0.000001076 13 6 -0.000000680 -0.000000556 -0.000000736 14 6 -0.000000690 -0.000000042 -0.000000255 15 6 -0.000000673 0.000000432 0.000000121 16 6 -0.000001255 0.000000929 0.000000240 17 6 -0.000001302 0.000001302 0.000000578 18 6 -0.000000820 0.000001234 0.000000743 19 6 -0.000000189 0.000001240 0.000000673 20 6 -0.000000123 0.000000346 0.000000378 21 6 -0.000000060 -0.000000136 -0.000000055 22 6 0.000000046 -0.000000089 -0.000000117 23 6 -0.000000021 -0.000000215 -0.000000241 24 6 0.000000619 -0.000000209 -0.000000014 25 6 0.000001230 -0.000000333 0.000000238 26 6 0.000001240 -0.000000393 0.000000123 27 6 0.000001825 -0.000000537 0.000000339 28 6 0.000002410 -0.000000444 0.000000589 29 6 0.000002411 -0.000000299 0.000000640 30 6 0.000001823 -0.000000317 0.000000497 31 6 0.000002962 -0.000000436 0.000000957 32 1 -0.000001848 -0.000000081 -0.000000826 33 1 -0.000002106 -0.000000390 -0.000001184 34 1 -0.000001688 0.000000936 0.000000076 35 1 -0.000000777 0.000001766 0.000001103 36 1 0.000000415 -0.000000160 0.000000050 37 1 -0.000000164 -0.000000250 -0.000000318 38 1 0.000000775 -0.000000422 -0.000000035 39 1 0.000001805 -0.000000533 0.000000316 40 1 0.000002856 -0.000000303 0.000000926 41 1 0.000001811 -0.000000219 0.000000582 42 1 -0.000000233 -0.000000701 -0.000000672 43 1 -0.000000755 -0.000000884 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003495 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000029 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 Trust test= 0.00D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-8.51506920D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 -0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00004 0.00004 -3.08054 D80 0.06184 0.00000 0.00000 0.00004 0.00004 0.06188 D81 0.07221 0.00000 0.00000 0.00004 0.00004 0.07225 D82 -3.06856 0.00000 0.00000 0.00004 0.00004 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.925590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234376 5.337686 7.762970 2 9 0 -0.207792 7.359460 1.446850 3 9 0 3.021748 10.099791 4.842650 4 8 0 2.777987 5.894571 5.090832 5 1 0 1.833350 5.707147 5.031702 6 7 0 4.858084 6.236906 1.509925 7 7 0 4.811949 8.239432 2.552739 8 7 0 4.709558 7.232483 3.448188 9 7 0 1.913362 7.710855 8.767357 10 7 0 -0.152248 9.184174 15.913790 11 6 0 4.902509 7.589912 1.410666 12 6 0 4.726638 6.050752 2.807214 13 6 0 4.458337 7.509248 4.837492 14 6 0 2.967647 7.287504 5.177276 15 6 0 2.070906 8.054739 4.158662 16 6 0 1.280508 7.344788 3.255827 17 6 0 0.549344 8.051941 2.318906 18 6 0 0.526665 9.444752 2.298541 19 6 0 1.345491 10.136888 3.167223 20 6 0 2.114422 9.440423 4.052142 21 6 0 2.615253 7.815125 6.503890 22 6 0 2.246364 7.099553 7.624130 23 6 0 1.783838 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071510 6.440559 12.146429 27 6 0 0.704707 6.915509 13.391586 28 6 0 0.535429 8.288951 13.586163 29 6 0 0.737114 9.179101 12.527195 30 6 0 1.103345 8.694032 11.286648 31 6 0 0.155966 8.783328 14.871029 32 1 0 5.010969 8.109742 0.473432 33 1 0 4.644205 5.110460 3.323696 34 1 0 1.264709 6.266232 3.222194 35 1 0 -0.175264 9.935769 1.631992 36 1 0 2.629782 8.888797 6.625503 37 1 0 1.621439 4.624662 9.985578 38 1 0 1.203499 5.376450 12.014783 39 1 0 0.550287 6.231387 14.212743 40 1 0 0.605474 10.239818 12.682311 41 1 0 1.261021 9.371719 10.461032 42 1 0 4.739387 8.538929 5.022768 43 1 0 5.050551 6.842213 5.460679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067186 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785166 4.443823 4.554487 0.964864 0.000000 6 N 6.840542 5.189144 5.422275 4.155346 4.672535 7 N 6.496963 5.214897 3.451007 4.009650 4.629231 8 N 5.322981 5.310537 3.607586 2.866924 3.620323 9 N 2.596878 7.629717 4.726400 4.190859 4.239854 10 N 9.323481 14.581666 11.553473 11.685212 11.595350 11 C 7.248670 5.115622 4.649222 4.575084 5.106510 12 C 5.592794 5.283172 4.841938 3.006084 3.665723 13 C 4.268501 5.769891 2.962216 2.344129 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516651 3.609681 2.356730 2.456670 2.515913 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312238 1.346576 4.083596 4.159888 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617524 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652009 4.164046 2.855206 2.971542 23 C 1.682465 8.384756 6.577337 4.416872 4.349665 24 C 2.556178 8.525376 6.045842 4.883217 4.854750 25 C 3.983754 9.747549 7.049335 6.339125 6.286191 26 C 4.667258 10.814896 8.398726 7.279534 7.192888 27 C 6.042410 11.987762 9.412366 8.616456 8.521832 28 C 6.745810 12.197509 9.268762 9.106743 9.029347 29 C 6.300484 11.268450 8.069663 8.381693 8.332983 30 C 4.996057 10.016076 6.868882 7.002109 6.969845 31 C 8.168031 13.504380 10.512572 10.529585 10.444561 32 H 8.278353 5.361524 5.196860 5.586911 6.053722 33 H 5.056289 5.667665 5.461960 2.687074 3.342787 34 H 4.735092 2.552499 4.517658 2.433095 1.977435 35 H 8.033531 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099930 2.190596 3.367873 3.646560 37 H 2.413313 9.150687 7.641179 5.187370 5.075191 38 H 4.375171 10.844596 8.778125 7.119590 7.019223 39 H 6.725654 12.838039 10.434142 9.396028 9.285073 40 H 7.133311 11.627271 8.204772 9.012854 8.976893 41 H 4.949786 9.352115 5.932661 6.575012 6.575277 42 H 4.902218 6.217147 2.327878 3.293076 4.057600 43 H 3.936367 6.635400 3.887134 2.489851 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028358 0.000000 10 N 15.532583 14.284729 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205074 1.344480 6.796599 14.331929 13 C 3.584879 2.424522 1.438707 4.686297 12.113927 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182204 2.853657 4.624191 12.016699 16 C 4.132146 3.710229 3.436276 5.559808 12.870903 17 C 4.744896 4.273129 4.387957 6.599955 13.659980 18 C 5.447328 4.458820 4.869539 6.839218 13.634655 19 C 5.504073 3.999284 4.453253 6.129405 12.869570 20 C 4.924741 3.311683 3.460417 5.026438 12.078996 21 C 5.697434 4.540607 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850101 1.338487 8.877919 23 C 8.477796 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336339 6.839416 25 C 10.277902 9.278867 8.371223 2.431994 5.371732 26 C 11.292247 10.453025 9.461603 3.706818 4.818507 27 C 12.604956 11.666311 10.724293 4.845298 3.498961 28 C 12.989679 11.833323 11.014445 5.045174 2.586923 29 C 12.125145 10.815592 10.099405 4.204246 3.501431 30 C 10.757316 9.499557 8.751134 2.823046 4.819460 31 C 14.391431 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316184 33 H 2.145784 3.226914 2.126675 6.622160 14.075211 34 H 3.980588 4.113953 3.584927 5.766846 13.099570 35 H 6.247487 5.347676 5.870929 7.760543 14.301579 36 H 6.177944 4.665934 4.142966 2.547222 9.700475 37 H 9.214765 8.859628 7.686005 3.330747 7.686275 38 H 11.155646 10.523681 9.440543 4.061912 5.615965 39 H 13.413379 12.575759 11.583495 5.805086 3.479377 40 H 12.606753 11.149180 10.543083 4.840774 3.482956 41 H 10.143384 8.742555 8.102389 2.460194 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956538 43 H 4.001487 3.235006 2.078150 4.640109 11.908880 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708313 3.553492 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714336 5.315851 4.402738 3.845867 2.417546 20 C 4.263240 4.456836 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419468 22 C 6.775153 5.518552 3.581344 2.557864 3.598977 23 C 8.806242 7.219093 5.638874 4.715265 5.817291 24 C 8.978287 7.630358 5.692620 4.776312 5.735550 25 C 10.332506 9.055296 7.011588 6.142261 7.006713 26 C 11.456622 10.036575 8.126085 7.271984 8.210286 27 C 12.712938 11.355732 9.360277 8.528433 9.402724 28 C 12.953871 11.779707 9.619583 8.810673 9.554596 29 C 11.977197 10.962704 8.704449 7.910418 8.548423 30 C 10.638973 9.592496 7.365547 6.540517 7.221707 31 C 14.322545 13.186874 10.991157 10.203523 10.906541 32 H 1.077216 3.125191 4.439709 5.193976 4.714649 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274032 3.493364 3.788606 2.786636 2.173864 35 H 5.597840 6.364208 6.134614 5.427729 3.868801 36 H 5.834973 5.199099 2.905813 2.185326 2.663325 37 H 9.648173 7.950151 6.547642 5.658867 6.776459 38 H 11.446807 9.881625 8.164331 7.315453 8.345314 39 H 13.589724 12.147453 10.237241 9.412687 10.330607 40 H 12.350566 11.491292 9.156514 8.403664 8.920463 41 H 9.916874 9.034392 6.731703 5.930818 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794262 2.387572 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542975 4.673131 4.970195 4.258665 2.983872 22 C 4.480523 5.650869 6.067884 5.468180 4.272725 23 C 6.412597 7.605938 8.200555 7.762842 6.632995 24 C 6.523805 7.609652 7.973399 7.367845 6.278667 25 C 7.825347 8.822362 9.066349 8.400015 7.389381 26 C 8.938910 9.972433 10.310331 9.714116 8.695075 27 C 10.161173 11.131929 11.379121 10.738970 9.776896 28 C 10.400116 11.269758 11.346645 10.612510 9.732248 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007752 9.037820 8.250183 7.342850 31 C 11.757845 12.579566 12.595330 11.841713 11.014338 32 H 4.716271 4.828582 5.022176 4.980117 4.792479 33 H 4.038722 5.140991 6.065571 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871890 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855443 4.843014 3.894462 2.681804 37 H 7.266695 8.466019 9.139055 8.772158 7.657692 38 H 8.977728 10.079494 10.555308 10.047948 8.986062 39 H 11.037522 12.032363 12.339954 11.742606 10.769505 40 H 9.884102 10.591984 10.414462 9.544376 8.797487 41 H 7.484905 8.279040 8.195783 7.334321 6.465824 42 H 4.063483 5.010438 5.097936 4.185099 2.940280 43 H 4.396268 5.620946 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203213 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495589 7.732787 9.823065 9.943980 11.274489 33 H 4.641712 5.310355 6.705432 7.293074 8.742443 34 H 3.872024 4.586405 6.223323 6.563973 7.929513 35 H 6.001625 7.057912 9.137999 8.878787 9.910497 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189517 4.830578 2.704525 2.735813 2.158879 39 H 8.136259 6.858586 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891516 7.085107 43 H 2.822326 3.551086 5.273394 5.467315 6.788720 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856633 12.833649 11.512452 33 H 9.611136 10.960851 11.502307 10.794609 9.422753 34 H 8.928028 10.205473 10.584662 9.764537 8.423518 35 H 11.150082 12.173100 12.087981 10.959490 9.817796 36 H 6.237203 7.306138 7.293622 6.204550 4.908586 37 H 2.875619 4.205861 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282694 9.431397 9.542928 8.529035 7.244380 43 H 7.790594 9.043839 9.407596 8.602467 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921886 4.153819 0.000000 34 H 11.969145 4.998869 3.573108 0.000000 35 H 13.293229 5.619044 7.026574 4.250620 0.000000 36 H 8.609274 6.642661 5.407000 4.508190 5.822335 37 H 6.581014 10.682491 7.331697 6.968885 10.060735 38 H 4.567524 12.456745 9.351161 8.837707 11.423253 39 H 2.664813 14.566899 11.687086 11.013799 13.134845 40 H 2.667191 13.153035 11.410755 10.281915 11.082037 41 H 4.584259 10.742757 8.974732 7.876854 8.962868 42 H 10.865345 4.577599 3.827571 4.525551 6.132073 43 H 10.783301 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589021 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527481 6.311461 4.945258 4.291012 0.000000 41 H 4.100976 4.784403 4.287147 4.943902 2.473342 42 H 2.672377 7.047877 8.449382 10.359968 8.868532 43 H 3.377195 6.095166 7.739803 9.860229 9.135338 41 42 43 41 H 0.000000 42 H 6.509016 0.000000 43 H 6.764796 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064870650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712809650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2008 740. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000585 -0.000000167 -0.000000426 2 9 -0.000001815 0.000001799 0.000000729 3 9 0.000000306 -0.000000021 0.000000102 4 8 -0.000001216 0.000000047 -0.000000449 5 1 -0.000001354 0.000000418 -0.000000192 6 7 -0.000002272 -0.000000173 -0.000001086 7 7 -0.000001117 -0.000000348 -0.000000738 8 7 -0.000001258 -0.000000420 -0.000000874 9 7 0.000000630 -0.000000113 0.000000058 10 7 0.000003489 -0.000000532 0.000000990 11 6 -0.000001756 -0.000000184 -0.000000883 12 6 -0.000001863 -0.000000346 -0.000001036 13 6 -0.000000711 -0.000000573 -0.000000765 14 6 -0.000000645 0.000000011 -0.000000345 15 6 -0.000000717 0.000000470 0.000000094 16 6 -0.000001264 0.000000927 0.000000246 17 6 -0.000001280 0.000001429 0.000000594 18 6 -0.000000683 0.000001459 0.000000891 19 6 -0.000000258 0.000000634 0.000000614 20 6 -0.000000221 0.000000589 0.000000285 21 6 -0.000000020 -0.000000087 -0.000000181 22 6 0.000000020 -0.000000202 -0.000000067 23 6 -0.000000027 -0.000000273 -0.000000187 24 6 0.000000612 -0.000000302 0.000000099 25 6 0.000001223 -0.000000300 0.000000244 26 6 0.000001206 -0.000000413 0.000000202 27 6 0.000001786 -0.000000418 0.000000369 28 6 0.000002395 -0.000000425 0.000000645 29 6 0.000002410 -0.000000366 0.000000753 30 6 0.000001829 -0.000000261 0.000000526 31 6 0.000003015 -0.000000507 0.000000775 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002098 -0.000000399 -0.000001183 34 1 -0.000001687 0.000000929 0.000000072 35 1 -0.000000755 0.000001725 0.000001142 36 1 0.000000412 -0.000000110 0.000000067 37 1 -0.000000172 -0.000000312 -0.000000278 38 1 0.000000758 -0.000000458 -0.000000052 39 1 0.000001795 -0.000000533 0.000000289 40 1 0.000002876 -0.000000315 0.000000915 41 1 0.000001835 -0.000000207 0.000000561 42 1 -0.000000229 -0.000000696 -0.000000668 43 1 -0.000000746 -0.000000898 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000028 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= 3.87D-11 DEPred=-4.93D-12 R=-7.85D+00 Trust test=-7.85D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-9.67469880D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 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2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00005 -0.00005 -3.08059 D80 0.06188 -0.00000 0.00000 -0.00005 -0.00005 0.06183 D81 0.07225 -0.00000 0.00000 -0.00005 -0.00005 0.07220 D82 -3.06852 -0.00000 0.00000 -0.00005 -0.00005 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.065611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337686 7.762973 2 9 0 -0.207802 7.359435 1.446865 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778004 5.894570 5.090835 5 1 0 1.833368 5.707139 5.031707 6 7 0 4.858087 6.236919 1.509920 7 7 0 4.811941 8.239445 2.552734 8 7 0 4.709561 7.232495 3.448183 9 7 0 1.913367 7.710854 8.767357 10 7 0 -0.152259 9.184179 15.913783 11 6 0 4.902500 7.589925 1.410660 12 6 0 4.726648 6.050765 2.807209 13 6 0 4.458342 7.509258 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280507 7.344775 3.255835 17 6 0 0.549335 8.051922 2.318916 18 6 0 0.526646 9.444733 2.298550 19 6 0 1.345472 10.136875 3.167227 20 6 0 2.114412 9.440416 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246374 7.099553 7.624131 23 6 0 1.783851 5.497918 9.376053 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071455 6.440555 12.146415 27 6 0 0.704648 6.915507 13.391570 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737166 9.179107 12.527205 30 6 0 1.103400 8.694037 11.286659 31 6 0 0.155959 8.783332 14.871024 32 1 0 5.010953 8.109757 0.473427 33 1 0 4.644224 5.110472 3.323692 34 1 0 1.264714 6.266219 3.222204 35 1 0 -0.175290 9.935745 1.632005 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203397 5.376442 12.014759 39 1 0 0.550183 6.231382 14.212716 40 1 0 0.605568 10.239828 12.682331 41 1 0 1.261119 9.371727 10.461054 42 1 0 4.739387 8.538941 5.022764 43 1 0 5.050562 6.842227 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554488 0.964864 0.000000 6 N 6.840546 5.189147 5.422269 4.155346 4.672535 7 N 6.496965 5.214900 3.451000 4.009650 4.629230 8 N 5.322985 5.310541 3.607582 2.866925 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239852 10 N 9.323482 14.581649 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649215 4.575085 5.106509 12 C 5.592800 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769894 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045845 4.883217 4.854747 25 C 3.983755 9.747535 7.049337 6.339125 6.286188 26 C 4.667259 10.814860 8.398731 7.279534 7.192877 27 C 6.042412 11.987727 9.412370 8.616456 8.521823 28 C 6.745812 12.197494 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069660 8.381694 8.332989 30 C 4.996058 10.016085 6.868879 7.002110 6.969852 31 C 8.168032 13.504364 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196852 5.586911 6.053721 33 H 5.056296 5.667669 5.461957 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150675 7.641181 5.187369 5.075187 38 H 4.375173 10.844544 8.778133 7.119590 7.019205 39 H 6.725655 12.837990 10.434147 9.396028 9.285059 40 H 7.133312 11.627292 8.204765 9.012854 8.976903 41 H 4.949786 9.352146 5.932654 6.575014 6.575292 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132148 3.710230 3.436279 5.559802 12.870893 17 C 4.744898 4.273131 4.387959 6.599947 13.659965 18 C 5.447329 4.458821 4.869541 6.839210 13.634639 19 C 5.504070 3.999282 4.453252 6.129400 12.869559 20 C 4.924738 3.311680 3.460416 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292258 10.453036 9.461618 3.706819 4.818507 27 C 12.604965 11.666321 10.724306 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125140 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113956 3.584930 5.766840 13.099561 35 H 6.247488 5.347677 5.870931 7.760533 14.301559 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686009 3.330747 7.686279 38 H 11.155664 10.523702 9.440568 4.061916 5.615964 39 H 13.413393 12.575774 11.583515 5.805088 3.479377 40 H 12.606743 11.149163 10.543068 4.840771 3.482956 41 H 10.143372 8.742536 8.102371 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681670 3.821365 2.387438 18 C 4.834952 5.423815 5.064633 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219099 5.638879 4.715266 5.817287 24 C 8.978289 7.630363 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456631 10.036589 8.126102 7.271987 8.210275 27 C 12.712946 11.355745 9.360292 8.528435 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638965 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186878 10.991160 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663324 37 H 9.648175 7.950156 6.547646 5.658867 6.776455 38 H 11.446824 9.881648 8.164361 7.315458 8.345299 39 H 13.589736 12.147471 10.237264 9.412690 10.330593 40 H 12.350553 11.491282 9.156496 8.403660 8.920467 41 H 9.916859 9.034379 6.731680 5.930813 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480519 5.650863 6.067879 5.468176 4.272723 23 C 6.412589 7.605928 8.200546 7.762836 6.632992 24 C 6.523797 7.609642 7.973389 7.367838 6.278664 25 C 7.825339 8.822351 9.066337 8.400007 7.389376 26 C 8.938889 9.972404 10.310303 9.714097 8.695066 27 C 10.161152 11.131901 11.379093 10.738951 9.776886 28 C 10.400107 11.269745 11.346631 10.612500 9.732242 29 C 9.466694 10.272049 10.234269 9.428497 8.590213 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757835 12.579552 12.595315 11.841702 11.014331 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894461 2.681804 37 H 7.266688 8.466010 9.139046 8.772151 7.657689 38 H 8.977696 10.079452 10.555269 10.047922 8.986050 39 H 11.037494 12.032325 12.339916 11.742581 10.769492 40 H 9.884113 10.591999 10.414476 9.544384 8.797489 41 H 7.484924 8.279065 8.195807 7.334336 6.465831 42 H 4.063486 5.010441 5.097939 4.185102 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274488 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586400 6.223315 6.563965 7.929505 35 H 6.001623 7.057905 9.137988 8.878774 9.910482 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891521 7.085111 43 H 2.822328 3.551091 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432399 13.669269 13.856631 12.833641 11.512444 33 H 9.611152 10.960866 11.502314 10.794607 9.422750 34 H 8.928006 10.205452 10.584654 9.764541 8.423524 35 H 11.150047 12.173065 12.087963 10.959492 9.817802 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282714 9.431414 9.542931 8.529022 7.244366 43 H 7.790622 9.043864 9.407604 8.602457 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969136 4.998871 3.573114 0.000000 35 H 13.293209 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682492 7.331704 6.968877 10.060724 38 H 4.567524 12.456759 9.351186 8.837674 11.423205 39 H 2.664813 14.566909 11.687107 11.013770 13.134798 40 H 2.667191 13.153021 11.410747 10.281928 11.082053 41 H 4.584259 10.742743 8.974722 7.876874 8.962895 42 H 10.865347 4.577599 3.827571 4.525553 6.132077 43 H 10.783309 5.145953 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311467 4.945257 4.291012 0.000000 41 H 4.100966 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449415 10.359994 8.868508 43 H 3.377195 6.095173 7.739848 9.860264 9.135317 41 42 43 41 H 0.000000 42 H 6.508985 0.000000 43 H 6.764766 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066240770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714179770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000047 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2857 1721. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1932 1816. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000167 -0.000000392 2 9 -0.000001829 0.000001795 0.000000737 3 9 0.000000323 0.000000002 0.000000142 4 8 -0.000001236 0.000000051 -0.000000486 5 1 -0.000001321 0.000000435 -0.000000192 6 7 -0.000002213 -0.000000208 -0.000001062 7 7 -0.000001163 -0.000000323 -0.000000740 8 7 -0.000001217 -0.000000450 -0.000000866 9 7 0.000000654 -0.000000204 0.000000115 10 7 0.000003486 -0.000000530 0.000000997 11 6 -0.000001749 -0.000000188 -0.000000856 12 6 -0.000001954 -0.000000336 -0.000001083 13 6 -0.000000674 -0.000000561 -0.000000741 14 6 -0.000000661 -0.000000087 -0.000000296 15 6 -0.000000701 0.000000512 0.000000090 16 6 -0.000001282 0.000000909 0.000000215 17 6 -0.000001268 0.000001350 0.000000581 18 6 -0.000000740 0.000001384 0.000000821 19 6 -0.000000187 0.000000845 0.000000690 20 6 -0.000000215 0.000000510 0.000000276 21 6 -0.000000046 -0.000000121 -0.000000083 22 6 0.000000044 -0.000000124 -0.000000116 23 6 -0.000000033 -0.000000239 -0.000000195 24 6 0.000000607 -0.000000252 0.000000028 25 6 0.000001226 -0.000000323 0.000000247 26 6 0.000001233 -0.000000412 0.000000164 27 6 0.000001817 -0.000000471 0.000000358 28 6 0.000002400 -0.000000429 0.000000621 29 6 0.000002396 -0.000000332 0.000000697 30 6 0.000001812 -0.000000280 0.000000512 31 6 0.000002999 -0.000000482 0.000000836 32 1 -0.000001849 -0.000000083 -0.000000823 33 1 -0.000002109 -0.000000390 -0.000001184 34 1 -0.000001685 0.000000935 0.000000085 35 1 -0.000000775 0.000001745 0.000001113 36 1 0.000000413 -0.000000127 0.000000056 37 1 -0.000000173 -0.000000274 -0.000000296 38 1 0.000000780 -0.000000436 -0.000000049 39 1 0.000001805 -0.000000534 0.000000301 40 1 0.000002864 -0.000000315 0.000000916 41 1 0.000001817 -0.000000216 0.000000569 42 1 -0.000000238 -0.000000692 -0.000000666 43 1 -0.000000755 -0.000000885 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 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 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= -6.82D-12 DEPred=-7.07D-12 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.91145448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88945 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00004 0.07224 D82 -3.06857 0.00000 0.00000 0.00004 0.00004 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.291833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234380 5.337686 7.762971 2 9 0 -0.207795 7.359455 1.446855 3 9 0 3.021748 10.099791 4.842648 4 8 0 2.777991 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236909 1.509923 7 7 0 4.811947 8.239434 2.552737 8 7 0 4.709558 7.232485 3.448187 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184175 15.913788 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255829 17 6 0 0.549342 8.051937 2.318909 18 6 0 0.526661 9.444748 2.298544 19 6 0 1.345487 10.136885 3.167224 20 6 0 2.114421 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783840 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071498 6.440558 12.146426 27 6 0 0.704694 6.915509 13.391582 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737124 9.179102 12.527196 30 6 0 1.103356 8.694033 11.286650 31 6 0 0.155964 8.783329 14.871028 32 1 0 5.010964 8.109746 0.473431 33 1 0 4.644209 5.110463 3.323694 34 1 0 1.264709 6.266229 3.222197 35 1 0 -0.175270 9.935765 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621443 4.624661 9.985578 38 1 0 1.203477 5.376449 12.014778 39 1 0 0.550264 6.231386 14.212737 40 1 0 0.605493 10.239820 12.682315 41 1 0 1.261041 9.371721 10.461036 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050554 6.842215 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581661 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384753 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045843 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814887 8.398728 7.279534 7.192885 27 C 6.042411 11.987753 9.412368 8.616456 8.521830 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268449 8.069663 8.381694 8.332983 30 C 4.996058 10.016076 6.868882 7.002110 6.969845 31 C 8.168031 13.504375 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196857 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517659 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844584 8.778127 7.119590 7.019219 39 H 6.725654 12.838027 10.434144 9.396029 9.285070 40 H 7.133311 11.627274 8.204771 9.012854 8.976894 41 H 4.949786 9.352120 5.932660 6.575013 6.575280 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016698 16 C 4.132146 3.710229 3.436277 5.559806 12.870900 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924740 3.311682 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834334 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461607 3.706818 4.818507 27 C 12.604958 11.666314 10.724296 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499555 8.751133 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113953 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155650 10.523686 9.440549 4.061913 5.615965 39 H 13.413383 12.575762 11.583500 5.805087 3.479377 40 H 12.606751 11.149176 10.543080 4.840773 3.482956 41 H 10.143381 8.742551 8.102386 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235006 2.078150 4.640111 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817290 24 C 8.978288 7.630359 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036579 8.126089 7.271985 8.210283 27 C 12.712940 11.355736 9.360281 8.528433 9.402722 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274033 3.493365 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446811 9.881631 8.164338 7.315454 8.345311 39 H 13.589727 12.147458 10.237247 9.412688 10.330603 40 H 12.350564 11.491291 9.156511 8.403663 8.920463 41 H 9.916871 9.034390 6.731699 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762840 6.632994 24 C 6.523803 7.609649 7.973397 7.367842 6.278667 25 C 7.825345 8.822359 9.066346 8.400013 7.389380 26 C 8.938905 9.972426 10.310324 9.714112 8.695073 27 C 10.161167 11.131922 11.379114 10.738965 9.776894 28 C 10.400113 11.269754 11.346641 10.612507 9.732247 29 C 9.466691 10.272044 10.234266 9.428496 8.590214 30 C 8.145301 9.007752 9.037820 8.250183 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977720 10.079484 10.555299 10.047942 8.986059 39 H 11.037515 12.032354 12.339945 11.742600 10.769502 40 H 9.884103 10.591986 10.414463 9.544377 8.797487 41 H 7.484908 8.279044 8.195787 7.334323 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175676 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611140 10.960855 11.502309 10.794609 9.422753 34 H 8.928022 10.205468 10.584659 9.764537 8.423518 35 H 11.150073 12.173091 12.087975 10.959488 9.817796 36 H 6.237204 7.306139 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282699 9.431401 9.542930 8.529033 7.244378 43 H 7.790601 9.043845 9.407599 8.602466 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998870 3.573110 0.000000 35 H 13.293223 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682491 7.331700 6.968883 10.060732 38 H 4.567524 12.456748 9.351167 8.837700 11.423242 39 H 2.664813 14.566901 11.687092 11.013792 13.134833 40 H 2.667191 13.153031 11.410754 10.281917 11.082038 41 H 4.584259 10.742754 8.974731 7.876857 8.962872 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100974 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449389 10.359975 8.868528 43 H 3.377195 6.095169 7.739814 9.860237 9.135335 41 42 43 41 H 0.000000 42 H 6.509010 0.000000 43 H 6.764791 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065241000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713179996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3196 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000153 -0.000000368 2 9 -0.000001840 0.000001772 0.000000694 3 9 0.000000323 -0.000000005 0.000000124 4 8 -0.000001239 0.000000061 -0.000000449 5 1 -0.000001329 0.000000420 -0.000000193 6 7 -0.000002272 -0.000000168 -0.000001085 7 7 -0.000001115 -0.000000339 -0.000000743 8 7 -0.000001262 -0.000000430 -0.000000879 9 7 0.000000622 -0.000000196 0.000000105 10 7 0.000003488 -0.000000530 0.000000992 11 6 -0.000001752 -0.000000197 -0.000000879 12 6 -0.000001860 -0.000000347 -0.000001044 13 6 -0.000000707 -0.000000556 -0.000000734 14 6 -0.000000682 -0.000000012 -0.000000335 15 6 -0.000000688 0.000000452 0.000000120 16 6 -0.000001229 0.000000926 0.000000273 17 6 -0.000001289 0.000001355 0.000000600 18 6 -0.000000754 0.000001380 0.000000812 19 6 -0.000000199 0.000000940 0.000000665 20 6 -0.000000209 0.000000440 0.000000309 21 6 -0.000000037 -0.000000097 -0.000000123 22 6 0.000000033 -0.000000173 -0.000000100 23 6 -0.000000017 -0.000000249 -0.000000224 24 6 0.000000623 -0.000000250 0.000000054 25 6 0.000001224 -0.000000311 0.000000236 26 6 0.000001218 -0.000000407 0.000000155 27 6 0.000001793 -0.000000463 0.000000360 28 6 0.000002398 -0.000000429 0.000000639 29 6 0.000002418 -0.000000338 0.000000712 30 6 0.000001837 -0.000000296 0.000000506 31 6 0.000003001 -0.000000490 0.000000824 32 1 -0.000001850 -0.000000082 -0.000000824 33 1 -0.000002100 -0.000000393 -0.000001184 34 1 -0.000001692 0.000000937 0.000000071 35 1 -0.000000776 0.000001744 0.000001117 36 1 0.000000415 -0.000000143 0.000000060 37 1 -0.000000166 -0.000000277 -0.000000303 38 1 0.000000758 -0.000000436 -0.000000043 39 1 0.000001796 -0.000000535 0.000000298 40 1 0.000002872 -0.000000309 0.000000919 41 1 0.000001829 -0.000000213 0.000000575 42 1 -0.000000230 -0.000000707 -0.000000673 43 1 -0.000000747 -0.000000894 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001012 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 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= -2.59D-11 DEPred=-4.29D-12 R= 6.04D+00 Trust test= 6.04D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.57738513D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 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2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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0.00000 -0.00004 -0.00004 0.07220 D82 -3.06853 -0.00000 0.00000 -0.00004 -0.00004 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-4.046634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207802 7.359436 1.446865 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031707 6 7 0 4.858087 6.236919 1.509920 7 7 0 4.811941 8.239444 2.552734 8 7 0 4.709560 7.232495 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152259 9.184179 15.913784 11 6 0 4.902501 7.589925 1.410660 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509258 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280507 7.344775 3.255835 17 6 0 0.549335 8.051923 2.318916 18 6 0 0.526647 9.444734 2.298549 19 6 0 1.345472 10.136876 3.167226 20 6 0 2.114412 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071456 6.440555 12.146415 27 6 0 0.704650 6.915507 13.391570 28 6 0 0.535425 8.288954 13.586159 29 6 0 0.737165 9.179107 12.527205 30 6 0 1.103399 8.694037 11.286659 31 6 0 0.155959 8.783332 14.871024 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644224 5.110472 3.323692 34 1 0 1.264714 6.266219 3.222203 35 1 0 -0.175290 9.935746 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203399 5.376442 12.014759 39 1 0 0.550186 6.231382 14.212717 40 1 0 0.605566 10.239828 12.682330 41 1 0 1.261117 9.371726 10.461053 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050562 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189148 5.422270 4.155346 4.672535 7 N 6.496965 5.214900 3.451001 4.009650 4.629231 8 N 5.322984 5.310541 3.607582 2.866925 3.620323 9 N 2.596877 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581650 11.553473 11.685212 11.595348 11 C 7.248673 5.115626 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286188 26 C 4.667259 10.814861 8.398731 7.279534 7.192877 27 C 6.042411 11.987728 9.412370 8.616456 8.521823 28 C 6.745811 12.197494 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069660 8.381694 8.332988 30 C 4.996058 10.016085 6.868879 7.002110 6.969851 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361527 5.196853 5.586911 6.053721 33 H 5.056296 5.667669 5.461958 2.687077 3.342789 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150675 7.641180 5.187369 5.075187 38 H 4.375173 10.844545 8.778133 7.119590 7.019205 39 H 6.725655 12.837992 10.434147 9.396028 9.285059 40 H 7.133312 11.627292 8.204766 9.012855 8.976903 41 H 4.949786 9.352146 5.932655 6.575014 6.575292 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016693 16 C 4.132148 3.710230 3.436279 5.559802 12.870893 17 C 4.744898 4.273131 4.387959 6.599947 13.659966 18 C 5.447329 4.458821 4.869541 6.839210 13.634640 19 C 5.504071 3.999282 4.453252 6.129400 12.869559 20 C 4.924738 3.311680 3.460416 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453036 9.461617 3.706819 4.818507 27 C 12.604965 11.666320 10.724306 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815583 10.099398 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766840 13.099561 35 H 6.247488 5.347677 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859630 7.686009 3.330747 7.686279 38 H 11.155663 10.523701 9.440568 4.061915 5.615964 39 H 13.413392 12.575773 11.583514 5.805088 3.479377 40 H 12.606743 11.149164 10.543068 4.840771 3.482956 41 H 10.143373 8.742536 8.102371 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806245 7.219099 5.638879 4.715266 5.817287 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006708 26 C 11.456630 10.036589 8.126102 7.271986 8.210275 27 C 12.712946 11.355744 9.360292 8.528435 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186878 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274036 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446824 9.881647 8.164360 7.315458 8.345299 39 H 13.589736 12.147471 10.237263 9.412690 10.330593 40 H 12.350554 11.491282 9.156497 8.403660 8.920467 41 H 9.916860 9.034380 6.731680 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412589 7.605928 8.200546 7.762836 6.632992 24 C 6.523798 7.609642 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400007 7.389377 26 C 8.938889 9.972405 10.310304 9.714098 8.695066 27 C 10.161152 11.131902 11.379094 10.738952 9.776886 28 C 10.400107 11.269745 11.346631 10.612500 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590214 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757835 12.579552 12.595316 11.841702 11.014332 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038726 5.140994 6.065574 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772152 7.657689 38 H 8.977697 10.079453 10.555270 10.047923 8.986050 39 H 11.037494 12.032326 12.339917 11.742581 10.769493 40 H 9.884113 10.592000 10.414476 9.544384 8.797489 41 H 7.484924 8.279065 8.195806 7.334336 6.465831 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310359 6.705439 7.293080 8.742450 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057906 9.137988 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822328 3.551090 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960865 11.502313 10.794607 9.422750 34 H 8.928006 10.205453 10.584654 9.764541 8.423524 35 H 11.150048 12.173066 12.087964 10.959492 9.817803 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542931 8.529022 7.244367 43 H 7.790621 9.043863 9.407604 8.602457 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998871 3.573113 0.000000 35 H 13.293210 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682492 7.331703 6.968877 10.060724 38 H 4.567524 12.456759 9.351185 8.837675 11.423206 39 H 2.664813 14.566909 11.687106 11.013771 13.134799 40 H 2.667191 13.153021 11.410747 10.281928 11.082054 41 H 4.584259 10.742743 8.974722 7.876873 8.962895 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449414 10.359993 8.868509 43 H 3.377195 6.095173 7.739847 9.860263 9.135317 41 42 43 41 H 0.000000 42 H 6.508985 0.000000 43 H 6.764767 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066191061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714130062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3373 2676. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000601 -0.000000172 -0.000000392 2 9 -0.000001829 0.000001795 0.000000732 3 9 0.000000298 -0.000000012 0.000000118 4 8 -0.000001240 0.000000043 -0.000000478 5 1 -0.000001321 0.000000433 -0.000000193 6 7 -0.000002218 -0.000000205 -0.000001061 7 7 -0.000001158 -0.000000331 -0.000000741 8 7 -0.000001221 -0.000000447 -0.000000857 9 7 0.000000651 -0.000000204 0.000000108 10 7 0.000003486 -0.000000531 0.000000997 11 6 -0.000001751 -0.000000181 -0.000000867 12 6 -0.000001946 -0.000000339 -0.000001079 13 6 -0.000000674 -0.000000561 -0.000000745 14 6 -0.000000659 -0.000000074 -0.000000284 15 6 -0.000000710 0.000000525 0.000000082 16 6 -0.000001277 0.000000917 0.000000226 17 6 -0.000001275 0.000001337 0.000000579 18 6 -0.000000748 0.000001376 0.000000818 19 6 -0.000000184 0.000000872 0.000000692 20 6 -0.000000180 0.000000503 0.000000305 21 6 -0.000000043 -0.000000118 -0.000000092 22 6 0.000000046 -0.000000123 -0.000000118 23 6 -0.000000034 -0.000000234 -0.000000195 24 6 0.000000606 -0.000000258 0.000000033 25 6 0.000001228 -0.000000325 0.000000245 26 6 0.000001230 -0.000000404 0.000000169 27 6 0.000001816 -0.000000467 0.000000356 28 6 0.000002400 -0.000000427 0.000000622 29 6 0.000002397 -0.000000339 0.000000700 30 6 0.000001810 -0.000000280 0.000000522 31 6 0.000003002 -0.000000486 0.000000825 32 1 -0.000001848 -0.000000082 -0.000000826 33 1 -0.000002107 -0.000000390 -0.000001183 34 1 -0.000001687 0.000000932 0.000000079 35 1 -0.000000774 0.000001748 0.000001112 36 1 0.000000412 -0.000000132 0.000000055 37 1 -0.000000172 -0.000000278 -0.000000295 38 1 0.000000779 -0.000000438 -0.000000046 39 1 0.000001805 -0.000000533 0.000000300 40 1 0.000002864 -0.000000316 0.000000917 41 1 0.000001817 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000694 -0.000000668 43 1 -0.000000755 -0.000000885 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 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 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= 3.23D-11 DEPred=-4.05D-12 R=-7.98D+00 Trust test=-7.98D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.33379641D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 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1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00004 0.00004 -3.08055 D80 0.06183 0.00000 0.00000 0.00004 0.00004 0.06186 D81 0.07220 0.00000 0.00000 0.00004 0.00004 0.07224 D82 -3.06857 0.00000 0.00000 0.00004 0.00004 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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 0.000024 0.000004 NO Predicted change in Energy=-3.742174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359454 1.446856 3 9 0 3.021747 10.099791 4.842648 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236909 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913788 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549342 8.051936 2.318909 18 6 0 0.526661 9.444747 2.298544 19 6 0 1.345487 10.136885 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071497 6.440558 12.146426 27 6 0 0.704692 6.915508 13.391582 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737126 9.179102 12.527197 30 6 0 1.103358 8.694033 11.286650 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010964 8.109746 0.473430 33 1 0 4.644210 5.110463 3.323694 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175271 9.935764 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621443 4.624661 9.985578 38 1 0 1.203474 5.376448 12.014777 39 1 0 0.550261 6.231386 14.212736 40 1 0 0.605496 10.239820 12.682315 41 1 0 1.261044 9.371721 10.461037 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050555 6.842216 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814886 8.398728 7.279534 7.192884 27 C 6.042411 11.987752 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016076 6.868882 7.002110 6.969846 31 C 8.168031 13.504375 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196857 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844582 8.778128 7.119590 7.019218 39 H 6.725654 12.838025 10.434144 9.396029 9.285069 40 H 7.133311 11.627274 8.204771 9.012854 8.976894 41 H 4.949786 9.352121 5.932660 6.575013 6.575280 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870900 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924740 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453028 9.461607 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523686 9.440550 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149176 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036579 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274033 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164339 7.315455 8.345310 39 H 13.589727 12.147458 10.237247 9.412688 10.330603 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916871 9.034390 6.731698 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200553 7.762840 6.632994 24 C 6.523803 7.609649 7.973396 7.367842 6.278667 25 C 7.825345 8.822358 9.066345 8.400013 7.389380 26 C 8.938904 9.972425 10.310324 9.714111 8.695073 27 C 10.161167 11.131921 11.379114 10.738965 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272044 10.234266 9.428496 8.590214 30 C 8.145301 9.007752 9.037821 8.250183 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977719 10.079483 10.555298 10.047941 8.986059 39 H 11.037514 12.032353 12.339944 11.742599 10.769502 40 H 9.884103 10.591986 10.414464 9.544377 8.797487 41 H 7.484909 8.279045 8.195788 7.334324 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960855 11.502310 10.794609 9.422753 34 H 8.928022 10.205467 10.584659 9.764537 8.423519 35 H 11.150072 12.173090 12.087975 10.959488 9.817796 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244378 43 H 7.790602 9.043846 9.407600 8.602466 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682491 7.331700 6.968882 10.060732 38 H 4.567524 12.456749 9.351168 8.837699 11.423241 39 H 2.664813 14.566902 11.687092 11.013791 13.134832 40 H 2.667191 13.153031 11.410754 10.281917 11.082039 41 H 4.584259 10.742754 8.974730 7.876858 8.962873 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100973 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449390 10.359975 8.868527 43 H 3.377195 6.095169 7.739815 9.860238 9.135334 41 42 43 41 H 0.000000 42 H 6.509009 0.000000 43 H 6.764790 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065269712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713208708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000034 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2650 2448. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2479 2420. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000153 -0.000000365 2 9 -0.000001830 0.000001781 0.000000708 3 9 0.000000336 0.000000006 0.000000137 4 8 -0.000001233 0.000000061 -0.000000452 5 1 -0.000001335 0.000000420 -0.000000195 6 7 -0.000002270 -0.000000172 -0.000001087 7 7 -0.000001115 -0.000000341 -0.000000739 8 7 -0.000001263 -0.000000430 -0.000000881 9 7 0.000000629 -0.000000191 0.000000089 10 7 0.000003491 -0.000000534 0.000000983 11 6 -0.000001752 -0.000000195 -0.000000878 12 6 -0.000001863 -0.000000344 -0.000001041 13 6 -0.000000709 -0.000000561 -0.000000741 14 6 -0.000000678 -0.000000004 -0.000000326 15 6 -0.000000682 0.000000417 0.000000125 16 6 -0.000001242 0.000000929 0.000000257 17 6 -0.000001289 0.000001375 0.000000598 18 6 -0.000000753 0.000001357 0.000000815 19 6 -0.000000228 0.000000951 0.000000634 20 6 -0.000000207 0.000000442 0.000000314 21 6 -0.000000041 -0.000000105 -0.000000119 22 6 0.000000031 -0.000000166 -0.000000094 23 6 -0.000000016 -0.000000257 -0.000000229 24 6 0.000000622 -0.000000253 0.000000048 25 6 0.000001224 -0.000000310 0.000000238 26 6 0.000001216 -0.000000412 0.000000162 27 6 0.000001794 -0.000000464 0.000000360 28 6 0.000002399 -0.000000432 0.000000636 29 6 0.000002416 -0.000000336 0.000000711 30 6 0.000001836 -0.000000287 0.000000505 31 6 0.000002996 -0.000000483 0.000000840 32 1 -0.000001850 -0.000000083 -0.000000824 33 1 -0.000002101 -0.000000395 -0.000001184 34 1 -0.000001690 0.000000937 0.000000074 35 1 -0.000000768 0.000001741 0.000001125 36 1 0.000000415 -0.000000138 0.000000060 37 1 -0.000000166 -0.000000279 -0.000000301 38 1 0.000000759 -0.000000438 -0.000000044 39 1 0.000001796 -0.000000535 0.000000297 40 1 0.000002871 -0.000000309 0.000000919 41 1 0.000001829 -0.000000213 0.000000573 42 1 -0.000000229 -0.000000704 -0.000000672 43 1 -0.000000748 -0.000000894 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 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= 1.82D-12 DEPred=-3.74D-12 R=-4.86D-01 Trust test=-4.86D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.18702298D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 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2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00004 -0.00004 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00004 -0.00004 0.06183 D81 0.07224 -0.00000 0.00000 -0.00004 -0.00004 0.07220 D82 -3.06853 -0.00000 0.00000 -0.00004 -0.00004 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.527622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207801 7.359437 1.446864 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833368 5.707140 5.031707 6 7 0 4.858087 6.236919 1.509920 7 7 0 4.811941 8.239444 2.552734 8 7 0 4.709560 7.232495 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589925 1.410661 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509258 4.837488 14 6 0 2.967655 7.287505 5.177276 15 6 0 2.070905 8.054732 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549335 8.051923 2.318915 18 6 0 0.526647 9.444734 2.298549 19 6 0 1.345472 10.136876 3.167226 20 6 0 2.114412 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071457 6.440555 12.146415 27 6 0 0.704651 6.915507 13.391570 28 6 0 0.535425 8.288954 13.586159 29 6 0 0.737164 9.179107 12.527204 30 6 0 1.103397 8.694036 11.286659 31 6 0 0.155959 8.783332 14.871024 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644223 5.110472 3.323692 34 1 0 1.264714 6.266220 3.222203 35 1 0 -0.175289 9.935746 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621459 4.624660 9.985580 38 1 0 1.203402 5.376443 12.014760 39 1 0 0.550188 6.231382 14.212717 40 1 0 0.605564 10.239827 12.682330 41 1 0 1.261114 9.371726 10.461053 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050562 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596877 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581650 11.553473 11.685212 11.595348 11 C 7.248673 5.115626 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814862 8.398731 7.279534 7.192877 27 C 6.042411 11.987729 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069660 8.381694 8.332988 30 C 4.996058 10.016085 6.868879 7.002110 6.969851 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361527 5.196853 5.586911 6.053721 33 H 5.056296 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187369 5.075187 38 H 4.375173 10.844546 8.778133 7.119590 7.019205 39 H 6.725655 12.837993 10.434147 9.396028 9.285059 40 H 7.133312 11.627291 8.204766 9.012855 8.976903 41 H 4.949786 9.352145 5.932655 6.575014 6.575292 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436279 5.559802 12.870894 17 C 4.744898 4.273131 4.387959 6.599947 13.659966 18 C 5.447329 4.458821 4.869541 6.839210 13.634640 19 C 5.504071 3.999282 4.453252 6.129400 12.869559 20 C 4.924738 3.311680 3.460416 5.026435 12.078989 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461617 3.706819 4.818507 27 C 12.604965 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815583 10.099399 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766840 13.099561 35 H 6.247489 5.347677 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859630 7.686009 3.330747 7.686279 38 H 11.155663 10.523701 9.440567 4.061915 5.615964 39 H 13.413392 12.575773 11.583514 5.805088 3.479377 40 H 12.606743 11.149164 10.543068 4.840771 3.482956 41 H 10.143373 8.742536 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806245 7.219099 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036589 8.126101 7.271986 8.210276 27 C 12.712946 11.355744 9.360291 8.528435 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446823 9.881647 8.164359 7.315458 8.345300 39 H 13.589736 12.147470 10.237263 9.412690 10.330593 40 H 12.350554 11.491282 9.156497 8.403660 8.920467 41 H 9.916860 9.034380 6.731681 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762836 6.632992 24 C 6.523798 7.609642 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400007 7.389377 26 C 8.938890 9.972406 10.310304 9.714098 8.695066 27 C 10.161153 11.131903 11.379095 10.738952 9.776887 28 C 10.400108 11.269746 11.346632 10.612500 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590214 30 C 8.145306 9.007759 9.037826 8.250186 7.342851 31 C 11.757835 12.579553 12.595316 11.841702 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038726 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772152 7.657689 38 H 8.977698 10.079454 10.555271 10.047923 8.986050 39 H 11.037495 12.032327 12.339918 11.742582 10.769493 40 H 9.884113 10.591999 10.414475 9.544384 8.797489 41 H 7.484923 8.279065 8.195806 7.334335 6.465831 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742450 34 H 3.872022 4.586401 6.223315 6.563965 7.929505 35 H 6.001623 7.057906 9.137988 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830582 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960865 11.502313 10.794607 9.422750 34 H 8.928007 10.205453 10.584654 9.764541 8.423524 35 H 11.150049 12.173066 12.087964 10.959492 9.817802 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542931 8.529023 7.244367 43 H 7.790620 9.043862 9.407604 8.602458 7.276772 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998871 3.573113 0.000000 35 H 13.293211 5.619045 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682492 7.331703 6.968877 10.060725 38 H 4.567524 12.456758 9.351185 8.837676 11.423207 39 H 2.664813 14.566908 11.687105 11.013771 13.134800 40 H 2.667191 13.153022 11.410747 10.281928 11.082053 41 H 4.584259 10.742744 8.974722 7.876873 8.962894 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589029 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449414 10.359993 8.868509 43 H 3.377195 6.095173 7.739846 9.860262 9.135317 41 42 43 41 H 0.000000 42 H 6.508986 0.000000 43 H 6.764767 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066147781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714086783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000033 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2474 2421. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 22. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000173 -0.000000395 2 9 -0.000001830 0.000001793 0.000000728 3 9 0.000000290 -0.000000018 0.000000111 4 8 -0.000001241 0.000000040 -0.000000478 5 1 -0.000001320 0.000000433 -0.000000193 6 7 -0.000002220 -0.000000204 -0.000001059 7 7 -0.000001156 -0.000000329 -0.000000743 8 7 -0.000001221 -0.000000446 -0.000000856 9 7 0.000000649 -0.000000206 0.000000112 10 7 0.000003485 -0.000000529 0.000001001 11 6 -0.000001752 -0.000000182 -0.000000867 12 6 -0.000001944 -0.000000342 -0.000001081 13 6 -0.000000673 -0.000000560 -0.000000746 14 6 -0.000000661 -0.000000073 -0.000000281 15 6 -0.000000709 0.000000535 0.000000082 16 6 -0.000001275 0.000000915 0.000000229 17 6 -0.000001280 0.000001330 0.000000578 18 6 -0.000000747 0.000001379 0.000000816 19 6 -0.000000176 0.000000873 0.000000702 20 6 -0.000000174 0.000000505 0.000000307 21 6 -0.000000043 -0.000000115 -0.000000096 22 6 0.000000046 -0.000000126 -0.000000118 23 6 -0.000000034 -0.000000231 -0.000000194 24 6 0.000000607 -0.000000256 0.000000037 25 6 0.000001228 -0.000000324 0.000000245 26 6 0.000001230 -0.000000403 0.000000168 27 6 0.000001815 -0.000000461 0.000000356 28 6 0.000002399 -0.000000425 0.000000624 29 6 0.000002397 -0.000000343 0.000000704 30 6 0.000001810 -0.000000282 0.000000523 31 6 0.000003006 -0.000000490 0.000000815 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002107 -0.000000390 -0.000001184 34 1 -0.000001686 0.000000931 0.000000078 35 1 -0.000000777 0.000001750 0.000001110 36 1 0.000000413 -0.000000134 0.000000055 37 1 -0.000000173 -0.000000278 -0.000000295 38 1 0.000000778 -0.000000438 -0.000000046 39 1 0.000001805 -0.000000533 0.000000300 40 1 0.000002864 -0.000000317 0.000000916 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000668 43 1 -0.000000755 -0.000000885 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 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= 1.05D-11 DEPred=-3.53D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.18932448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00004 0.07224 D82 -3.06857 0.00000 0.00000 0.00004 0.00004 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.476447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359454 1.446856 3 9 0 3.021747 10.099791 4.842648 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549342 8.051936 2.318909 18 6 0 0.526661 9.444747 2.298544 19 6 0 1.345487 10.136885 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071496 6.440558 12.146426 27 6 0 0.704692 6.915508 13.391582 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737126 9.179102 12.527197 30 6 0 1.103358 8.694033 11.286650 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010964 8.109746 0.473430 33 1 0 4.644210 5.110463 3.323694 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175271 9.935764 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203474 5.376448 12.014777 39 1 0 0.550261 6.231386 14.212736 40 1 0 0.605497 10.239820 12.682315 41 1 0 1.261045 9.371721 10.461037 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814886 8.398728 7.279534 7.192884 27 C 6.042411 11.987752 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016076 6.868882 7.002110 6.969846 31 C 8.168031 13.504375 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844582 8.778128 7.119590 7.019218 39 H 6.725654 12.838025 10.434144 9.396028 9.285069 40 H 7.133311 11.627274 8.204771 9.012854 8.976894 41 H 4.949786 9.352121 5.932660 6.575013 6.575280 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870900 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924740 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453028 9.461607 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440550 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149176 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274033 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164339 7.315455 8.345310 39 H 13.589727 12.147458 10.237248 9.412688 10.330603 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731698 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200553 7.762840 6.632994 24 C 6.523803 7.609649 7.973396 7.367842 6.278667 25 C 7.825345 8.822358 9.066345 8.400013 7.389380 26 C 8.938904 9.972425 10.310323 9.714111 8.695073 27 C 10.161167 11.131921 11.379113 10.738965 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007752 9.037821 8.250183 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977719 10.079483 10.555298 10.047941 8.986059 39 H 11.037514 12.032353 12.339944 11.742599 10.769502 40 H 9.884104 10.591986 10.414464 9.544377 8.797487 41 H 7.484909 8.279045 8.195788 7.334324 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960855 11.502310 10.794609 9.422753 34 H 8.928021 10.205467 10.584659 9.764537 8.423519 35 H 11.150072 12.173090 12.087975 10.959489 9.817796 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244378 43 H 7.790602 9.043846 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682491 7.331700 6.968882 10.060732 38 H 4.567524 12.456749 9.351168 8.837698 11.423241 39 H 2.664813 14.566902 11.687092 11.013791 13.134832 40 H 2.667191 13.153031 11.410754 10.281917 11.082039 41 H 4.584259 10.742753 8.974730 7.876858 8.962873 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449391 10.359975 8.868527 43 H 3.377195 6.095169 7.739815 9.860239 9.135334 41 42 43 41 H 0.000000 42 H 6.509009 0.000000 43 H 6.764790 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065280897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713219893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000033 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2886 2699. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000154 -0.000000364 2 9 -0.000001829 0.000001782 0.000000710 3 9 0.000000339 0.000000008 0.000000138 4 8 -0.000001232 0.000000062 -0.000000452 5 1 -0.000001336 0.000000419 -0.000000195 6 7 -0.000002269 -0.000000171 -0.000001087 7 7 -0.000001116 -0.000000342 -0.000000739 8 7 -0.000001262 -0.000000430 -0.000000879 9 7 0.000000630 -0.000000191 0.000000088 10 7 0.000003491 -0.000000534 0.000000982 11 6 -0.000001752 -0.000000196 -0.000000879 12 6 -0.000001864 -0.000000343 -0.000001041 13 6 -0.000000709 -0.000000562 -0.000000741 14 6 -0.000000677 -0.000000002 -0.000000327 15 6 -0.000000683 0.000000412 0.000000125 16 6 -0.000001243 0.000000931 0.000000256 17 6 -0.000001287 0.000001379 0.000000598 18 6 -0.000000753 0.000001353 0.000000816 19 6 -0.000000233 0.000000953 0.000000628 20 6 -0.000000208 0.000000440 0.000000315 21 6 -0.000000040 -0.000000106 -0.000000119 22 6 0.000000030 -0.000000164 -0.000000092 23 6 -0.000000017 -0.000000257 -0.000000228 24 6 0.000000622 -0.000000254 0.000000046 25 6 0.000001224 -0.000000310 0.000000238 26 6 0.000001217 -0.000000413 0.000000162 27 6 0.000001795 -0.000000468 0.000000360 28 6 0.000002399 -0.000000432 0.000000636 29 6 0.000002416 -0.000000333 0.000000708 30 6 0.000001836 -0.000000287 0.000000503 31 6 0.000002994 -0.000000480 0.000000847 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002101 -0.000000395 -0.000001184 34 1 -0.000001690 0.000000937 0.000000074 35 1 -0.000000766 0.000001741 0.000001126 36 1 0.000000415 -0.000000138 0.000000061 37 1 -0.000000166 -0.000000278 -0.000000301 38 1 0.000000759 -0.000000438 -0.000000044 39 1 0.000001796 -0.000000535 0.000000298 40 1 0.000002871 -0.000000308 0.000000919 41 1 0.000001828 -0.000000214 0.000000574 42 1 -0.000000229 -0.000000704 -0.000000672 43 1 -0.000000748 -0.000000894 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 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= -4.27D-11 DEPred=-3.48D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.06172269D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00004 -0.00004 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.319008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207801 7.359437 1.446864 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811941 8.239444 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509258 4.837489 14 6 0 2.967655 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549335 8.051923 2.318915 18 6 0 0.526647 9.444734 2.298549 19 6 0 1.345473 10.136876 3.167226 20 6 0 2.114412 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071458 6.440556 12.146416 27 6 0 0.704652 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737163 9.179107 12.527204 30 6 0 1.103397 8.694036 11.286659 31 6 0 0.155959 8.783332 14.871024 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644223 5.110471 3.323692 34 1 0 1.264714 6.266220 3.222203 35 1 0 -0.175289 9.935747 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203403 5.376443 12.014760 39 1 0 0.550190 6.231382 14.212718 40 1 0 0.605563 10.239827 12.682330 41 1 0 1.261113 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050562 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525365 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814863 8.398731 7.279534 7.192877 27 C 6.042411 11.987730 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069660 8.381694 8.332988 30 C 4.996058 10.016085 6.868879 7.002110 6.969851 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361527 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187369 5.075187 38 H 4.375173 10.844547 8.778133 7.119590 7.019205 39 H 6.725655 12.837993 10.434147 9.396028 9.285059 40 H 7.133312 11.627291 8.204766 9.012855 8.976903 41 H 4.949786 9.352145 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436279 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599947 13.659967 18 C 5.447329 4.458821 4.869541 6.839210 13.634640 19 C 5.504071 3.999282 4.453252 6.129400 12.869559 20 C 4.924738 3.311680 3.460416 5.026435 12.078989 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461617 3.706819 4.818507 27 C 12.604965 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815583 10.099399 4.204244 3.501431 30 C 10.757311 9.499547 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766840 13.099562 35 H 6.247489 5.347677 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859630 7.686009 3.330747 7.686279 38 H 11.155662 10.523700 9.440567 4.061915 5.615964 39 H 13.413392 12.575773 11.583513 5.805088 3.479377 40 H 12.606743 11.149164 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219099 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712946 11.355744 9.360291 8.528434 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446823 9.881647 8.164359 7.315458 8.345300 39 H 13.589736 12.147470 10.237262 9.412690 10.330593 40 H 12.350554 11.491283 9.156497 8.403660 8.920467 41 H 9.916860 9.034380 6.731681 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762836 6.632992 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400007 7.389377 26 C 8.938890 9.972406 10.310305 9.714099 8.695066 27 C 10.161153 11.131903 11.379095 10.738952 9.776887 28 C 10.400108 11.269746 11.346632 10.612500 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038726 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139047 8.772152 7.657689 38 H 8.977698 10.079455 10.555271 10.047924 8.986050 39 H 11.037495 12.032327 12.339919 11.742582 10.769493 40 H 9.884113 10.591999 10.414475 9.544384 8.797489 41 H 7.484923 8.279064 8.195805 7.334335 6.465830 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765850 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960865 11.502313 10.794607 9.422750 34 H 8.928007 10.205454 10.584654 9.764541 8.423524 35 H 11.150049 12.173067 12.087964 10.959492 9.817802 36 H 6.237207 7.306141 7.293620 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542931 8.529023 7.244367 43 H 7.790620 9.043862 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293211 5.619045 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351184 8.837676 11.423208 39 H 2.664813 14.566908 11.687105 11.013772 13.134801 40 H 2.667191 13.153022 11.410748 10.281927 11.082053 41 H 4.584259 10.742744 8.974722 7.876873 8.962894 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449413 10.359992 8.868510 43 H 3.377195 6.095173 7.739845 9.860262 9.135318 41 42 43 41 H 0.000000 42 H 6.508986 0.000000 43 H 6.764768 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066118662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714057664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2020 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000172 -0.000000396 2 9 -0.000001830 0.000001792 0.000000727 3 9 0.000000289 -0.000000019 0.000000110 4 8 -0.000001242 0.000000039 -0.000000478 5 1 -0.000001320 0.000000434 -0.000000193 6 7 -0.000002221 -0.000000204 -0.000001059 7 7 -0.000001156 -0.000000328 -0.000000742 8 7 -0.000001221 -0.000000446 -0.000000857 9 7 0.000000648 -0.000000205 0.000000111 10 7 0.000003484 -0.000000529 0.000001001 11 6 -0.000001752 -0.000000182 -0.000000866 12 6 -0.000001943 -0.000000343 -0.000001081 13 6 -0.000000673 -0.000000560 -0.000000746 14 6 -0.000000662 -0.000000072 -0.000000280 15 6 -0.000000708 0.000000535 0.000000083 16 6 -0.000001275 0.000000914 0.000000230 17 6 -0.000001281 0.000001329 0.000000578 18 6 -0.000000747 0.000001380 0.000000815 19 6 -0.000000175 0.000000874 0.000000704 20 6 -0.000000173 0.000000506 0.000000307 21 6 -0.000000043 -0.000000114 -0.000000096 22 6 0.000000047 -0.000000127 -0.000000118 23 6 -0.000000033 -0.000000231 -0.000000194 24 6 0.000000607 -0.000000256 0.000000038 25 6 0.000001227 -0.000000324 0.000000245 26 6 0.000001230 -0.000000402 0.000000169 27 6 0.000001814 -0.000000458 0.000000356 28 6 0.000002399 -0.000000425 0.000000625 29 6 0.000002397 -0.000000346 0.000000707 30 6 0.000001810 -0.000000281 0.000000524 31 6 0.000003007 -0.000000492 0.000000809 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002107 -0.000000390 -0.000001184 34 1 -0.000001686 0.000000931 0.000000079 35 1 -0.000000777 0.000001750 0.000001109 36 1 0.000000413 -0.000000134 0.000000055 37 1 -0.000000173 -0.000000278 -0.000000295 38 1 0.000000778 -0.000000439 -0.000000046 39 1 0.000001805 -0.000000533 0.000000299 40 1 0.000002864 -0.000000317 0.000000916 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000668 43 1 -0.000000755 -0.000000885 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001012 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 0.000000011 Search for a local minimum. Step number 186 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 7.28D-12 DEPred=-3.32D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.05602028D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00004 0.07224 D82 -3.06857 0.00000 0.00000 0.00004 0.00004 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.292282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359454 1.446856 3 9 0 3.021747 10.099791 4.842648 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549342 8.051936 2.318909 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136885 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071496 6.440558 12.146426 27 6 0 0.704692 6.915508 13.391582 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737126 9.179103 12.527197 30 6 0 1.103359 8.694033 11.286650 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010964 8.109746 0.473430 33 1 0 4.644210 5.110463 3.323694 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175271 9.935764 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203473 5.376448 12.014777 39 1 0 0.550261 6.231386 14.212736 40 1 0 0.605497 10.239821 12.682315 41 1 0 1.261045 9.371721 10.461037 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814886 8.398728 7.279534 7.192884 27 C 6.042411 11.987752 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844582 8.778128 7.119590 7.019218 39 H 6.725654 12.838025 10.434144 9.396028 9.285069 40 H 7.133311 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352121 5.932660 6.575013 6.575280 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458819 4.869539 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924740 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453028 9.461607 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440550 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149176 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164339 7.315455 8.345310 39 H 13.589727 12.147458 10.237248 9.412688 10.330603 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731698 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200553 7.762840 6.632994 24 C 6.523803 7.609649 7.973396 7.367842 6.278667 25 C 7.825345 8.822358 9.066345 8.400013 7.389380 26 C 8.938904 9.972425 10.310323 9.714111 8.695073 27 C 10.161167 11.131921 11.379113 10.738965 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007752 9.037821 8.250184 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977719 10.079483 10.555298 10.047941 8.986059 39 H 11.037514 12.032353 12.339944 11.742599 10.769502 40 H 9.884104 10.591986 10.414464 9.544377 8.797487 41 H 7.484909 8.279045 8.195788 7.334324 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960855 11.502310 10.794609 9.422753 34 H 8.928021 10.205467 10.584659 9.764537 8.423519 35 H 11.150072 12.173090 12.087975 10.959489 9.817796 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244378 43 H 7.790602 9.043846 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581015 10.682491 7.331700 6.968882 10.060732 38 H 4.567524 12.456749 9.351168 8.837698 11.423241 39 H 2.664813 14.566902 11.687092 11.013791 13.134832 40 H 2.667191 13.153031 11.410754 10.281917 11.082039 41 H 4.584259 10.742753 8.974730 7.876858 8.962873 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449391 10.359975 8.868527 43 H 3.377195 6.095169 7.739816 9.860239 9.135334 41 42 43 41 H 0.000000 42 H 6.509008 0.000000 43 H 6.764790 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065292075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713231070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3386. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3386. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1220 920. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000154 -0.000000363 2 9 -0.000001829 0.000001782 0.000000711 3 9 0.000000339 0.000000008 0.000000138 4 8 -0.000001232 0.000000062 -0.000000452 5 1 -0.000001336 0.000000419 -0.000000195 6 7 -0.000002269 -0.000000171 -0.000001087 7 7 -0.000001116 -0.000000343 -0.000000739 8 7 -0.000001262 -0.000000430 -0.000000878 9 7 0.000000630 -0.000000192 0.000000088 10 7 0.000003491 -0.000000535 0.000000981 11 6 -0.000001752 -0.000000196 -0.000000880 12 6 -0.000001865 -0.000000342 -0.000001042 13 6 -0.000000709 -0.000000562 -0.000000741 14 6 -0.000000676 -0.000000002 -0.000000327 15 6 -0.000000684 0.000000411 0.000000124 16 6 -0.000001243 0.000000932 0.000000255 17 6 -0.000001286 0.000001379 0.000000598 18 6 -0.000000753 0.000001352 0.000000817 19 6 -0.000000233 0.000000953 0.000000628 20 6 -0.000000209 0.000000439 0.000000315 21 6 -0.000000040 -0.000000107 -0.000000119 22 6 0.000000029 -0.000000163 -0.000000092 23 6 -0.000000017 -0.000000257 -0.000000228 24 6 0.000000622 -0.000000254 0.000000045 25 6 0.000001224 -0.000000311 0.000000237 26 6 0.000001217 -0.000000413 0.000000162 27 6 0.000001795 -0.000000470 0.000000359 28 6 0.000002399 -0.000000433 0.000000635 29 6 0.000002416 -0.000000332 0.000000706 30 6 0.000001836 -0.000000287 0.000000503 31 6 0.000002993 -0.000000479 0.000000850 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002101 -0.000000395 -0.000001184 34 1 -0.000001690 0.000000937 0.000000074 35 1 -0.000000766 0.000001741 0.000001126 36 1 0.000000414 -0.000000138 0.000000061 37 1 -0.000000166 -0.000000278 -0.000000301 38 1 0.000000760 -0.000000438 -0.000000044 39 1 0.000001796 -0.000000535 0.000000298 40 1 0.000002871 -0.000000308 0.000000919 41 1 0.000001828 -0.000000214 0.000000574 42 1 -0.000000229 -0.000000704 -0.000000672 43 1 -0.000000748 -0.000000894 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 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= -4.55D-12 DEPred=-3.29D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.94629356D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.167582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359437 1.446864 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778003 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239444 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050764 2.807210 13 6 0 4.458342 7.509258 4.837489 14 6 0 2.967655 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549335 8.051923 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345473 10.136876 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071459 6.440556 12.146416 27 6 0 0.704653 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737162 9.179107 12.527204 30 6 0 1.103396 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644223 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175289 9.935747 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203405 5.376443 12.014761 39 1 0 0.550191 6.231382 14.212718 40 1 0 0.605561 10.239827 12.682329 41 1 0 1.261112 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050561 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384745 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814863 8.398731 7.279534 7.192877 27 C 6.042411 11.987730 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868879 7.002110 6.969851 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844547 8.778132 7.119590 7.019206 39 H 6.725655 12.837994 10.434147 9.396028 9.285060 40 H 7.133312 11.627291 8.204766 9.012854 8.976902 41 H 4.949786 9.352144 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436279 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599947 13.659967 18 C 5.447329 4.458821 4.869541 6.839210 13.634640 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461617 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204244 3.501431 30 C 10.757311 9.499548 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247489 5.347677 5.870931 7.760534 14.301560 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523700 9.440566 4.061915 5.615964 39 H 13.413392 12.575773 11.583513 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219099 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355744 9.360291 8.528434 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962700 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446823 9.881646 8.164358 7.315458 8.345300 39 H 13.589735 12.147470 10.237262 9.412690 10.330594 40 H 12.350554 11.491283 9.156498 8.403660 8.920467 41 H 9.916860 9.034380 6.731681 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762836 6.632992 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825340 8.822352 9.066338 8.400007 7.389377 26 C 8.938890 9.972406 10.310305 9.714099 8.695066 27 C 10.161154 11.131903 11.379095 10.738952 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139047 8.772152 7.657689 38 H 8.977699 10.079455 10.555272 10.047924 8.986051 39 H 11.037496 12.032328 12.339919 11.742583 10.769493 40 H 9.884113 10.591999 10.414475 9.544383 8.797489 41 H 7.484923 8.279064 8.195805 7.334335 6.465830 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467323 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960864 11.502313 10.794607 9.422750 34 H 8.928007 10.205454 10.584654 9.764541 8.423524 35 H 11.150050 12.173067 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282713 9.431413 9.542931 8.529023 7.244367 43 H 7.790619 9.043862 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293211 5.619045 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351184 8.837677 11.423209 39 H 2.664813 14.566908 11.687105 11.013772 13.134802 40 H 2.667191 13.153022 11.410748 10.281927 11.082053 41 H 4.584259 10.742744 8.974722 7.876872 8.962894 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100966 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449413 10.359992 8.868510 43 H 3.377195 6.095173 7.739845 9.860261 9.135318 41 42 43 41 H 0.000000 42 H 6.508987 0.000000 43 H 6.764768 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066099165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714038168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2070 1746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2956 2920. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000172 -0.000000396 2 9 -0.000001830 0.000001792 0.000000727 3 9 0.000000290 -0.000000018 0.000000111 4 8 -0.000001242 0.000000039 -0.000000477 5 1 -0.000001320 0.000000433 -0.000000193 6 7 -0.000002222 -0.000000204 -0.000001059 7 7 -0.000001155 -0.000000327 -0.000000742 8 7 -0.000001221 -0.000000445 -0.000000858 9 7 0.000000648 -0.000000205 0.000000110 10 7 0.000003484 -0.000000529 0.000001002 11 6 -0.000001752 -0.000000182 -0.000000865 12 6 -0.000001942 -0.000000343 -0.000001080 13 6 -0.000000674 -0.000000560 -0.000000747 14 6 -0.000000662 -0.000000071 -0.000000281 15 6 -0.000000708 0.000000534 0.000000083 16 6 -0.000001275 0.000000914 0.000000230 17 6 -0.000001282 0.000001330 0.000000578 18 6 -0.000000747 0.000001381 0.000000815 19 6 -0.000000176 0.000000874 0.000000703 20 6 -0.000000174 0.000000506 0.000000306 21 6 -0.000000043 -0.000000115 -0.000000097 22 6 0.000000046 -0.000000128 -0.000000117 23 6 -0.000000033 -0.000000231 -0.000000195 24 6 0.000000608 -0.000000256 0.000000038 25 6 0.000001227 -0.000000324 0.000000245 26 6 0.000001229 -0.000000403 0.000000170 27 6 0.000001813 -0.000000456 0.000000357 28 6 0.000002399 -0.000000425 0.000000625 29 6 0.000002397 -0.000000347 0.000000709 30 6 0.000001811 -0.000000281 0.000000524 31 6 0.000003008 -0.000000493 0.000000807 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002107 -0.000000390 -0.000001184 34 1 -0.000001686 0.000000931 0.000000079 35 1 -0.000000777 0.000001750 0.000001110 36 1 0.000000413 -0.000000134 0.000000055 37 1 -0.000000173 -0.000000279 -0.000000295 38 1 0.000000778 -0.000000439 -0.000000046 39 1 0.000001805 -0.000000533 0.000000299 40 1 0.000002864 -0.000000317 0.000000916 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000668 43 1 -0.000000755 -0.000000885 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001012 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 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= 2.82D-11 DEPred=-3.17D-12 R=-8.90D+00 Trust test=-8.90D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.90613300D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00004 0.07224 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.120120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359454 1.446856 3 9 0 3.021747 10.099791 4.842648 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549342 8.051936 2.318909 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136885 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071496 6.440558 12.146426 27 6 0 0.704691 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737127 9.179103 12.527197 30 6 0 1.103359 8.694033 11.286650 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010964 8.109746 0.473430 33 1 0 4.644210 5.110463 3.323694 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175271 9.935764 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203473 5.376448 12.014777 39 1 0 0.550260 6.231386 14.212736 40 1 0 0.605497 10.239821 12.682315 41 1 0 1.261046 9.371721 10.461037 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665723 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814886 8.398728 7.279534 7.192884 27 C 6.042411 11.987752 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844582 8.778128 7.119590 7.019218 39 H 6.725654 12.838025 10.434144 9.396028 9.285069 40 H 7.133311 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352122 5.932660 6.575013 6.575280 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458819 4.869539 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453028 9.461607 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440550 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149176 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164339 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330603 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731698 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200552 7.762840 6.632994 24 C 6.523802 7.609649 7.973396 7.367842 6.278667 25 C 7.825345 8.822358 9.066345 8.400013 7.389380 26 C 8.938904 9.972425 10.310323 9.714111 8.695073 27 C 10.161167 11.131921 11.379113 10.738965 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007752 9.037821 8.250184 7.342850 31 C 11.757841 12.579561 12.595325 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977719 10.079483 10.555298 10.047941 8.986059 39 H 11.037514 12.032353 12.339944 11.742599 10.769502 40 H 9.884104 10.591986 10.414464 9.544377 8.797487 41 H 7.484909 8.279046 8.195788 7.334324 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960855 11.502310 10.794609 9.422753 34 H 8.928021 10.205467 10.584659 9.764537 8.423519 35 H 11.150072 12.173090 12.087975 10.959489 9.817796 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244377 43 H 7.790602 9.043846 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060732 38 H 4.567524 12.456749 9.351168 8.837698 11.423240 39 H 2.664813 14.566902 11.687092 11.013790 13.134832 40 H 2.667191 13.153031 11.410754 10.281917 11.082039 41 H 4.584259 10.742753 8.974730 7.876858 8.962874 42 H 10.865346 4.577599 3.827571 4.525551 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449391 10.359976 8.868527 43 H 3.377195 6.095169 7.739816 9.860239 9.135334 41 42 43 41 H 0.000000 42 H 6.509008 0.000000 43 H 6.764790 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065303916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713242911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 852. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2474 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3006 2902. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000154 -0.000000363 2 9 -0.000001829 0.000001782 0.000000711 3 9 0.000000339 0.000000008 0.000000138 4 8 -0.000001232 0.000000062 -0.000000452 5 1 -0.000001336 0.000000419 -0.000000195 6 7 -0.000002268 -0.000000172 -0.000001087 7 7 -0.000001117 -0.000000343 -0.000000739 8 7 -0.000001261 -0.000000431 -0.000000877 9 7 0.000000631 -0.000000192 0.000000089 10 7 0.000003491 -0.000000535 0.000000981 11 6 -0.000001752 -0.000000195 -0.000000880 12 6 -0.000001866 -0.000000342 -0.000001042 13 6 -0.000000708 -0.000000562 -0.000000741 14 6 -0.000000676 -0.000000003 -0.000000327 15 6 -0.000000684 0.000000413 0.000000124 16 6 -0.000001243 0.000000932 0.000000255 17 6 -0.000001285 0.000001379 0.000000597 18 6 -0.000000753 0.000001352 0.000000816 19 6 -0.000000232 0.000000953 0.000000629 20 6 -0.000000209 0.000000440 0.000000316 21 6 -0.000000040 -0.000000107 -0.000000118 22 6 0.000000029 -0.000000163 -0.000000092 23 6 -0.000000017 -0.000000257 -0.000000228 24 6 0.000000622 -0.000000254 0.000000045 25 6 0.000001224 -0.000000311 0.000000237 26 6 0.000001217 -0.000000413 0.000000161 27 6 0.000001796 -0.000000471 0.000000359 28 6 0.000002399 -0.000000433 0.000000635 29 6 0.000002416 -0.000000331 0.000000705 30 6 0.000001836 -0.000000287 0.000000503 31 6 0.000002992 -0.000000478 0.000000851 32 1 -0.000001849 -0.000000083 -0.000000824 33 1 -0.000002101 -0.000000395 -0.000001184 34 1 -0.000001690 0.000000937 0.000000074 35 1 -0.000000766 0.000001741 0.000001126 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000166 -0.000000277 -0.000000301 38 1 0.000000760 -0.000000438 -0.000000044 39 1 0.000001796 -0.000000535 0.000000298 40 1 0.000002871 -0.000000308 0.000000919 41 1 0.000001828 -0.000000214 0.000000574 42 1 -0.000000229 -0.000000704 -0.000000671 43 1 -0.000000748 -0.000000894 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 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= -1.64D-11 DEPred=-3.12D-12 R= 5.25D+00 Trust test= 5.25D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.81094043D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-3.013488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359438 1.446864 3 9 0 3.021739 10.099791 4.842644 4 8 0 2.778002 5.894571 5.090835 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050763 2.807210 13 6 0 4.458342 7.509258 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549335 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345473 10.136876 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071460 6.440556 12.146416 27 6 0 0.704653 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737162 9.179106 12.527204 30 6 0 1.103395 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175288 9.935747 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203406 5.376443 12.014761 39 1 0 0.550192 6.231382 14.212718 40 1 0 0.605560 10.239827 12.682329 41 1 0 1.261110 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050561 6.842226 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814863 8.398731 7.279534 7.192877 27 C 6.042411 11.987730 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268456 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868879 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844548 8.778132 7.119590 7.019206 39 H 6.725655 12.837995 10.434147 9.396028 9.285060 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352144 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436279 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458821 4.869541 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757311 9.499548 8.751126 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523700 9.440566 4.061915 5.615964 39 H 13.413391 12.575772 11.583513 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102372 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219099 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355744 9.360291 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977190 10.962701 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446823 9.881646 8.164358 7.315458 8.345300 39 H 13.589735 12.147469 10.237262 9.412690 10.330594 40 H 12.350554 11.491283 9.156498 8.403660 8.920467 41 H 9.916861 9.034380 6.731682 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762836 6.632992 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825340 8.822352 9.066338 8.400008 7.389377 26 C 8.938891 9.972407 10.310305 9.714099 8.695067 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657689 38 H 8.977699 10.079456 10.555272 10.047924 8.986051 39 H 11.037496 12.032328 12.339920 11.742583 10.769493 40 H 9.884113 10.591998 10.414475 9.544383 8.797489 41 H 7.484923 8.279064 8.195805 7.334335 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512444 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205454 10.584655 9.764541 8.423524 35 H 11.150050 12.173068 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529023 7.244368 43 H 7.790619 9.043861 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293211 5.619045 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351184 8.837677 11.423209 39 H 2.664813 14.566908 11.687105 11.013772 13.134802 40 H 2.667191 13.153022 11.410748 10.281927 11.082052 41 H 4.584259 10.742744 8.974722 7.876872 8.962893 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449412 10.359992 8.868510 43 H 3.377195 6.095173 7.739844 9.860261 9.135318 41 42 43 41 H 0.000000 42 H 6.508987 0.000000 43 H 6.764769 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066085399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714024401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000031 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3439. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2499 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3439. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3006 2902. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000171 -0.000000396 2 9 -0.000001830 0.000001792 0.000000727 3 9 0.000000291 -0.000000018 0.000000112 4 8 -0.000001242 0.000000039 -0.000000477 5 1 -0.000001321 0.000000433 -0.000000193 6 7 -0.000002222 -0.000000203 -0.000001059 7 7 -0.000001155 -0.000000328 -0.000000742 8 7 -0.000001221 -0.000000445 -0.000000859 9 7 0.000000648 -0.000000204 0.000000109 10 7 0.000003484 -0.000000529 0.000001001 11 6 -0.000001752 -0.000000183 -0.000000865 12 6 -0.000001941 -0.000000343 -0.000001080 13 6 -0.000000674 -0.000000560 -0.000000747 14 6 -0.000000662 -0.000000070 -0.000000281 15 6 -0.000000708 0.000000532 0.000000084 16 6 -0.000001274 0.000000914 0.000000230 17 6 -0.000001282 0.000001331 0.000000579 18 6 -0.000000747 0.000001381 0.000000816 19 6 -0.000000177 0.000000874 0.000000701 20 6 -0.000000174 0.000000505 0.000000305 21 6 -0.000000043 -0.000000115 -0.000000098 22 6 0.000000046 -0.000000128 -0.000000117 23 6 -0.000000033 -0.000000232 -0.000000195 24 6 0.000000608 -0.000000256 0.000000039 25 6 0.000001227 -0.000000324 0.000000245 26 6 0.000001229 -0.000000403 0.000000170 27 6 0.000001813 -0.000000455 0.000000357 28 6 0.000002399 -0.000000425 0.000000625 29 6 0.000002397 -0.000000347 0.000000710 30 6 0.000001811 -0.000000281 0.000000524 31 6 0.000003008 -0.000000494 0.000000806 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000390 -0.000001184 34 1 -0.000001686 0.000000931 0.000000079 35 1 -0.000000777 0.000001750 0.000001110 36 1 0.000000413 -0.000000134 0.000000055 37 1 -0.000000173 -0.000000279 -0.000000295 38 1 0.000000777 -0.000000439 -0.000000046 39 1 0.000001805 -0.000000533 0.000000299 40 1 0.000002864 -0.000000317 0.000000915 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000668 43 1 -0.000000755 -0.000000885 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001012 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 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= 2.00D-11 DEPred=-3.01D-12 R=-6.64D+00 Trust test=-6.64D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.74744118D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.946782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359454 1.446856 3 9 0 3.021747 10.099791 4.842648 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051936 2.318909 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071496 6.440558 12.146425 27 6 0 0.704691 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737127 9.179103 12.527197 30 6 0 1.103359 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110463 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175271 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203472 5.376448 12.014777 39 1 0 0.550259 6.231386 14.212736 40 1 0 0.605498 10.239821 12.682316 41 1 0 1.261046 9.371721 10.461037 42 1 0 4.739388 8.538931 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814886 8.398728 7.279534 7.192884 27 C 6.042411 11.987752 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844581 8.778128 7.119590 7.019218 39 H 6.725654 12.838025 10.434144 9.396028 9.285069 40 H 7.133311 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352122 5.932660 6.575013 6.575280 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440550 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149176 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360281 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330603 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200552 7.762840 6.632994 24 C 6.523802 7.609649 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400013 7.389380 26 C 8.938904 9.972425 10.310323 9.714111 8.695073 27 C 10.161166 11.131921 11.379113 10.738965 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579561 12.595325 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977719 10.079482 10.555298 10.047941 8.986059 39 H 11.037514 12.032352 12.339943 11.742599 10.769501 40 H 9.884104 10.591987 10.414464 9.544378 8.797487 41 H 7.484909 8.279046 8.195788 7.334324 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611141 10.960855 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150072 12.173089 12.087975 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244377 43 H 7.790602 9.043846 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060732 38 H 4.567524 12.456749 9.351168 8.837698 11.423240 39 H 2.664813 14.566902 11.687092 11.013790 13.134831 40 H 2.667191 13.153031 11.410754 10.281917 11.082039 41 H 4.584259 10.742753 8.974730 7.876858 8.962874 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449391 10.359976 8.868526 43 H 3.377195 6.095169 7.739816 9.860239 9.135333 41 42 43 41 H 0.000000 42 H 6.509008 0.000000 43 H 6.764790 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065316186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713255182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000030 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2008 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000155 -0.000000364 2 9 -0.000001830 0.000001782 0.000000712 3 9 0.000000338 0.000000008 0.000000138 4 8 -0.000001232 0.000000061 -0.000000453 5 1 -0.000001335 0.000000420 -0.000000195 6 7 -0.000002268 -0.000000172 -0.000001087 7 7 -0.000001117 -0.000000343 -0.000000739 8 7 -0.000001261 -0.000000431 -0.000000877 9 7 0.000000631 -0.000000193 0.000000089 10 7 0.000003491 -0.000000535 0.000000982 11 6 -0.000001752 -0.000000195 -0.000000880 12 6 -0.000001867 -0.000000342 -0.000001043 13 6 -0.000000708 -0.000000562 -0.000000741 14 6 -0.000000676 -0.000000004 -0.000000326 15 6 -0.000000684 0.000000414 0.000000123 16 6 -0.000001244 0.000000932 0.000000255 17 6 -0.000001285 0.000001378 0.000000597 18 6 -0.000000753 0.000001352 0.000000816 19 6 -0.000000231 0.000000953 0.000000630 20 6 -0.000000209 0.000000440 0.000000316 21 6 -0.000000041 -0.000000107 -0.000000118 22 6 0.000000030 -0.000000162 -0.000000092 23 6 -0.000000017 -0.000000256 -0.000000227 24 6 0.000000621 -0.000000254 0.000000045 25 6 0.000001224 -0.000000311 0.000000237 26 6 0.000001218 -0.000000413 0.000000161 27 6 0.000001796 -0.000000472 0.000000359 28 6 0.000002399 -0.000000432 0.000000635 29 6 0.000002416 -0.000000331 0.000000705 30 6 0.000001836 -0.000000287 0.000000503 31 6 0.000002992 -0.000000478 0.000000852 32 1 -0.000001849 -0.000000083 -0.000000824 33 1 -0.000002101 -0.000000395 -0.000001184 34 1 -0.000001690 0.000000937 0.000000074 35 1 -0.000000767 0.000001741 0.000001126 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000166 -0.000000277 -0.000000301 38 1 0.000000760 -0.000000437 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002871 -0.000000308 0.000000919 41 1 0.000001828 -0.000000214 0.000000574 42 1 -0.000000229 -0.000000704 -0.000000671 43 1 -0.000000748 -0.000000894 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 0.000000011 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= -1.50D-11 DEPred=-2.95D-12 R= 5.09D+00 Trust test= 5.09D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.66354087D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.851288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359438 1.446864 3 9 0 3.021739 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833367 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345473 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071460 6.440556 12.146416 27 6 0 0.704654 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737161 9.179106 12.527204 30 6 0 1.103395 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175288 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203407 5.376443 12.014761 39 1 0 0.550193 6.231382 14.212719 40 1 0 0.605559 10.239827 12.682329 41 1 0 1.261109 9.371726 10.461052 42 1 0 4.739387 8.538940 5.022764 43 1 0 5.050561 6.842225 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286189 26 C 4.667259 10.814864 8.398730 7.279534 7.192877 27 C 6.042411 11.987731 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300485 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844549 8.778132 7.119590 7.019206 39 H 6.725655 12.837995 10.434146 9.396028 9.285060 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352143 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132148 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869541 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523700 9.440566 4.061915 5.615964 39 H 13.413391 12.575772 11.583513 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143373 8.742537 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355743 9.360291 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977190 10.962701 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365538 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881646 8.164358 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350554 11.491283 9.156498 8.403660 8.920467 41 H 9.916861 9.034381 6.731682 5.930814 6.489247 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367838 6.278664 25 C 7.825340 8.822352 9.066338 8.400008 7.389377 26 C 8.938891 9.972407 10.310306 9.714099 8.695067 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272049 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466011 9.139047 8.772152 7.657689 38 H 8.977699 10.079456 10.555273 10.047925 8.986051 39 H 11.037496 12.032329 12.339920 11.742583 10.769493 40 H 9.884112 10.591998 10.414475 9.544383 8.797489 41 H 7.484922 8.279063 8.195805 7.334335 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512444 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205454 10.584655 9.764541 8.423524 35 H 11.150050 12.173068 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529023 7.244368 43 H 7.790619 9.043861 9.407604 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619045 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456758 9.351183 8.837678 11.423210 39 H 2.664813 14.566908 11.687104 11.013773 13.134803 40 H 2.667191 13.153022 11.410748 10.281927 11.082052 41 H 4.584259 10.742744 8.974722 7.876872 8.962893 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449412 10.359992 8.868511 43 H 3.377195 6.095173 7.739844 9.860260 9.135319 41 42 43 41 H 0.000000 42 H 6.508987 0.000000 43 H 6.764769 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066074692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714013694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000030 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000171 -0.000000396 2 9 -0.000001830 0.000001792 0.000000727 3 9 0.000000292 -0.000000017 0.000000113 4 8 -0.000001242 0.000000040 -0.000000477 5 1 -0.000001321 0.000000433 -0.000000193 6 7 -0.000002223 -0.000000203 -0.000001060 7 7 -0.000001155 -0.000000328 -0.000000742 8 7 -0.000001222 -0.000000445 -0.000000859 9 7 0.000000648 -0.000000203 0.000000108 10 7 0.000003484 -0.000000529 0.000001001 11 6 -0.000001752 -0.000000183 -0.000000865 12 6 -0.000001940 -0.000000343 -0.000001079 13 6 -0.000000675 -0.000000560 -0.000000747 14 6 -0.000000662 -0.000000069 -0.000000282 15 6 -0.000000707 0.000000530 0.000000084 16 6 -0.000001274 0.000000914 0.000000231 17 6 -0.000001282 0.000001332 0.000000579 18 6 -0.000000747 0.000001381 0.000000816 19 6 -0.000000178 0.000000873 0.000000700 20 6 -0.000000175 0.000000504 0.000000305 21 6 -0.000000043 -0.000000114 -0.000000098 22 6 0.000000046 -0.000000129 -0.000000116 23 6 -0.000000032 -0.000000233 -0.000000195 24 6 0.000000608 -0.000000257 0.000000039 25 6 0.000001227 -0.000000323 0.000000245 26 6 0.000001229 -0.000000403 0.000000170 27 6 0.000001812 -0.000000455 0.000000357 28 6 0.000002399 -0.000000425 0.000000626 29 6 0.000002397 -0.000000347 0.000000710 30 6 0.000001811 -0.000000280 0.000000524 31 6 0.000003008 -0.000000494 0.000000806 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000390 -0.000001184 34 1 -0.000001686 0.000000931 0.000000079 35 1 -0.000000776 0.000001749 0.000001110 36 1 0.000000413 -0.000000134 0.000000055 37 1 -0.000000173 -0.000000279 -0.000000295 38 1 0.000000777 -0.000000439 -0.000000047 39 1 0.000001805 -0.000000533 0.000000298 40 1 0.000002865 -0.000000317 0.000000916 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001012 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 0.000000010 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -1.50D-11 DEPred=-2.85D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.58894954D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.774337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842648 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051936 2.318910 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071495 6.440558 12.146425 27 6 0 0.704690 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737128 9.179103 12.527197 30 6 0 1.103360 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110463 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203471 5.376448 12.014777 39 1 0 0.550258 6.231386 14.212735 40 1 0 0.605499 10.239821 12.682316 41 1 0 1.261047 9.371721 10.461037 42 1 0 4.739388 8.538932 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312236 1.346576 4.083596 4.159888 3.808673 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844581 8.778128 7.119590 7.019217 39 H 6.725654 12.838024 10.434144 9.396028 9.285069 40 H 7.133311 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352122 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659975 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292250 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330603 40 H 12.350563 11.491290 9.156510 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605935 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400013 7.389380 26 C 8.938904 9.972424 10.310323 9.714111 8.695073 27 C 10.161166 11.131921 11.379113 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579561 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977719 10.079482 10.555297 10.047940 8.986059 39 H 11.037513 12.032352 12.339943 11.742599 10.769501 40 H 9.884104 10.591987 10.414464 9.544378 8.797487 41 H 7.484909 8.279046 8.195789 7.334324 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137996 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150071 12.173089 12.087975 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244377 43 H 7.790602 9.043847 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351168 8.837698 11.423240 39 H 2.664813 14.566902 11.687093 11.013790 13.134831 40 H 2.667191 13.153031 11.410753 10.281917 11.082040 41 H 4.584259 10.742753 8.974730 7.876858 8.962874 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449391 10.359976 8.868526 43 H 3.377195 6.095169 7.739816 9.860239 9.135333 41 42 43 41 H 0.000000 42 H 6.509008 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065328577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713267573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000029 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2837 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3317 2654. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000155 -0.000000364 2 9 -0.000001830 0.000001782 0.000000712 3 9 0.000000338 0.000000008 0.000000137 4 8 -0.000001232 0.000000061 -0.000000453 5 1 -0.000001335 0.000000420 -0.000000194 6 7 -0.000002267 -0.000000172 -0.000001087 7 7 -0.000001118 -0.000000343 -0.000000739 8 7 -0.000001260 -0.000000431 -0.000000876 9 7 0.000000631 -0.000000193 0.000000090 10 7 0.000003491 -0.000000534 0.000000982 11 6 -0.000001752 -0.000000195 -0.000000880 12 6 -0.000001868 -0.000000342 -0.000001043 13 6 -0.000000707 -0.000000562 -0.000000741 14 6 -0.000000676 -0.000000005 -0.000000325 15 6 -0.000000684 0.000000416 0.000000123 16 6 -0.000001244 0.000000931 0.000000254 17 6 -0.000001285 0.000001377 0.000000597 18 6 -0.000000753 0.000001352 0.000000815 19 6 -0.000000230 0.000000954 0.000000631 20 6 -0.000000208 0.000000440 0.000000316 21 6 -0.000000041 -0.000000107 -0.000000117 22 6 0.000000030 -0.000000162 -0.000000092 23 6 -0.000000018 -0.000000256 -0.000000227 24 6 0.000000621 -0.000000254 0.000000044 25 6 0.000001224 -0.000000311 0.000000238 26 6 0.000001218 -0.000000413 0.000000161 27 6 0.000001796 -0.000000472 0.000000359 28 6 0.000002399 -0.000000432 0.000000635 29 6 0.000002416 -0.000000331 0.000000705 30 6 0.000001835 -0.000000287 0.000000503 31 6 0.000002993 -0.000000478 0.000000851 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002101 -0.000000395 -0.000001184 34 1 -0.000001689 0.000000937 0.000000074 35 1 -0.000000767 0.000001742 0.000001125 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000166 -0.000000277 -0.000000302 38 1 0.000000760 -0.000000437 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002871 -0.000000308 0.000000919 41 1 0.000001828 -0.000000214 0.000000574 42 1 -0.000000230 -0.000000704 -0.000000671 43 1 -0.000000748 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 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= 6.37D-12 DEPred=-2.77D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.51422854D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.686556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359438 1.446863 3 9 0 3.021739 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184179 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726647 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071461 6.440556 12.146416 27 6 0 0.704654 6.915507 13.391571 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737161 9.179106 12.527204 30 6 0 1.103394 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175288 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203408 5.376443 12.014761 39 1 0 0.550194 6.231383 14.212719 40 1 0 0.605558 10.239827 12.682329 41 1 0 1.261108 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814864 8.398730 7.279534 7.192878 27 C 6.042411 11.987731 9.412370 8.616456 8.521823 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844549 8.778132 7.119590 7.019206 39 H 6.725655 12.837996 10.434146 9.396028 9.285060 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352143 5.932655 6.575014 6.575291 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869541 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155662 10.523699 9.440566 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977190 10.962701 8.704441 7.910416 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881646 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156498 8.403660 8.920467 41 H 9.916861 9.034381 6.731682 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367838 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972407 10.310306 9.714100 8.695067 27 C 10.161154 11.131904 11.379096 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079457 10.555273 10.047925 8.986051 39 H 11.037497 12.032329 12.339920 11.742583 10.769494 40 H 9.884112 10.591998 10.414475 9.544383 8.797489 41 H 7.484922 8.279063 8.195804 7.334334 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512445 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205454 10.584655 9.764541 8.423524 35 H 11.150051 12.173069 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529023 7.244368 43 H 7.790618 9.043861 9.407603 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456757 9.351183 8.837678 11.423210 39 H 2.664813 14.566908 11.687104 11.013773 13.134803 40 H 2.667191 13.153022 11.410748 10.281927 11.082052 41 H 4.584259 10.742744 8.974723 7.876872 8.962893 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449411 10.359991 8.868511 43 H 3.377195 6.095172 7.739843 9.860260 9.135319 41 42 43 41 H 0.000000 42 H 6.508988 0.000000 43 H 6.764769 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066065529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714004531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2904 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 905 562. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000171 -0.000000396 2 9 -0.000001830 0.000001792 0.000000727 3 9 0.000000293 -0.000000017 0.000000113 4 8 -0.000001241 0.000000040 -0.000000476 5 1 -0.000001321 0.000000433 -0.000000193 6 7 -0.000002223 -0.000000203 -0.000001060 7 7 -0.000001154 -0.000000328 -0.000000742 8 7 -0.000001222 -0.000000444 -0.000000859 9 7 0.000000647 -0.000000203 0.000000108 10 7 0.000003485 -0.000000529 0.000001001 11 6 -0.000001752 -0.000000183 -0.000000866 12 6 -0.000001939 -0.000000343 -0.000001079 13 6 -0.000000675 -0.000000560 -0.000000747 14 6 -0.000000662 -0.000000068 -0.000000283 15 6 -0.000000707 0.000000528 0.000000084 16 6 -0.000001274 0.000000915 0.000000231 17 6 -0.000001281 0.000001333 0.000000579 18 6 -0.000000746 0.000001381 0.000000817 19 6 -0.000000179 0.000000872 0.000000699 20 6 -0.000000176 0.000000504 0.000000305 21 6 -0.000000043 -0.000000114 -0.000000099 22 6 0.000000046 -0.000000130 -0.000000116 23 6 -0.000000032 -0.000000233 -0.000000196 24 6 0.000000608 -0.000000257 0.000000039 25 6 0.000001227 -0.000000323 0.000000245 26 6 0.000001229 -0.000000403 0.000000170 27 6 0.000001812 -0.000000455 0.000000357 28 6 0.000002399 -0.000000425 0.000000626 29 6 0.000002398 -0.000000347 0.000000710 30 6 0.000001811 -0.000000280 0.000000524 31 6 0.000003008 -0.000000493 0.000000807 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001686 0.000000931 0.000000079 35 1 -0.000000776 0.000001749 0.000001111 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000173 -0.000000279 -0.000000295 38 1 0.000000777 -0.000000439 -0.000000047 39 1 0.000001805 -0.000000533 0.000000298 40 1 0.000002865 -0.000000317 0.000000916 41 1 0.000001818 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000010 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=-2.69D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.43577914D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.606067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051936 2.318910 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071495 6.440558 12.146425 27 6 0 0.704690 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737128 9.179103 12.527197 30 6 0 1.103360 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203470 5.376448 12.014777 39 1 0 0.550257 6.231386 14.212735 40 1 0 0.605500 10.239821 12.682316 41 1 0 1.261048 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214897 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069663 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844581 8.778128 7.119590 7.019217 39 H 6.725655 12.838024 10.434144 9.396028 9.285069 40 H 7.133312 11.627275 8.204771 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742550 8.102385 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456624 10.036580 8.126090 7.271985 8.210283 27 C 12.712941 11.355736 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881632 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350563 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400013 7.389380 26 C 8.938903 9.972424 10.310323 9.714111 8.695073 27 C 10.161166 11.131920 11.379113 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772156 7.657691 38 H 8.977718 10.079482 10.555297 10.047940 8.986058 39 H 11.037513 12.032352 12.339943 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484909 8.279046 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001625 7.057910 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833647 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150071 12.173089 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282700 9.431402 9.542930 8.529032 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423239 39 H 2.664813 14.566902 11.687093 11.013790 13.134831 40 H 2.667191 13.153031 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876858 8.962874 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359976 8.868526 43 H 3.377195 6.095169 7.739817 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065340889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713279885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2983 2898. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000155 -0.000000364 2 9 -0.000001830 0.000001782 0.000000712 3 9 0.000000337 0.000000007 0.000000137 4 8 -0.000001232 0.000000061 -0.000000454 5 1 -0.000001335 0.000000420 -0.000000194 6 7 -0.000002266 -0.000000173 -0.000001086 7 7 -0.000001118 -0.000000342 -0.000000739 8 7 -0.000001260 -0.000000431 -0.000000876 9 7 0.000000631 -0.000000194 0.000000090 10 7 0.000003491 -0.000000534 0.000000982 11 6 -0.000001752 -0.000000195 -0.000000880 12 6 -0.000001869 -0.000000342 -0.000001044 13 6 -0.000000707 -0.000000562 -0.000000741 14 6 -0.000000676 -0.000000006 -0.000000324 15 6 -0.000000684 0.000000417 0.000000123 16 6 -0.000001244 0.000000931 0.000000254 17 6 -0.000001285 0.000001376 0.000000596 18 6 -0.000000754 0.000001351 0.000000815 19 6 -0.000000229 0.000000956 0.000000632 20 6 -0.000000207 0.000000440 0.000000316 21 6 -0.000000041 -0.000000108 -0.000000116 22 6 0.000000030 -0.000000161 -0.000000093 23 6 -0.000000018 -0.000000255 -0.000000227 24 6 0.000000621 -0.000000253 0.000000044 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001218 -0.000000413 0.000000161 27 6 0.000001796 -0.000000472 0.000000359 28 6 0.000002399 -0.000000432 0.000000635 29 6 0.000002416 -0.000000331 0.000000705 30 6 0.000001835 -0.000000287 0.000000503 31 6 0.000002993 -0.000000479 0.000000851 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000395 -0.000001184 34 1 -0.000001689 0.000000937 0.000000074 35 1 -0.000000767 0.000001742 0.000001125 36 1 0.000000414 -0.000000138 0.000000060 37 1 -0.000000166 -0.000000277 -0.000000302 38 1 0.000000761 -0.000000437 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002871 -0.000000308 0.000000919 41 1 0.000001828 -0.000000214 0.000000574 42 1 -0.000000230 -0.000000704 -0.000000671 43 1 -0.000000748 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 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= 2.86D-11 DEPred=-2.61D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.36963410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.523643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359438 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526648 9.444735 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071461 6.440556 12.146416 27 6 0 0.704655 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737160 9.179106 12.527204 30 6 0 1.103393 8.694036 11.286658 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222203 35 1 0 -0.175287 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203409 5.376443 12.014762 39 1 0 0.550195 6.231383 14.212719 40 1 0 0.605557 10.239827 12.682328 41 1 0 1.261107 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412370 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844550 8.778132 7.119590 7.019207 39 H 6.725655 12.837996 10.434146 9.396028 9.285060 40 H 7.133312 11.627290 8.204766 9.012854 8.976902 41 H 4.949786 9.352143 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869541 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453035 9.461616 3.706819 4.818507 27 C 12.604964 11.666320 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149165 10.543069 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704441 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156498 8.403661 8.920467 41 H 9.916861 9.034381 6.731682 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367838 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972408 10.310306 9.714100 8.695067 27 C 10.161154 11.131905 11.379097 10.738953 9.776887 28 C 10.400108 11.269746 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079457 10.555273 10.047925 8.986051 39 H 11.037497 12.032330 12.339921 11.742584 10.769494 40 H 9.884112 10.591998 10.414474 9.544383 8.797489 41 H 7.484922 8.279063 8.195804 7.334334 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512445 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928008 10.205455 10.584655 9.764541 8.423524 35 H 11.150051 12.173069 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529024 7.244368 43 H 7.790618 9.043861 9.407603 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456757 9.351183 8.837678 11.423211 39 H 2.664813 14.566908 11.687104 11.013773 13.134804 40 H 2.667191 13.153023 11.410748 10.281927 11.082052 41 H 4.584259 10.742745 8.974723 7.876872 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449411 10.359991 8.868511 43 H 3.377195 6.095172 7.739843 9.860260 9.135319 41 42 43 41 H 0.000000 42 H 6.508988 0.000000 43 H 6.764770 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066057403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713996405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3420 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2353 2156. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000171 -0.000000396 2 9 -0.000001830 0.000001792 0.000000727 3 9 0.000000293 -0.000000017 0.000000113 4 8 -0.000001241 0.000000040 -0.000000476 5 1 -0.000001322 0.000000432 -0.000000193 6 7 -0.000002224 -0.000000202 -0.000001061 7 7 -0.000001153 -0.000000329 -0.000000742 8 7 -0.000001223 -0.000000444 -0.000000859 9 7 0.000000647 -0.000000202 0.000000108 10 7 0.000003485 -0.000000529 0.000001000 11 6 -0.000001752 -0.000000183 -0.000000866 12 6 -0.000001938 -0.000000343 -0.000001078 13 6 -0.000000676 -0.000000560 -0.000000747 14 6 -0.000000662 -0.000000066 -0.000000284 15 6 -0.000000707 0.000000527 0.000000085 16 6 -0.000001273 0.000000915 0.000000232 17 6 -0.000001281 0.000001334 0.000000579 18 6 -0.000000746 0.000001382 0.000000818 19 6 -0.000000180 0.000000870 0.000000697 20 6 -0.000000177 0.000000504 0.000000304 21 6 -0.000000042 -0.000000114 -0.000000100 22 6 0.000000045 -0.000000130 -0.000000115 23 6 -0.000000032 -0.000000234 -0.000000196 24 6 0.000000608 -0.000000257 0.000000040 25 6 0.000001227 -0.000000323 0.000000245 26 6 0.000001228 -0.000000403 0.000000171 27 6 0.000001812 -0.000000455 0.000000357 28 6 0.000002399 -0.000000425 0.000000626 29 6 0.000002398 -0.000000347 0.000000710 30 6 0.000001812 -0.000000280 0.000000523 31 6 0.000003008 -0.000000493 0.000000807 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000931 0.000000078 35 1 -0.000000776 0.000001749 0.000001111 36 1 0.000000413 -0.000000133 0.000000056 37 1 -0.000000173 -0.000000280 -0.000000294 38 1 0.000000777 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000317 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000010 Search for a local minimum. Step number 196 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.96D-11 DEPred=-2.52D-12 R=-7.75D+00 Trust test=-7.75D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.29024769D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-2.443112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707145 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526660 9.444747 2.298544 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071494 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737129 9.179103 12.527197 30 6 0 1.103361 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644210 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203469 5.376448 12.014776 39 1 0 0.550256 6.231386 14.212735 40 1 0 0.605501 10.239821 12.682316 41 1 0 1.261049 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310538 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049336 6.339125 6.286190 26 C 4.667258 10.814885 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019217 39 H 6.725655 12.838023 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204771 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387957 6.599952 13.659974 18 C 5.447328 4.458820 4.869539 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129404 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760540 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155651 10.523687 9.440551 4.061913 5.615965 39 H 13.413383 12.575763 11.583501 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126090 7.271985 8.210282 27 C 12.712941 11.355736 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881633 8.164340 7.315455 8.345310 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350563 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714111 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079481 10.555297 10.047940 8.986058 39 H 11.037513 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563970 7.929509 35 H 6.001624 7.057910 9.137995 8.878782 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150071 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431402 9.542930 8.529032 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423239 39 H 2.664813 14.566902 11.687093 11.013789 13.134830 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359976 8.868526 43 H 3.377195 6.095169 7.739817 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065353063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713292059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2055 649. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1712 197. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000603 -0.000000155 -0.000000363 2 9 -0.000001830 0.000001782 0.000000712 3 9 0.000000337 0.000000007 0.000000137 4 8 -0.000001233 0.000000061 -0.000000454 5 1 -0.000001334 0.000000420 -0.000000195 6 7 -0.000002266 -0.000000173 -0.000001086 7 7 -0.000001119 -0.000000342 -0.000000739 8 7 -0.000001259 -0.000000432 -0.000000876 9 7 0.000000632 -0.000000195 0.000000090 10 7 0.000003491 -0.000000534 0.000000982 11 6 -0.000001752 -0.000000195 -0.000000879 12 6 -0.000001870 -0.000000342 -0.000001044 13 6 -0.000000706 -0.000000562 -0.000000741 14 6 -0.000000677 -0.000000007 -0.000000323 15 6 -0.000000684 0.000000418 0.000000122 16 6 -0.000001245 0.000000931 0.000000254 17 6 -0.000001286 0.000001374 0.000000596 18 6 -0.000000755 0.000001349 0.000000813 19 6 -0.000000228 0.000000960 0.000000634 20 6 -0.000000206 0.000000438 0.000000317 21 6 -0.000000041 -0.000000108 -0.000000115 22 6 0.000000031 -0.000000159 -0.000000094 23 6 -0.000000018 -0.000000255 -0.000000227 24 6 0.000000621 -0.000000253 0.000000043 25 6 0.000001224 -0.000000312 0.000000238 26 6 0.000001218 -0.000000413 0.000000161 27 6 0.000001797 -0.000000471 0.000000359 28 6 0.000002399 -0.000000432 0.000000634 29 6 0.000002415 -0.000000331 0.000000705 30 6 0.000001835 -0.000000287 0.000000503 31 6 0.000002993 -0.000000479 0.000000850 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000937 0.000000074 35 1 -0.000000767 0.000001742 0.000001124 36 1 0.000000414 -0.000000139 0.000000060 37 1 -0.000000166 -0.000000276 -0.000000302 38 1 0.000000761 -0.000000437 -0.000000044 39 1 0.000001797 -0.000000535 0.000000298 40 1 0.000002870 -0.000000308 0.000000919 41 1 0.000001827 -0.000000214 0.000000574 42 1 -0.000000230 -0.000000704 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 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= -5.37D-11 DEPred=-2.44D-12 R= 2.20D+01 Trust test= 2.20D+01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.23569145D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.363961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707140 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589924 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051924 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071462 6.440556 12.146417 27 6 0 0.704656 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737160 9.179106 12.527204 30 6 0 1.103393 8.694036 11.286658 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175287 9.935748 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203410 5.376443 12.014762 39 1 0 0.550196 6.231383 14.212719 40 1 0 0.605556 10.239827 12.682328 41 1 0 1.261106 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840546 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248673 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969851 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075187 38 H 4.375172 10.844550 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285060 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149165 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402739 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036587 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156499 8.403661 8.920467 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738953 9.776887 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037826 8.250186 7.342851 31 C 11.757836 12.579554 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079458 10.555274 10.047925 8.986051 39 H 11.037497 12.032330 12.339921 11.742584 10.769494 40 H 9.884112 10.591998 10.414474 9.544383 8.797489 41 H 7.484922 8.279062 8.195804 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833642 11.512445 33 H 9.611150 10.960864 11.502313 10.794607 9.422750 34 H 8.928009 10.205455 10.584655 9.764541 8.423524 35 H 11.150052 12.173069 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431412 9.542931 8.529024 7.244368 43 H 7.790618 9.043860 9.407603 8.602458 7.276773 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423211 39 H 2.664813 14.566908 11.687104 11.013774 13.134804 40 H 2.667191 13.153023 11.410748 10.281926 11.082052 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449411 10.359991 8.868511 43 H 3.377195 6.095172 7.739842 9.860259 9.135319 41 42 43 41 H 0.000000 42 H 6.508988 0.000000 43 H 6.764770 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066050780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713989782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000027 -0.000015 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2983 2898. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000599 -0.000000171 -0.000000396 2 9 -0.000001830 0.000001792 0.000000727 3 9 0.000000293 -0.000000017 0.000000113 4 8 -0.000001241 0.000000040 -0.000000476 5 1 -0.000001322 0.000000432 -0.000000193 6 7 -0.000002225 -0.000000201 -0.000001061 7 7 -0.000001153 -0.000000329 -0.000000742 8 7 -0.000001223 -0.000000444 -0.000000859 9 7 0.000000647 -0.000000201 0.000000107 10 7 0.000003485 -0.000000529 0.000001000 11 6 -0.000001752 -0.000000183 -0.000000866 12 6 -0.000001937 -0.000000343 -0.000001077 13 6 -0.000000676 -0.000000560 -0.000000747 14 6 -0.000000661 -0.000000065 -0.000000285 15 6 -0.000000708 0.000000526 0.000000085 16 6 -0.000001273 0.000000915 0.000000232 17 6 -0.000001281 0.000001336 0.000000580 18 6 -0.000000745 0.000001383 0.000000819 19 6 -0.000000181 0.000000867 0.000000696 20 6 -0.000000178 0.000000506 0.000000304 21 6 -0.000000042 -0.000000114 -0.000000101 22 6 0.000000045 -0.000000131 -0.000000114 23 6 -0.000000032 -0.000000234 -0.000000196 24 6 0.000000608 -0.000000258 0.000000041 25 6 0.000001227 -0.000000322 0.000000245 26 6 0.000001228 -0.000000404 0.000000171 27 6 0.000001812 -0.000000455 0.000000357 28 6 0.000002399 -0.000000425 0.000000626 29 6 0.000002398 -0.000000347 0.000000710 30 6 0.000001812 -0.000000280 0.000000523 31 6 0.000003008 -0.000000493 0.000000808 32 1 -0.000001848 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000931 0.000000078 35 1 -0.000000775 0.000001748 0.000001112 36 1 0.000000413 -0.000000133 0.000000056 37 1 -0.000000173 -0.000000280 -0.000000294 38 1 0.000000776 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000317 0.000000916 41 1 0.000001819 -0.000000214 0.000000568 42 1 -0.000000236 -0.000000695 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000010 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= 2.68D-11 DEPred=-2.36D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.15449759D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.284096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707144 5.031704 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526660 9.444746 2.298545 19 6 0 1.345486 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071493 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737129 9.179103 12.527197 30 6 0 1.103361 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935762 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985578 38 1 0 1.203468 5.376448 12.014776 39 1 0 0.550255 6.231386 14.212735 40 1 0 0.605502 10.239821 12.682316 41 1 0 1.261050 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050555 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814884 8.398728 7.279534 7.192884 27 C 6.042411 11.987750 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268763 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019217 39 H 6.725655 12.838023 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440551 4.061913 5.615965 39 H 13.413384 12.575763 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446812 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147459 10.237249 9.412688 10.330602 40 H 12.350562 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258665 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278667 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714110 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612507 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079481 10.555296 10.047940 8.986058 39 H 11.037513 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563970 7.929509 35 H 6.001624 7.057910 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512449 33 H 9.611141 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205466 10.584659 9.764537 8.423519 35 H 11.150070 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423238 39 H 2.664813 14.566902 11.687093 11.013789 13.134830 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132074 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359977 8.868525 43 H 3.377195 6.095169 7.739818 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764788 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065364924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713303920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2129 1832. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 Conv=0.89D-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 -0.000000636 -0.000000110 -0.000000236 2 9 -0.000001840 0.000001758 0.000000685 3 9 0.000000403 0.000000090 0.000000211 4 8 -0.000001281 0.000000069 -0.000000451 5 1 -0.000001297 0.000000410 -0.000000205 6 7 -0.000002263 -0.000000187 -0.000001096 7 7 -0.000001116 -0.000000367 -0.000000714 8 7 -0.000001262 -0.000000438 -0.000000881 9 7 0.000000661 -0.000000356 -0.000000000 10 7 0.000003486 -0.000000528 0.000000997 11 6 -0.000001753 -0.000000188 -0.000000890 12 6 -0.000001870 -0.000000317 -0.000001017 13 6 -0.000000700 -0.000000561 -0.000000729 14 6 -0.000000738 0.000000079 -0.000000169 15 6 -0.000000628 0.000000181 0.000000174 16 6 -0.000001206 0.000001004 0.000000269 17 6 -0.000001307 0.000001265 0.000000620 18 6 -0.000000950 0.000000958 0.000000617 19 6 -0.000000235 0.000001899 0.000000599 20 6 -0.000000089 -0.000000007 0.000000455 21 6 -0.000000100 -0.000000188 0.000000008 22 6 0.000000060 -0.000000022 -0.000000143 23 6 0.000000016 -0.000000273 -0.000000350 24 6 0.000000646 -0.000000145 -0.000000081 25 6 0.000001224 -0.000000320 0.000000244 26 6 0.000001200 -0.000000429 0.000000207 27 6 0.000001769 -0.000000345 0.000000381 28 6 0.000002381 -0.000000417 0.000000699 29 6 0.000002407 -0.000000408 0.000000802 30 6 0.000001832 -0.000000240 0.000000528 31 6 0.000003053 -0.000000557 0.000000647 32 1 -0.000001850 -0.000000079 -0.000000834 33 1 -0.000002099 -0.000000390 -0.000001191 34 1 -0.000001692 0.000000959 0.000000074 35 1 -0.000000779 0.000001793 0.000001102 36 1 0.000000420 -0.000000237 0.000000044 37 1 -0.000000157 -0.000000239 -0.000000320 38 1 0.000000747 -0.000000433 -0.000000053 39 1 0.000001789 -0.000000529 0.000000262 40 1 0.000002893 -0.000000331 0.000000904 41 1 0.000001843 -0.000000225 0.000000580 42 1 -0.000000225 -0.000000728 -0.000000682 43 1 -0.000000758 -0.000000872 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000078 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= 4.09D-12 DEPred=-2.28D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.54147219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13513 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.07224 -0.00000 0.00000 -0.00010 -0.00010 0.07214 D82 -3.06853 -0.00000 0.00000 -0.00009 -0.00009 -3.06863 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.458024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234411 5.337687 7.762976 2 9 0 -0.207808 7.359407 1.446875 3 9 0 3.021721 10.099792 4.842641 4 8 0 2.778020 5.894571 5.090838 5 1 0 1.833386 5.707132 5.031710 6 7 0 4.858094 6.236932 1.509918 7 7 0 4.811933 8.239458 2.552729 8 7 0 4.709563 7.232509 3.448181 9 7 0 1.913370 7.710855 8.767356 10 7 0 -0.152265 9.184182 15.913779 11 6 0 4.902495 7.589938 1.410657 12 6 0 4.726659 6.050777 2.807208 13 6 0 4.458345 7.509271 4.837486 14 6 0 2.967661 7.287507 5.177277 15 6 0 2.070902 8.054725 4.158667 16 6 0 1.280507 7.344761 3.255840 17 6 0 0.549326 8.051901 2.318923 18 6 0 0.526626 9.444712 2.298555 19 6 0 1.345449 10.136864 3.167228 20 6 0 2.114397 9.440410 4.052142 21 6 0 2.615263 7.815127 6.503891 22 6 0 2.246382 7.099554 7.624132 23 6 0 1.783864 5.497919 9.376054 24 6 0 1.659231 6.840550 9.749082 25 6 0 1.273360 7.321749 11.081136 26 6 0 1.071395 6.440551 12.146398 27 6 0 0.704586 6.915503 13.391552 28 6 0 0.535422 8.288956 13.586157 29 6 0 0.737226 9.179113 12.527218 30 6 0 1.103461 8.694042 11.286673 31 6 0 0.155954 8.783334 14.871021 32 1 0 5.010941 8.109769 0.473422 33 1 0 4.644244 5.110485 3.323692 34 1 0 1.264722 6.266205 3.222210 35 1 0 -0.175317 9.935717 1.632011 36 1 0 2.629782 8.888799 6.625501 37 1 0 1.621482 4.624659 9.985582 38 1 0 1.203286 5.376434 12.014731 39 1 0 0.550072 6.231375 14.212686 40 1 0 0.605674 10.239838 12.682355 41 1 0 1.261227 9.371736 10.461080 42 1 0 4.739383 8.538956 5.022760 43 1 0 5.050572 6.842245 5.460670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067172 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785161 4.443819 4.554487 0.964864 0.000000 6 N 6.840547 5.189150 5.422269 4.155347 4.672533 7 N 6.496966 5.214901 3.450999 4.009650 4.629228 8 N 5.322986 5.310542 3.607581 2.866925 3.620322 9 N 2.596877 7.629702 4.726400 4.190858 4.239853 10 N 9.323483 14.581639 11.553469 11.685211 11.595348 11 C 7.248673 5.115628 4.649214 4.575084 5.106507 12 C 5.592802 5.283179 4.841933 3.006087 3.665723 13 C 4.268507 5.769894 2.962214 2.344128 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516644 3.609681 2.356730 2.456670 2.515911 16 C 5.025192 2.342573 3.624909 2.777195 2.478148 17 C 6.312225 1.346576 4.083595 4.159888 3.808670 18 C 7.045855 2.369229 3.623120 5.046694 4.811160 19 C 6.703973 3.617525 2.370289 4.873354 4.830828 20 C 5.533265 4.063327 1.372192 3.753965 3.869868 21 C 2.805004 5.809546 2.853885 2.389925 2.687431 22 C 1.767369 6.651998 4.164046 2.855206 2.971541 23 C 1.682464 8.384735 6.577337 4.416871 4.349660 24 C 2.556178 8.525356 6.045842 4.883216 4.854746 25 C 3.983755 9.747525 7.049334 6.339125 6.286188 26 C 4.667259 10.814826 8.398732 7.279533 7.192866 27 C 6.042412 11.987695 9.412370 8.616455 8.521814 28 C 6.745812 12.197484 9.268759 9.106743 9.029345 29 C 6.300486 11.268470 8.069653 8.381695 8.332998 30 C 4.996059 10.016102 6.868873 7.002111 6.969863 31 C 8.168033 13.504354 10.512568 10.529584 10.444560 32 H 8.278355 5.361529 5.196851 5.586911 6.053718 33 H 5.056299 5.667672 5.461957 2.687078 3.342789 34 H 4.735082 2.552499 4.517659 2.433096 1.977430 35 H 8.033517 2.583158 4.533885 6.084122 5.785652 36 H 3.749741 6.099928 2.190597 3.367873 3.646562 37 H 2.413311 9.150665 7.641178 5.187367 5.075185 38 H 4.375173 10.844489 8.778138 7.119588 7.019185 39 H 6.725655 12.837943 10.434149 9.396026 9.285044 40 H 7.133313 11.627324 8.204756 9.012856 8.976919 41 H 4.949788 9.352188 5.932644 6.575016 6.575313 42 H 4.902223 6.217152 2.327878 3.293076 4.057600 43 H 3.936378 6.635402 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028361 0.000000 10 N 15.532585 14.284727 13.521743 7.583462 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441268 12 C 1.317153 2.205074 1.344480 6.796603 14.331933 13 C 3.584879 2.424522 1.438707 4.686301 12.113931 14 C 4.257578 3.346013 2.454999 3.765557 11.340361 15 C 4.253079 3.182202 2.853657 4.624184 12.016689 16 C 4.132149 3.710231 3.436280 5.559798 12.870887 17 C 4.744901 4.273132 4.387961 6.599941 13.659956 18 C 5.447331 4.458822 4.869542 6.839204 13.634628 19 C 5.504073 3.999283 4.453254 6.129396 12.869550 20 C 4.924738 3.311679 3.460416 5.026432 12.078983 21 C 5.697434 4.540605 3.750053 2.372088 9.903511 22 C 6.704385 5.796599 4.850104 1.338487 8.877918 23 C 8.477802 7.952546 6.834339 2.298776 7.751063 24 C 8.858945 7.980223 7.011385 1.336339 6.839416 25 C 10.277906 9.278869 8.371228 2.431993 5.371732 26 C 11.292266 10.453046 9.461631 3.706820 4.818507 27 C 12.604972 11.666329 10.724317 4.845300 3.498960 28 C 12.989682 11.833322 11.014449 5.045174 2.586923 29 C 12.125134 10.815573 10.099389 4.204243 3.501430 30 C 10.757305 9.499536 8.751115 2.823042 4.819460 31 C 14.391433 13.180070 12.394421 6.441540 1.158889 32 H 2.145974 2.092831 3.116024 8.862473 16.316179 33 H 2.145784 3.226914 2.126675 6.622166 14.075219 34 H 3.980593 4.113957 3.584932 5.766837 13.099556 35 H 6.247491 5.347679 5.870933 7.760527 14.301546 36 H 6.177942 4.665929 4.142964 2.547222 9.700471 37 H 9.214769 8.859630 7.686010 3.330747 7.686283 38 H 11.155679 10.523721 9.440592 4.061918 5.615963 39 H 13.413404 12.575788 11.583532 5.805089 3.479377 40 H 12.606732 11.149146 10.543050 4.840769 3.482956 41 H 10.143360 8.742515 8.102349 2.460186 5.636051 42 H 4.201603 2.489179 2.046214 4.763833 11.956540 43 H 4.001486 3.235007 2.078149 4.640118 11.908891 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558963 0.000000 16 C 4.072298 3.708318 3.553494 2.557672 1.394227 17 C 4.470843 4.657577 4.681670 3.821365 2.387438 18 C 4.834953 5.423817 5.064633 4.347324 2.788703 19 C 4.714335 5.315853 4.402741 3.845868 2.417547 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608295 2.503478 1.470534 2.419465 22 C 6.775152 5.518556 3.581347 2.557864 3.598971 23 C 8.806245 7.219101 5.638882 4.715265 5.817283 24 C 8.978290 7.630365 5.692628 4.776312 5.735542 25 C 10.332507 9.055303 7.011595 6.142261 7.006704 26 C 11.456639 10.036600 8.126118 7.271988 8.210264 27 C 12.712953 11.355754 9.360306 8.528435 9.402703 28 C 12.953870 11.779713 9.619588 8.810672 9.554587 29 C 11.977182 10.962693 8.704429 7.910414 8.548426 30 C 10.638957 9.592483 7.365524 6.540512 7.221713 31 C 14.322543 13.186879 10.991161 10.203522 10.906531 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274037 3.493371 3.788609 2.786637 2.173864 35 H 5.597843 6.364213 6.134617 5.427728 3.868801 36 H 5.834969 5.199098 2.905811 2.185326 2.663325 37 H 9.648175 7.950157 6.547647 5.658865 6.776450 38 H 11.446839 9.881668 8.164389 7.315462 8.345283 39 H 13.589747 12.147486 10.237285 9.412692 10.330578 40 H 12.350540 11.491269 9.156475 8.403656 8.920475 41 H 9.916844 9.034364 6.731653 5.930809 6.489260 42 H 3.738252 3.331645 1.083309 2.174626 2.846388 43 H 4.121113 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794264 2.387573 1.379905 0.000000 20 C 2.391906 2.716883 2.365608 1.363599 0.000000 21 C 3.542972 4.673127 4.970191 4.258663 2.983871 22 C 4.480515 5.650859 6.067874 5.468174 4.272720 23 C 6.412582 7.605919 8.200537 7.762830 6.632987 24 C 6.523791 7.609634 7.973381 7.367832 6.278660 25 C 7.825333 8.822342 9.066328 8.400000 7.389372 26 C 8.938867 9.972376 10.310275 9.714079 8.695055 27 C 10.161133 11.131875 11.379067 10.738933 9.776876 28 C 10.400101 11.269736 11.346621 10.612492 9.732237 29 C 9.466702 10.272059 10.234278 9.428501 8.590215 30 C 8.145317 9.007772 9.037838 8.250193 7.342853 31 C 11.757828 12.579543 12.595305 11.841693 11.014326 32 H 4.716272 4.828585 5.022177 4.980114 4.792474 33 H 4.038728 5.140997 6.065576 6.014235 5.067447 34 H 1.079196 2.125190 3.391288 3.871891 3.389147 35 H 3.386635 2.132069 1.085399 2.170272 3.368257 36 H 3.944517 4.855441 4.843012 3.894461 2.681804 37 H 7.266681 8.466001 9.139037 8.772146 7.657684 38 H 8.977663 10.079409 10.555227 10.047896 8.986036 39 H 11.037465 12.032287 12.339879 11.742556 10.769479 40 H 9.884132 10.592024 10.414499 9.544397 8.797495 41 H 7.484950 8.279099 8.195839 7.334356 6.465841 42 H 4.063487 5.010442 5.097941 4.185104 2.940283 43 H 4.396269 5.620948 6.102285 5.462813 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548387 1.467929 0.000000 26 C 6.009233 4.718662 3.011806 2.500535 1.397170 27 C 7.204158 5.972784 4.393019 3.766239 2.413828 28 C 7.396536 6.315679 5.203216 4.252525 2.784811 29 C 6.455072 5.535555 4.957467 3.746600 2.414207 30 C 5.092450 4.154861 3.785316 2.471538 1.397963 31 C 8.774650 7.728027 6.605960 5.680537 4.212844 32 H 6.495586 7.732786 9.823067 9.943980 11.274488 33 H 4.641714 5.310360 6.705443 7.293083 8.742453 34 H 3.872022 4.586398 6.223308 6.563960 7.929499 35 H 6.001621 7.057900 9.137978 8.878765 9.910472 36 H 1.080635 2.084624 4.447379 3.859281 4.914082 37 H 4.825853 3.477363 1.077254 2.228795 2.931845 38 H 6.189528 4.830585 2.704523 2.735815 2.158879 39 H 8.136265 6.858589 5.045118 4.639514 3.393916 40 H 6.934775 6.175672 5.899624 4.611858 3.394842 41 H 4.462711 3.765848 4.056709 2.659370 2.141743 42 H 2.688784 3.879958 6.077349 5.891523 7.085113 43 H 2.822328 3.551093 5.273407 5.467328 6.788733 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784388 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432405 13.669274 13.856630 12.833633 11.512436 33 H 9.611164 10.960876 11.502316 10.794601 9.422744 34 H 8.927985 10.205433 10.584649 9.764551 8.423536 35 H 11.150014 12.173033 12.087952 10.959504 9.817817 36 H 6.237210 7.306143 7.293619 6.204540 4.908575 37 H 2.875619 4.205864 5.250784 5.290073 4.303610 38 H 1.080314 2.124400 3.376123 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282733 9.431430 9.542932 8.529007 7.244349 43 H 7.790647 9.043885 9.407608 8.602442 7.276755 31 32 33 34 35 31 C 0.000000 32 H 15.209057 0.000000 33 H 12.921895 4.153819 0.000000 34 H 11.969131 4.998872 3.573116 0.000000 35 H 13.293197 5.619046 7.026579 4.250620 0.000000 36 H 8.609270 6.642656 5.407001 4.508190 5.822333 37 H 6.581022 10.682491 7.331705 6.968870 10.060714 38 H 4.567523 12.456772 9.351207 8.837640 11.423155 39 H 2.664813 14.566918 11.687122 11.013741 13.134753 40 H 2.667191 13.153008 11.410736 10.281948 11.082082 41 H 4.584258 10.742729 8.974707 7.876901 8.962934 42 H 10.865348 4.577600 3.827570 4.525555 6.132078 43 H 10.783312 5.145952 2.780425 4.435672 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589036 2.203973 0.000000 39 H 8.303762 4.647350 2.447166 0.000000 40 H 6.527465 6.311472 4.945257 4.291012 0.000000 41 H 4.100955 4.784414 4.287147 4.943901 2.473341 42 H 2.672375 7.047882 8.449449 10.360019 8.868481 43 H 3.377194 6.095177 7.739892 9.860297 9.135289 41 42 43 41 H 0.000000 42 H 6.508949 0.000000 43 H 6.764729 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): 0.3355173 0.0584718 0.0557015 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6068490475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5716429470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000083 -0.000047 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3373 2676. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.81D-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 -0.000000576 -0.000000244 -0.000000528 2 9 -0.000001818 0.000001826 0.000000767 3 9 0.000000137 -0.000000139 -0.000000039 4 8 -0.000001224 -0.000000023 -0.000000496 5 1 -0.000001343 0.000000449 -0.000000187 6 7 -0.000002170 -0.000000206 -0.000001013 7 7 -0.000001198 -0.000000325 -0.000000785 8 7 -0.000001164 -0.000000453 -0.000000785 9 7 0.000000639 -0.000000097 0.000000168 10 7 0.000003476 -0.000000521 0.000001022 11 6 -0.000001753 -0.000000161 -0.000000876 12 6 -0.000002030 -0.000000370 -0.000001155 13 6 -0.000000636 -0.000000553 -0.000000785 14 6 -0.000000584 -0.000000136 -0.000000273 15 6 -0.000000807 0.000000849 -0.000000041 16 6 -0.000001306 0.000000837 0.000000241 17 6 -0.000001303 0.000001357 0.000000497 18 6 -0.000000597 0.000001700 0.000000962 19 6 -0.000000143 0.000000142 0.000000766 20 6 -0.000000142 0.000000890 0.000000295 21 6 0.000000005 -0.000000088 -0.000000229 22 6 0.000000039 -0.000000174 -0.000000068 23 6 -0.000000069 -0.000000196 -0.000000063 24 6 0.000000578 -0.000000362 0.000000147 25 6 0.000001229 -0.000000327 0.000000232 26 6 0.000001243 -0.000000403 0.000000168 27 6 0.000001842 -0.000000540 0.000000331 28 6 0.000002392 -0.000000395 0.000000637 29 6 0.000002396 -0.000000315 0.000000641 30 6 0.000001792 -0.000000286 0.000000524 31 6 0.000002996 -0.000000469 0.000000857 32 1 -0.000001844 -0.000000088 -0.000000816 33 1 -0.000002111 -0.000000392 -0.000001177 34 1 -0.000001677 0.000000902 0.000000072 35 1 -0.000000757 0.000001726 0.000001124 36 1 0.000000409 -0.000000060 0.000000058 37 1 -0.000000193 -0.000000302 -0.000000275 38 1 0.000000802 -0.000000439 -0.000000042 39 1 0.000001815 -0.000000540 0.000000319 40 1 0.000002848 -0.000000302 0.000000917 41 1 0.000001803 -0.000000208 0.000000556 42 1 -0.000000247 -0.000000673 -0.000000657 43 1 -0.000000751 -0.000000890 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000071 Search for a local minimum. Step number 200 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 4.59D-11 DEPred=-2.46D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.18083117D-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: 0.42887 0.57113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 -0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 -0.00000 0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 -0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 0.00000 -0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 0.00000 -0.00000 2.03564 R17 2.03328 0.00000 -0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 -0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 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-0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 0.00000 3.14113 D97 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 -0.00000 0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 -0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.771377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337687 7.762973 2 9 0 -0.207800 7.359433 1.446863 3 9 0 3.021735 10.099792 4.842645 4 8 0 2.778004 5.894571 5.090835 5 1 0 1.833369 5.707139 5.031706 6 7 0 4.858089 6.236919 1.509921 7 7 0 4.811940 8.239445 2.552734 8 7 0 4.709560 7.232496 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902501 7.589925 1.410661 12 6 0 4.726648 6.050765 2.807211 13 6 0 4.458341 7.509260 4.837489 14 6 0 2.967654 7.287506 5.177277 15 6 0 2.070904 8.054732 4.158665 16 6 0 1.280508 7.344774 3.255834 17 6 0 0.549335 8.051920 2.318915 18 6 0 0.526646 9.444731 2.298548 19 6 0 1.345470 10.136876 3.167226 20 6 0 2.114410 9.440416 4.052142 21 6 0 2.615259 7.815126 6.503891 22 6 0 2.246373 7.099554 7.624131 23 6 0 1.783851 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273358 7.321748 11.081137 26 6 0 1.071451 6.440555 12.146414 27 6 0 0.704645 6.915506 13.391569 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737171 9.179107 12.527207 30 6 0 1.103404 8.694037 11.286661 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010954 8.109756 0.473427 33 1 0 4.644225 5.110473 3.323694 34 1 0 1.264715 6.266218 3.222203 35 1 0 -0.175291 9.935743 1.632002 36 1 0 2.629783 8.888798 6.625502 37 1 0 1.621460 4.624660 9.985580 38 1 0 1.203390 5.376442 12.014756 39 1 0 0.550177 6.231381 14.212714 40 1 0 0.605577 10.239828 12.682334 41 1 0 1.261126 9.371728 10.461056 42 1 0 4.739385 8.538943 5.022764 43 1 0 5.050562 6.842229 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785163 4.443821 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422271 4.155346 4.672534 7 N 6.496964 5.214899 3.451003 4.009650 4.629230 8 N 5.322984 5.310540 3.607584 2.866924 3.620322 9 N 2.596877 7.629710 4.726400 4.190859 4.239854 10 N 9.323482 14.581652 11.553471 11.685211 11.595349 11 C 7.248672 5.115625 4.649218 4.575084 5.106508 12 C 5.592798 5.283175 4.841935 3.006086 3.665723 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515912 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811161 19 C 6.703976 3.617524 2.370289 4.873354 4.830828 20 C 5.533268 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809548 2.853885 2.389925 2.687431 22 C 1.767370 6.652003 4.164046 2.855206 2.971541 23 C 1.682465 8.384745 6.577338 4.416872 4.349663 24 C 2.556178 8.525366 6.045843 4.883217 4.854748 25 C 3.983754 9.747537 7.049335 6.339125 6.286190 26 C 4.667259 10.814860 8.398729 7.279533 7.192877 27 C 6.042411 11.987728 9.412368 8.616455 8.521823 28 C 6.745811 12.197496 9.268760 9.106743 9.029346 29 C 6.300485 11.268460 8.069658 8.381694 8.332991 30 C 4.996058 10.016089 6.868877 7.002110 6.969854 31 C 8.168032 13.504366 10.512570 10.529585 10.444560 32 H 8.278354 5.361526 5.196855 5.586911 6.053720 33 H 5.056295 5.667668 5.461958 2.687076 3.342788 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190596 3.367873 3.646561 37 H 2.413312 9.150675 7.641179 5.187369 5.075188 38 H 4.375172 10.844541 8.778132 7.119589 7.019204 39 H 6.725654 12.837989 10.434145 9.396027 9.285058 40 H 7.133312 11.627298 8.204764 9.012855 8.976906 41 H 4.949787 9.352152 5.932652 6.575014 6.575295 42 H 4.902221 6.217149 2.327878 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441269 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113929 14 C 4.257578 3.346013 2.455000 3.765557 11.340362 15 C 4.253079 3.182202 2.853657 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273130 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504072 3.999283 4.453253 6.129401 12.869560 20 C 4.924739 3.311681 3.460417 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372088 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834336 2.298776 7.751062 24 C 8.858943 7.980222 7.011382 1.336339 6.839416 25 C 10.277904 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453036 9.461617 3.706819 4.818507 27 C 12.604964 11.666320 10.724305 4.845299 3.498960 28 C 12.989681 11.833322 11.014447 5.045174 2.586923 29 C 12.125140 10.815582 10.099397 4.204245 3.501430 30 C 10.757310 9.499546 8.751124 2.823044 4.819460 31 C 14.391432 13.180070 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075215 34 H 3.980590 4.113954 3.584929 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665931 4.142965 2.547222 9.700473 37 H 9.214767 8.859630 7.686008 3.330747 7.686278 38 H 11.155663 10.523702 9.440568 4.061915 5.615964 39 H 13.413392 12.575774 11.583514 5.805088 3.479377 40 H 12.606742 11.149162 10.543066 4.840771 3.482956 41 H 10.143371 8.742534 8.102369 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714334 5.315852 4.402739 3.845868 2.417546 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581346 2.557864 3.598974 23 C 8.806244 7.219098 5.638879 4.715265 5.817287 24 C 8.978289 7.630361 5.692624 4.776312 5.735546 25 C 10.332507 9.055300 7.011592 6.142261 7.006708 26 C 11.456630 10.036588 8.126102 7.271986 8.210274 27 C 12.712946 11.355744 9.360292 8.528434 9.402713 28 C 12.953870 11.779710 9.619586 8.810672 9.554592 29 C 11.977189 10.962699 8.704439 7.910416 8.548424 30 C 10.638965 9.592489 7.365536 6.540515 7.221710 31 C 14.322544 13.186876 10.991159 10.203522 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274034 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868801 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648174 7.950154 6.547645 5.658866 6.776454 38 H 11.446824 9.881647 8.164361 7.315458 8.345298 39 H 13.589736 12.147470 10.237264 9.412689 10.330592 40 H 12.350553 11.491281 9.156494 8.403660 8.920469 41 H 9.916859 9.034378 6.731677 5.930813 6.489250 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387572 1.379905 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412589 7.605928 8.200546 7.762836 6.632991 24 C 6.523798 7.609643 7.973390 7.367838 6.278664 25 C 7.825340 8.822352 9.066338 8.400008 7.389376 26 C 8.938888 9.972404 10.310303 9.714097 8.695065 27 C 10.161152 11.131901 11.379093 10.738951 9.776886 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466697 10.272052 10.234272 9.428499 8.590215 30 C 8.145309 9.007762 9.037829 8.250188 7.342852 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716271 4.828583 5.022175 4.980114 4.792476 33 H 4.038725 5.140994 6.065573 6.014233 5.067446 34 H 1.079196 2.125190 3.391288 3.871891 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266688 8.466010 9.139046 8.772152 7.657688 38 H 8.977695 10.079450 10.555267 10.047921 8.986049 39 H 11.037493 12.032324 12.339915 11.742580 10.769492 40 H 9.884117 10.592004 10.414481 9.544387 8.797491 41 H 7.484928 8.279070 8.195812 7.334339 6.465833 42 H 4.063485 5.010440 5.097938 4.185101 2.940282 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011806 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252524 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774651 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732786 9.823066 9.943980 11.274488 33 H 4.641713 5.310358 6.705438 7.293079 8.742448 34 H 3.872022 4.586401 6.223315 6.563966 7.929506 35 H 6.001623 7.057906 9.137988 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704524 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765851 4.056707 2.659370 2.141743 42 H 2.688784 3.879956 6.077346 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512443 33 H 9.611151 10.960864 11.502312 10.794605 9.422748 34 H 8.928006 10.205452 10.584655 9.764544 8.423527 35 H 11.150047 12.173066 12.087966 10.959497 9.817807 36 H 6.237207 7.306141 7.293620 6.204545 4.908580 37 H 2.875619 4.205863 5.250780 5.290068 4.303606 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282714 9.431414 9.542931 8.529021 7.244365 43 H 7.790621 9.043863 9.407603 8.602455 7.276769 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998870 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331702 6.968877 10.060724 38 H 4.567524 12.456759 9.351185 8.837673 11.423203 39 H 2.664813 14.566909 11.687105 11.013769 13.134798 40 H 2.667191 13.153021 11.410745 10.281932 11.082060 41 H 4.584258 10.742743 8.974720 7.876878 8.962902 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589029 2.203977 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527473 6.311467 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449416 10.359995 8.868506 43 H 3.377194 6.095172 7.739849 9.860264 9.135313 41 42 43 41 H 0.000000 42 H 6.508982 0.000000 43 H 6.764762 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066758431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714697424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000578 -0.000000204 -0.000000470 2 9 -0.000001802 0.000001824 0.000000764 3 9 0.000000320 -0.000000015 0.000000113 4 8 -0.000001200 0.000000051 -0.000000462 5 1 -0.000001368 0.000000421 -0.000000191 6 7 -0.000002242 -0.000000173 -0.000001062 7 7 -0.000001144 -0.000000337 -0.000000755 8 7 -0.000001238 -0.000000429 -0.000000855 9 7 0.000000630 -0.000000065 0.000000106 10 7 0.000003489 -0.000000533 0.000000986 11 6 -0.000001750 -0.000000195 -0.000000869 12 6 -0.000001908 -0.000000353 -0.000001086 13 6 -0.000000706 -0.000000567 -0.000000766 14 6 -0.000000611 -0.000000029 -0.000000409 15 6 -0.000000773 0.000000539 0.000000029 16 6 -0.000001271 0.000000919 0.000000249 17 6 -0.000001249 0.000001459 0.000000584 18 6 -0.000000615 0.000001597 0.000000960 19 6 -0.000000275 0.000000302 0.000000602 20 6 -0.000000289 0.000000701 0.000000223 21 6 0.000000007 -0.000000087 -0.000000234 22 6 0.000000007 -0.000000216 -0.000000030 23 6 -0.000000044 -0.000000266 -0.000000126 24 6 0.000000597 -0.000000347 0.000000123 25 6 0.000001221 -0.000000302 0.000000246 26 6 0.000001216 -0.000000422 0.000000175 27 6 0.000001803 -0.000000497 0.000000349 28 6 0.000002397 -0.000000424 0.000000638 29 6 0.000002416 -0.000000319 0.000000688 30 6 0.000001831 -0.000000275 0.000000500 31 6 0.000002986 -0.000000465 0.000000879 32 1 -0.000001848 -0.000000087 -0.000000816 33 1 -0.000002105 -0.000000399 -0.000001179 34 1 -0.000001683 0.000000935 0.000000078 35 1 -0.000000739 0.000001707 0.000001157 36 1 0.000000410 -0.000000061 0.000000073 37 1 -0.000000180 -0.000000306 -0.000000279 38 1 0.000000770 -0.000000447 -0.000000048 39 1 0.000001797 -0.000000540 0.000000307 40 1 0.000002867 -0.000000298 0.000000920 41 1 0.000001826 -0.000000207 0.000000562 42 1 -0.000000235 -0.000000687 -0.000000661 43 1 -0.000000739 -0.000000905 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000048 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= -2.59D-11 DEPred=-2.77D-11 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.47791382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 -0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 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2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08272 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13513 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00763 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06790 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 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0.00000 0.00000 0.00000 -3.10126 D64 0.09437 -0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06620 -0.00000 0.00000 -0.00000 -0.00000 -3.06620 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08059 -0.00000 0.00000 -0.00001 -0.00001 -3.08060 D80 0.06182 -0.00000 0.00000 -0.00001 -0.00001 0.06181 D81 0.07220 -0.00000 0.00000 -0.00001 -0.00001 0.07219 D82 -3.06857 -0.00000 0.00000 -0.00001 -0.00001 -3.06858 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13396 0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.235943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234397 5.337686 7.762974 2 9 0 -0.207803 7.359428 1.446868 3 9 0 3.021734 10.099792 4.842643 4 8 0 2.778008 5.894571 5.090835 5 1 0 1.833373 5.707138 5.031708 6 7 0 4.858089 6.236922 1.509919 7 7 0 4.811938 8.239448 2.552732 8 7 0 4.709561 7.232499 3.448182 9 7 0 1.913368 7.710854 8.767357 10 7 0 -0.152261 9.184180 15.913782 11 6 0 4.902499 7.589928 1.410659 12 6 0 4.726650 6.050768 2.807209 13 6 0 4.458343 7.509262 4.837487 14 6 0 2.967657 7.287506 5.177277 15 6 0 2.070904 8.054731 4.158665 16 6 0 1.280507 7.344772 3.255836 17 6 0 0.549332 8.051917 2.318918 18 6 0 0.526641 9.444728 2.298551 19 6 0 1.345466 10.136872 3.167227 20 6 0 2.114408 9.440415 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246376 7.099553 7.624132 23 6 0 1.783853 5.497918 9.376053 24 6 0 1.659227 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071440 6.440554 12.146411 27 6 0 0.704633 6.915506 13.391566 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737181 9.179108 12.527208 30 6 0 1.103415 8.694038 11.286663 31 6 0 0.155957 8.783333 14.871023 32 1 0 5.010950 8.109760 0.473425 33 1 0 4.644230 5.110475 3.323692 34 1 0 1.264716 6.266215 3.222205 35 1 0 -0.175297 9.935738 1.632006 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621463 4.624659 9.985581 38 1 0 1.203370 5.376440 12.014752 39 1 0 0.550156 6.231380 14.212709 40 1 0 0.605595 10.239830 12.682337 41 1 0 1.261146 9.371729 10.461060 42 1 0 4.739386 8.538945 5.022762 43 1 0 5.050565 6.842232 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067177 0.000000 3 F 5.641444 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443821 4.554488 0.964864 0.000000 6 N 6.840547 5.189148 5.422270 4.155346 4.672534 7 N 6.496966 5.214899 3.451000 4.009650 4.629230 8 N 5.322986 5.310541 3.607582 2.866925 3.620323 9 N 2.596877 7.629707 4.726402 4.190859 4.239852 10 N 9.323483 14.581647 11.553472 11.685212 11.595348 11 C 7.248673 5.115626 4.649215 4.575084 5.106509 12 C 5.592800 5.283176 4.841934 3.006086 3.665724 13 C 4.268507 5.769894 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312230 1.346576 4.083595 4.159888 3.808672 18 C 7.045860 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652001 4.164048 2.855207 2.971540 23 C 1.682465 8.384742 6.577340 4.416873 4.349661 24 C 2.556178 8.525362 6.045845 4.883217 4.854747 25 C 3.983755 9.747533 7.049337 6.339126 6.286188 26 C 4.667259 10.814852 8.398732 7.279534 7.192874 27 C 6.042412 11.987719 9.412370 8.616456 8.521820 28 C 6.745812 12.197491 9.268762 9.106744 9.029345 29 C 6.300485 11.268459 8.069658 8.381695 8.332991 30 C 4.996059 10.016089 6.868878 7.002111 6.969854 31 C 8.168033 13.504361 10.512571 10.529585 10.444559 32 H 8.278355 5.361527 5.196852 5.586910 6.053720 33 H 5.056297 5.667670 5.461958 2.687077 3.342789 34 H 4.735085 2.552499 4.517659 2.433095 1.977433 35 H 8.033522 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150672 7.641181 5.187370 5.075186 38 H 4.375173 10.844530 8.778135 7.119591 7.019200 39 H 6.725655 12.837979 10.434148 9.396028 9.285055 40 H 7.133312 11.627300 8.204763 9.012855 8.976907 41 H 4.949787 9.352156 5.932652 6.575014 6.575297 42 H 4.902222 6.217150 2.327877 3.293076 4.057600 43 H 3.936376 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969584 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796603 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016692 16 C 4.132148 3.710230 3.436279 5.559801 12.870891 17 C 4.744899 4.273131 4.387959 6.599946 13.659963 18 C 5.447329 4.458820 4.869541 6.839209 13.634636 19 C 5.504071 3.999282 4.453253 6.129399 12.869556 20 C 4.924738 3.311680 3.460416 5.026434 12.078987 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796600 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834339 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839416 25 C 10.277906 9.278869 8.371227 2.431994 5.371732 26 C 11.292260 10.453039 9.461622 3.706820 4.818507 27 C 12.604967 11.666323 10.724309 4.845300 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125139 10.815580 10.099396 4.204244 3.501431 30 C 10.757310 9.499544 8.751123 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622165 14.075218 34 H 3.980592 4.113955 3.584930 5.766839 13.099560 35 H 6.247489 5.347677 5.870932 7.760532 14.301556 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214770 8.859631 7.686010 3.330747 7.686280 38 H 11.155668 10.523707 9.440575 4.061916 5.615964 39 H 13.413396 12.575778 11.583519 5.805088 3.479377 40 H 12.606740 11.149159 10.543064 4.840770 3.482956 41 H 10.143369 8.742531 8.102366 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640116 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553494 2.557672 1.394227 17 C 4.470841 4.657576 4.681670 3.821365 2.387438 18 C 4.834952 5.423815 5.064633 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518556 3.581347 2.557865 3.598974 23 C 8.806245 7.219100 5.638881 4.715266 5.817286 24 C 8.978290 7.630364 5.692626 4.776313 5.735545 25 C 10.332508 9.055302 7.011594 6.142262 7.006707 26 C 11.456633 10.036593 8.126107 7.271987 8.210273 27 C 12.712948 11.355748 9.360296 8.528435 9.402711 28 C 12.953871 11.779712 9.619588 8.810673 9.554590 29 C 11.977188 10.962699 8.704438 7.910416 8.548424 30 C 10.638964 9.592489 7.365535 6.540514 7.221710 31 C 14.322544 13.186878 10.991161 10.203523 10.906534 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648176 7.950157 6.547647 5.658867 6.776454 38 H 11.446828 9.881654 8.164368 7.315460 8.345295 39 H 13.589740 12.147475 10.237270 9.412691 10.330589 40 H 12.350550 11.491279 9.156491 8.403659 8.920469 41 H 9.916856 9.034375 6.731673 5.930812 6.489251 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272722 23 C 6.412588 7.605926 8.200544 7.762834 6.632991 24 C 6.523796 7.609640 7.973388 7.367836 6.278663 25 C 7.825338 8.822349 9.066335 8.400005 7.389375 26 C 8.938884 9.972397 10.310296 9.714093 8.695063 27 C 10.161147 11.131895 11.379087 10.738946 9.776884 28 C 10.400106 11.269743 11.346628 10.612498 9.732241 29 C 9.466696 10.272052 10.234271 9.428498 8.590214 30 C 8.145309 9.007762 9.037829 8.250188 7.342852 31 C 11.757833 12.579550 12.595313 11.841700 11.014330 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038727 5.140995 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266686 8.466007 9.139044 8.772150 7.657688 38 H 8.977688 10.079442 10.555259 10.047916 8.986047 39 H 11.037487 12.032316 12.339907 11.742574 10.769489 40 H 9.884118 10.592006 10.414482 9.544387 8.797490 41 H 7.484930 8.279074 8.195815 7.334341 6.465833 42 H 4.063486 5.010441 5.097939 4.185102 2.940282 43 H 4.396269 5.620948 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782857 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009232 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785315 2.471538 1.397963 31 C 8.774651 7.728027 6.605959 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310359 6.705441 7.293082 8.742451 34 H 3.872022 4.586400 6.223313 6.563964 7.929503 35 H 6.001622 7.057904 9.137985 8.878772 9.910480 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228795 2.931844 38 H 6.189525 4.830583 2.704524 2.735815 2.158879 39 H 8.136264 6.858588 5.045118 4.639514 3.393916 40 H 6.934778 6.175673 5.899622 4.611858 3.394842 41 H 4.462716 3.765850 4.056707 2.659370 2.141743 42 H 2.688784 3.879957 6.077348 5.891522 7.085112 43 H 2.822328 3.551091 5.273405 5.467325 6.788730 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432401 13.669271 13.856631 12.833639 11.512442 33 H 9.611156 10.960869 11.502315 10.794606 9.422749 34 H 8.928001 10.205448 10.584653 9.764544 8.423527 35 H 11.150039 12.173057 12.087960 10.959495 9.817806 36 H 6.237208 7.306141 7.293620 6.204543 4.908579 37 H 2.875620 4.205864 5.250781 5.290069 4.303607 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282719 9.431419 9.542932 8.529019 7.244362 43 H 7.790628 9.043869 9.407606 8.602454 7.276768 31 32 33 34 35 31 C 0.000000 32 H 15.209059 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998871 3.573114 0.000000 35 H 13.293206 5.619045 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581020 10.682493 7.331705 6.968875 10.060721 38 H 4.567524 12.456763 9.351192 8.837666 11.423193 39 H 2.664813 14.566912 11.687111 11.013763 13.134787 40 H 2.667191 13.153018 11.410744 10.281933 11.082061 41 H 4.584258 10.742739 8.974718 7.876880 8.962905 42 H 10.865348 4.577599 3.827571 4.525553 6.132077 43 H 10.783310 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589031 2.203977 0.000000 39 H 8.303760 4.647350 2.447167 0.000000 40 H 6.527471 6.311468 4.945257 4.291012 0.000000 41 H 4.100963 4.784410 4.287147 4.943902 2.473341 42 H 2.672376 7.047882 8.449424 10.360001 8.868502 43 H 3.377194 6.095176 7.739860 9.860273 9.135310 41 42 43 41 H 0.000000 42 H 6.508976 0.000000 43 H 6.764757 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066320984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714259989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2320. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2968 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2151 1817. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 2 cycles NFock= 2 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 -0.000000600 -0.000000119 -0.000000399 2 9 -0.000001832 0.000001780 0.000000723 3 9 0.000000436 0.000000068 0.000000242 4 8 -0.000001208 0.000000094 -0.000000467 5 1 -0.000001362 0.000000416 -0.000000198 6 7 -0.000002241 -0.000000177 -0.000001100 7 7 -0.000001132 -0.000000336 -0.000000723 8 7 -0.000001254 -0.000000420 -0.000000886 9 7 0.000000645 -0.000000034 0.000000098 10 7 0.000003472 -0.000000510 0.000001056 11 6 -0.000001743 -0.000000220 -0.000000856 12 6 -0.000001908 -0.000000327 -0.000001058 13 6 -0.000000713 -0.000000581 -0.000000746 14 6 -0.000000633 -0.000000056 -0.000000373 15 6 -0.000000671 0.000000452 0.000000137 16 6 -0.000001285 0.000000864 0.000000213 17 6 -0.000001236 0.000001561 0.000000607 18 6 -0.000000622 0.000001551 0.000000950 19 6 -0.000000298 0.000000424 0.000000572 20 6 -0.000000414 0.000000624 0.000000097 21 6 -0.000000015 -0.000000093 -0.000000154 22 6 0.000000033 -0.000000281 -0.000000111 23 6 -0.000000020 -0.000000302 -0.000000229 24 6 0.000000609 -0.000000349 0.000000080 25 6 0.000001222 -0.000000290 0.000000248 26 6 0.000001215 -0.000000448 0.000000282 27 6 0.000001793 -0.000000228 0.000000422 28 6 0.000002365 -0.000000405 0.000000755 29 6 0.000002342 -0.000000462 0.000000888 30 6 0.000001784 -0.000000193 0.000000545 31 6 0.000003113 -0.000000630 0.000000439 32 1 -0.000001848 -0.000000086 -0.000000818 33 1 -0.000002112 -0.000000406 -0.000001178 34 1 -0.000001688 0.000000933 0.000000087 35 1 -0.000000741 0.000001699 0.000001146 36 1 0.000000409 -0.000000090 0.000000071 37 1 -0.000000180 -0.000000299 -0.000000273 38 1 0.000000800 -0.000000460 -0.000000062 39 1 0.000001837 -0.000000527 0.000000255 40 1 0.000002856 -0.000000342 0.000000879 41 1 0.000001806 -0.000000211 0.000000536 42 1 -0.000000234 -0.000000691 -0.000000663 43 1 -0.000000748 -0.000000894 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003472 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000060 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= -3.09D-11 DEPred=-1.24D-12 R= 2.50D+01 Trust test= 2.50D+01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.46944743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 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A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13513 0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00001 0.00001 -3.08212 D28 -0.00763 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93952 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00000 -0.00000 1.24213 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00001 -0.00001 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00001 -0.00001 -2.20512 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 -0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00001 -0.00001 -3.10886 D73 -3.06620 0.00000 0.00000 -0.00000 -0.00000 -3.06620 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01689 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00001 0.00001 -3.13003 D78 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D79 -3.08060 0.00000 0.00000 0.00011 0.00011 -3.08049 D80 0.06181 0.00000 0.00000 0.00011 0.00011 0.06192 D81 0.07219 0.00000 0.00000 0.00012 0.00012 0.07230 D82 -3.06858 0.00000 0.00000 0.00011 0.00011 -3.06847 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00001 0.00001 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-3.475453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234358 5.337685 7.762968 2 9 0 -0.207780 7.359484 1.446832 3 9 0 3.021756 10.099791 4.842655 4 8 0 2.777969 5.894572 5.090829 5 1 0 1.833331 5.707154 5.031698 6 7 0 4.858082 6.236894 1.509930 7 7 0 4.811958 8.239420 2.552745 8 7 0 4.709555 7.232471 3.448193 9 7 0 1.913356 7.710855 8.767357 10 7 0 -0.152235 9.184171 15.913796 11 6 0 4.902517 7.589900 1.410672 12 6 0 4.726628 6.050741 2.807218 13 6 0 4.458331 7.509238 4.837496 14 6 0 2.967639 7.287504 5.177275 15 6 0 2.070906 8.054745 4.158658 16 6 0 1.280510 7.344800 3.255818 17 6 0 0.549356 8.051959 2.318893 18 6 0 0.526684 9.444770 2.298530 19 6 0 1.345508 10.136899 3.167218 20 6 0 2.114430 9.440429 4.052141 21 6 0 2.615245 7.815124 6.503890 22 6 0 2.246353 7.099553 7.624129 23 6 0 1.783825 5.497919 9.376049 24 6 0 1.659214 6.840550 9.749082 25 6 0 1.273354 7.321748 11.081139 26 6 0 1.071563 6.440562 12.146445 27 6 0 0.704763 6.915512 13.391602 28 6 0 0.535434 8.288949 13.586167 29 6 0 0.737065 9.179095 12.527185 30 6 0 1.103293 8.694027 11.286637 31 6 0 0.155976 8.783325 14.871034 32 1 0 5.010986 8.109730 0.473439 33 1 0 4.644185 5.110449 3.323699 34 1 0 1.264705 6.266244 3.222183 35 1 0 -0.175238 9.935793 1.631978 36 1 0 2.629778 8.888796 6.625504 37 1 0 1.621420 4.624662 9.985576 38 1 0 1.203595 5.376457 12.014808 39 1 0 0.550387 6.231393 14.212770 40 1 0 0.605386 10.239809 12.682292 41 1 0 1.260927 9.371711 10.461011 42 1 0 4.739387 8.538917 5.022773 43 1 0 5.050539 6.842199 5.460685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067197 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785168 4.443826 4.554488 0.964864 0.000000 6 N 6.840540 5.189137 5.422280 4.155345 4.672536 7 N 6.496961 5.214892 3.451013 4.009650 4.629233 8 N 5.322977 5.310532 3.607591 2.866923 3.620323 9 N 2.596878 7.629729 4.726400 4.190859 4.239855 10 N 9.323480 14.581687 11.553473 11.685211 11.595351 11 C 7.248669 5.115617 4.649228 4.575085 5.106512 12 C 5.592790 5.283165 4.841942 3.006083 3.665723 13 C 4.268498 5.769889 2.962219 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516655 3.609681 2.356731 2.456670 2.515915 16 C 5.025210 2.342573 3.624909 2.777195 2.478154 17 C 6.312247 1.346576 4.083596 4.159887 3.808676 18 C 7.045876 2.369229 3.623121 5.046694 4.811165 19 C 6.703985 3.617522 2.370289 4.873352 4.830828 20 C 5.533274 4.063327 1.372192 3.753966 3.869870 21 C 2.805005 5.809553 2.853885 2.389925 2.687429 22 C 1.767370 6.652017 4.164046 2.855207 2.971542 23 C 1.682465 8.384772 6.577338 4.416873 4.349669 24 C 2.556178 8.525392 6.045842 4.883217 4.854752 25 C 3.983754 9.747566 7.049335 6.339126 6.286193 26 C 4.667258 10.814936 8.398724 7.279536 7.192899 27 C 6.042410 11.987801 9.412364 8.616457 8.521842 28 C 6.745810 12.197529 9.268762 9.106743 9.029349 29 C 6.300483 11.268449 8.069666 8.381693 8.332977 30 C 4.996057 10.016071 6.868885 7.002109 6.969838 31 C 8.168030 13.504401 10.512572 10.529585 10.444562 32 H 8.278352 5.361519 5.196867 5.586911 6.053725 33 H 5.056284 5.667658 5.461963 2.687073 3.342786 34 H 4.735100 2.552500 4.517658 2.433094 1.977438 35 H 8.033541 2.583158 4.533885 6.084123 5.785658 36 H 3.749742 6.099931 2.190595 3.367872 3.646559 37 H 2.413314 9.150703 7.641179 5.187372 5.075195 38 H 4.375172 10.844653 8.778119 7.119592 7.019242 39 H 6.725654 12.838091 10.434138 9.396030 9.285088 40 H 7.133310 11.627255 8.204777 9.012853 8.976881 41 H 4.949785 9.352089 5.932667 6.575011 6.575262 42 H 4.902215 6.217143 2.327880 3.293076 4.057600 43 H 3.936361 6.635398 3.887136 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969581 6.877695 6.028357 0.000000 10 N 15.532581 14.284728 13.521737 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796597 14.331924 13 C 3.584879 2.424522 1.438707 4.686294 12.113923 14 C 4.257579 3.346015 2.455000 3.765558 11.340363 15 C 4.253081 3.182205 2.853657 4.624196 12.016706 16 C 4.132142 3.710226 3.436273 5.559816 12.870915 17 C 4.744893 4.273126 4.387953 6.599965 13.659997 18 C 5.447326 4.458819 4.869537 6.839228 13.634672 19 C 5.504073 3.999285 4.453252 6.129412 12.869583 20 C 4.924743 3.311687 3.460419 5.026442 12.079002 21 C 5.697435 4.540608 3.750053 2.372089 9.903513 22 C 6.704382 5.796599 4.850100 1.338487 8.877918 23 C 8.477793 7.952541 6.834329 2.298777 7.751058 24 C 8.858938 7.980220 7.011375 1.336340 6.839415 25 C 10.277900 9.278866 8.371219 2.431994 5.371731 26 C 11.292239 10.453015 9.461590 3.706817 4.818506 27 C 12.604948 11.666303 10.724281 4.845298 3.498960 28 C 12.989677 11.833322 11.014442 5.045175 2.586922 29 C 12.125149 10.815600 10.099412 4.204247 3.501430 30 C 10.757321 9.499565 8.751141 2.823048 4.819459 31 C 14.391428 13.180070 12.394415 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862476 16.316185 33 H 2.145784 3.226914 2.126676 6.622156 14.075205 34 H 3.980582 4.113948 3.584922 5.766854 13.099582 35 H 6.247484 5.347674 5.870927 7.760554 14.301601 36 H 6.177946 4.665937 4.142968 2.547222 9.700475 37 H 9.214763 8.859627 7.686002 3.330747 7.686271 38 H 11.155631 10.523663 9.440521 4.061910 5.615965 39 H 13.413367 12.575745 11.583477 5.805085 3.479376 40 H 12.606761 11.149194 10.543095 4.840775 3.482955 41 H 10.143394 8.742572 8.102406 2.460197 5.636050 42 H 4.201603 2.489178 2.046214 4.763827 11.956533 43 H 4.001487 3.235006 2.078150 4.640103 11.908871 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245292 3.200124 1.544920 0.000000 15 C 3.973101 3.591000 2.541298 1.558964 0.000000 16 C 4.072293 3.708309 3.553490 2.557672 1.394227 17 C 4.470837 4.657568 4.681666 3.821365 2.387438 18 C 4.834951 5.423811 5.064630 4.347324 2.788703 19 C 4.714337 5.315850 4.402737 3.845867 2.417544 20 C 4.263244 4.456837 3.136901 2.574680 1.390453 21 C 5.587773 4.608293 2.503477 1.470534 2.419469 22 C 6.775153 5.518550 3.581342 2.557865 3.598981 23 C 8.806240 7.219089 5.638870 4.715266 5.817297 24 C 8.978287 7.630354 5.692616 4.776312 5.735555 25 C 10.332506 9.055293 7.011584 6.142262 7.006719 26 C 11.456614 10.036563 8.126068 7.271983 8.210299 27 C 12.712932 11.355721 9.360262 8.528432 9.402736 28 C 12.953871 11.779703 9.619579 8.810673 9.554603 29 C 11.977204 10.962708 8.704456 7.910421 8.548423 30 C 10.638980 9.592500 7.365556 6.540520 7.221706 31 C 14.322544 13.186869 10.991152 10.203523 10.906547 32 H 1.077216 3.125191 4.439709 5.193977 4.714651 33 H 3.142306 1.075963 2.842589 3.314531 3.998475 34 H 4.274028 3.493357 3.788603 2.786636 2.173863 35 H 5.597838 6.364205 6.134613 5.427729 3.868801 36 H 5.834976 5.199100 2.905814 2.185327 2.663326 37 H 9.648172 7.950147 6.547638 5.658868 6.776465 38 H 11.446793 9.881606 8.164304 7.315450 8.345331 39 H 13.589713 12.147437 10.237220 9.412685 10.330622 40 H 12.350578 11.491301 9.156529 8.403667 8.920459 41 H 9.916888 9.034404 6.731724 5.930822 6.489230 42 H 3.738251 3.331646 1.083309 2.174626 2.846384 43 H 4.121113 2.787868 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393144 0.000000 19 C 2.794260 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542978 4.673134 4.970199 4.258667 2.983873 22 C 4.480530 5.650877 6.067891 5.468185 4.272728 23 C 6.412608 7.605951 8.200568 7.762850 6.633000 24 C 6.523815 7.609665 7.973412 7.367853 6.278672 25 C 7.825359 8.822377 9.066364 8.400025 7.389386 26 C 8.938935 9.972465 10.310362 9.714137 8.695086 27 C 10.161196 11.131961 11.379152 10.738991 9.776907 28 C 10.400128 11.269774 11.346662 10.612522 9.732254 29 C 9.466691 10.272045 10.234267 9.428498 8.590216 30 C 8.145298 9.007748 9.037818 8.250183 7.342850 31 C 11.757856 12.579582 12.595348 11.841725 11.014344 32 H 4.716269 4.828580 5.022176 4.980119 4.792484 33 H 4.038718 5.140987 6.065568 6.014229 5.067446 34 H 1.079196 2.125190 3.391288 3.871888 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944519 4.855445 4.843016 3.894464 2.681804 37 H 7.266706 8.466033 9.139068 8.772166 7.657697 38 H 8.977762 10.079539 10.555351 10.047975 8.986076 39 H 11.037552 12.032405 12.339994 11.742632 10.769518 40 H 9.884093 10.591972 10.414451 9.544370 8.797484 41 H 7.484889 8.279019 8.195763 7.334308 6.465818 42 H 4.063480 5.010434 5.097934 4.185097 2.940280 43 H 4.396267 5.620945 6.102283 5.462809 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009226 4.718659 3.011807 2.500534 1.397170 27 C 7.204153 5.972781 4.393018 3.766238 2.413827 28 C 7.396538 6.315679 5.203212 4.252524 2.784810 29 C 6.455081 5.535558 4.957461 3.746600 2.414207 30 C 5.092460 4.154865 3.785311 2.471538 1.397963 31 C 8.774652 7.728027 6.605955 5.680536 4.212843 32 H 6.495591 7.732788 9.823065 9.943980 11.274489 33 H 4.641710 5.310351 6.705426 7.293068 8.742438 34 H 3.872026 4.586411 6.223333 6.563983 7.929524 35 H 6.001629 7.057920 9.138014 8.878802 9.910514 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228793 2.931839 38 H 6.189513 4.830576 2.704527 2.735813 2.158879 39 H 8.136257 6.858585 5.045118 4.639513 3.393916 40 H 6.934788 6.175677 5.899617 4.611858 3.394842 41 H 4.462729 3.765855 4.056702 2.659371 2.141743 42 H 2.688784 3.879953 6.077338 5.891512 7.085103 43 H 2.822325 3.551081 5.273385 5.467306 6.788711 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423235 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445120 1.428034 2.447024 3.708542 32 H 12.432386 13.669259 13.856634 12.833656 11.512459 33 H 9.611122 10.960838 11.502301 10.794611 9.422756 34 H 8.928053 10.205497 10.584674 9.764536 8.423515 35 H 11.150119 12.173137 12.088001 10.959490 9.817794 36 H 6.237201 7.306136 7.293622 6.204553 4.908590 37 H 2.875620 4.205861 5.250773 5.290059 4.303597 38 H 1.080314 2.124402 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400580 2.151217 1.080051 2.141309 41 H 3.386471 3.864014 3.386047 2.140236 1.079705 42 H 8.282676 9.431380 9.542925 8.529045 7.244393 43 H 7.790567 9.043815 9.407588 8.602474 7.276794 31 32 33 34 35 31 C 0.000000 32 H 15.209063 0.000000 33 H 12.921880 4.153819 0.000000 34 H 11.969156 4.998865 3.573101 0.000000 35 H 13.293250 5.619042 7.026571 4.250620 0.000000 36 H 8.609273 6.642665 5.407000 4.508191 5.822337 37 H 6.581011 10.682491 7.331692 6.968897 10.060750 38 H 4.567524 12.456733 9.351139 8.837744 11.423304 39 H 2.664813 14.566891 11.687068 11.013831 13.134894 40 H 2.667190 13.153047 11.410762 10.281905 11.082023 41 H 4.584258 10.742771 8.974742 7.876837 8.962844 42 H 10.865341 4.577598 3.827572 4.525547 6.132070 43 H 10.783292 5.145952 2.780430 4.435668 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589015 2.203987 0.000000 39 H 8.303750 4.647350 2.447168 0.000000 40 H 6.527487 6.311456 4.945258 4.291012 0.000000 41 H 4.100984 4.784399 4.287147 4.943902 2.473342 42 H 2.672379 7.047874 8.449351 10.359944 8.868553 43 H 3.377195 6.095159 7.739761 9.860195 9.135357 41 42 43 41 H 0.000000 42 H 6.509044 0.000000 43 H 6.764824 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): 0.3355183 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6062192341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5710131351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000104 0.000059 -0.000033 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1900 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3095 2943. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 -0.000000597 -0.000000119 -0.000000350 2 9 -0.000001862 0.000001736 0.000000650 3 9 0.000000254 -0.000000070 0.000000072 4 8 -0.000001250 0.000000046 -0.000000449 5 1 -0.000001290 0.000000445 -0.000000185 6 7 -0.000002327 -0.000000176 -0.000001088 7 7 -0.000001070 -0.000000276 -0.000000731 8 7 -0.000001307 -0.000000429 -0.000000943 9 7 0.000000597 -0.000000289 0.000000166 10 7 0.000003509 -0.000000555 0.000000923 11 6 -0.000001762 -0.000000204 -0.000000870 12 6 -0.000001779 -0.000000392 -0.000000991 13 6 -0.000000714 -0.000000547 -0.000000712 14 6 -0.000000746 -0.000000090 -0.000000324 15 6 -0.000000598 0.000000504 0.000000203 16 6 -0.000001266 0.000000922 0.000000223 17 6 -0.000001314 0.000001225 0.000000630 18 6 -0.000000846 0.000001266 0.000000695 19 6 -0.000000055 0.000001233 0.000000834 20 6 -0.000000111 0.000000413 0.000000357 21 6 -0.000000063 -0.000000025 -0.000000033 22 6 0.000000034 -0.000000192 -0.000000157 23 6 -0.000000023 -0.000000157 -0.000000218 24 6 0.000000629 -0.000000210 0.000000047 25 6 0.000001238 -0.000000340 0.000000206 26 6 0.000001247 -0.000000371 0.000000024 27 6 0.000001832 -0.000000713 0.000000280 28 6 0.000002440 -0.000000469 0.000000482 29 6 0.000002465 -0.000000204 0.000000506 30 6 0.000001867 -0.000000385 0.000000456 31 6 0.000002857 -0.000000308 0.000001308 32 1 -0.000001854 -0.000000073 -0.000000830 33 1 -0.000002093 -0.000000380 -0.000001195 34 1 -0.000001698 0.000000914 0.000000072 35 1 -0.000000835 0.000001775 0.000001075 36 1 0.000000417 -0.000000183 0.000000057 37 1 -0.000000147 -0.000000259 -0.000000327 38 1 0.000000734 -0.000000413 -0.000000032 39 1 0.000001780 -0.000000553 0.000000351 40 1 0.000002862 -0.000000275 0.000000946 41 1 0.000001827 -0.000000220 0.000000605 42 1 -0.000000228 -0.000000705 -0.000000681 43 1 -0.000000756 -0.000000896 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000058 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= -2.36D-11 DEPred=-3.48D-11 R= 6.80D-01 Trust test= 6.80D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.87099045D-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: 0.59215 0.40785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 -0.00000 -0.00000 3.33985 R2 3.17940 -0.00000 -0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 -0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 -0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 -0.00000 0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 -0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 -0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 -0.00000 0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 -0.00000 0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 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0.00000 0.08409 D59 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 -0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 -0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 -0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09437 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 -0.00000 0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 -0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 -0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 -0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01689 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 -0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 0.00000 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-0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 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=-1.415254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234375 5.337686 7.762970 2 9 0 -0.207791 7.359462 1.446849 3 9 0 3.021749 10.099791 4.842649 4 8 0 2.777986 5.894571 5.090832 5 1 0 1.833349 5.707147 5.031703 6 7 0 4.858084 6.236906 1.509925 7 7 0 4.811950 8.239431 2.552739 8 7 0 4.709557 7.232482 3.448188 9 7 0 1.913361 7.710855 8.767357 10 7 0 -0.152247 9.184175 15.913790 11 6 0 4.902509 7.589912 1.410666 12 6 0 4.726637 6.050752 2.807214 13 6 0 4.458336 7.509247 4.837492 14 6 0 2.967647 7.287504 5.177276 15 6 0 2.070906 8.054739 4.158662 16 6 0 1.280508 7.344788 3.255826 17 6 0 0.549345 8.051942 2.318905 18 6 0 0.526666 9.444753 2.298541 19 6 0 1.345492 10.136888 3.167223 20 6 0 2.114423 9.440423 4.052142 21 6 0 2.615252 7.815124 6.503890 22 6 0 2.246363 7.099553 7.624130 23 6 0 1.783837 5.497919 9.376051 24 6 0 1.659219 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081138 26 6 0 1.071513 6.440559 12.146431 27 6 0 0.704710 6.915509 13.391587 28 6 0 0.535429 8.288952 13.586163 29 6 0 0.737111 9.179101 12.527194 30 6 0 1.103342 8.694032 11.286647 31 6 0 0.155967 8.783328 14.871029 32 1 0 5.010970 8.109743 0.473433 33 1 0 4.644203 5.110460 3.323695 34 1 0 1.264708 6.266233 3.222194 35 1 0 -0.175263 9.935771 1.631992 36 1 0 2.629782 8.888796 6.625503 37 1 0 1.621439 4.624661 9.985578 38 1 0 1.203504 5.376451 12.014785 39 1 0 0.550293 6.231388 14.212745 40 1 0 0.605469 10.239818 12.682309 41 1 0 1.261015 9.371718 10.461030 42 1 0 4.739387 8.538927 5.022769 43 1 0 5.050550 6.842211 5.460679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067188 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785166 4.443824 4.554487 0.964864 0.000000 6 N 6.840543 5.189143 5.422274 4.155346 4.672535 7 N 6.496963 5.214897 3.451006 4.009650 4.629232 8 N 5.322981 5.310537 3.607586 2.866924 3.620323 9 N 2.596878 7.629718 4.726401 4.190859 4.239854 10 N 9.323481 14.581667 11.553474 11.685212 11.595350 11 C 7.248671 5.115622 4.649221 4.575085 5.106511 12 C 5.592795 5.283171 4.841937 3.006085 3.665724 13 C 4.268501 5.769891 2.962216 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356731 2.456670 2.515914 16 C 5.025203 2.342573 3.624909 2.777195 2.478152 17 C 6.312239 1.346576 4.083596 4.159888 3.808674 18 C 7.045868 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873352 4.830828 20 C 5.533271 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809550 2.853885 2.389925 2.687430 22 C 1.767370 6.652009 4.164047 2.855207 2.971541 23 C 1.682465 8.384758 6.577339 4.416873 4.349666 24 C 2.556178 8.525378 6.045843 4.883217 4.854749 25 C 3.983754 9.747550 7.049336 6.339125 6.286191 26 C 4.667259 10.814899 8.398727 7.279535 7.192888 27 C 6.042411 11.987765 9.412367 8.616457 8.521833 28 C 6.745811 12.197511 9.268762 9.106743 9.029347 29 C 6.300484 11.268450 8.069663 8.381693 8.332982 30 C 4.996058 10.016075 6.868883 7.002109 6.969844 31 C 8.168031 13.504382 10.512573 10.529585 10.444561 32 H 8.278353 5.361524 5.196859 5.586911 6.053723 33 H 5.056290 5.667664 5.461959 2.687075 3.342787 34 H 4.735093 2.552499 4.517659 2.433094 1.977435 35 H 8.033532 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150689 7.641180 5.187370 5.075191 38 H 4.375172 10.844600 8.778126 7.119591 7.019224 39 H 6.725655 12.838042 10.434142 9.396029 9.285074 40 H 7.133311 11.627270 8.204772 9.012853 8.976891 41 H 4.949785 9.352113 5.932662 6.575012 6.575275 42 H 4.902218 6.217147 2.327878 3.293076 4.057600 43 H 3.936367 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877695 6.028359 0.000000 10 N 15.532583 14.284728 13.521740 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796600 14.331929 13 C 3.584879 2.424522 1.438707 4.686297 12.113927 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182204 2.853657 4.624191 12.016699 16 C 4.132145 3.710229 3.436276 5.559809 12.870904 17 C 4.744896 4.273129 4.387956 6.599955 13.659981 18 C 5.447327 4.458820 4.869539 6.839218 13.634655 19 C 5.504071 3.999283 4.453252 6.129406 12.869571 20 C 4.924740 3.311683 3.460417 5.026438 12.078996 21 C 5.697434 4.540607 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477797 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292248 10.453025 9.461603 3.706818 4.818507 27 C 12.604956 11.666311 10.724293 4.845298 3.498960 28 C 12.989679 11.833322 11.014445 5.045174 2.586923 29 C 12.125145 10.815592 10.099406 4.204246 3.501430 30 C 10.757316 9.499557 8.751134 2.823046 4.819460 31 C 14.391431 13.180071 12.394418 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126676 6.622160 14.075211 34 H 3.980587 4.113953 3.584926 5.766846 13.099571 35 H 6.247486 5.347676 5.870929 7.760543 14.301579 36 H 6.177944 4.665934 4.142967 2.547222 9.700474 37 H 9.214766 8.859629 7.686005 3.330747 7.686275 38 H 11.155646 10.523681 9.440543 4.061912 5.615965 39 H 13.413379 12.575758 11.583495 5.805086 3.479377 40 H 12.606753 11.149180 10.543083 4.840773 3.482956 41 H 10.143384 8.742555 8.102390 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956537 43 H 4.001487 3.235006 2.078150 4.640110 11.908880 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708313 3.553492 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714335 5.315850 4.402738 3.845867 2.417545 20 C 4.263240 4.456835 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419468 22 C 6.775153 5.518553 3.581344 2.557865 3.598977 23 C 8.806242 7.219094 5.638874 4.715266 5.817292 24 C 8.978288 7.630358 5.692620 4.776313 5.735550 25 C 10.332506 9.055297 7.011588 6.142262 7.006714 26 C 11.456622 10.036576 8.126084 7.271984 8.210287 27 C 12.712938 11.355732 9.360276 8.528433 9.402725 28 C 12.953871 11.779707 9.619583 8.810673 9.554597 29 C 11.977197 10.962705 8.704449 7.910419 8.548423 30 C 10.638973 9.592496 7.365548 6.540517 7.221707 31 C 14.322544 13.186874 10.991157 10.203523 10.906541 32 H 1.077216 3.125191 4.439709 5.193976 4.714649 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274033 3.493364 3.788606 2.786636 2.173863 35 H 5.597840 6.364208 6.134614 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663325 37 H 9.648173 7.950151 6.547642 5.658867 6.776460 38 H 11.446807 9.881625 8.164330 7.315454 8.345316 39 H 13.589724 12.147453 10.237240 9.412687 10.330608 40 H 12.350566 11.491293 9.156514 8.403664 8.920462 41 H 9.916875 9.034393 6.731704 5.930818 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387570 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673131 4.970196 4.258665 2.983872 22 C 4.480524 5.650870 6.067885 5.468181 4.272725 23 C 6.412598 7.605939 8.200557 7.762843 6.632996 24 C 6.523806 7.609653 7.973401 7.367845 6.278668 25 C 7.825348 8.822363 9.066350 8.400016 7.389381 26 C 8.938912 9.972436 10.310333 9.714118 8.695076 27 C 10.161174 11.131932 11.379123 10.738971 9.776897 28 C 10.400117 11.269759 11.346646 10.612511 9.732249 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145301 9.007752 9.037820 8.250183 7.342850 31 C 11.757845 12.579566 12.595331 11.841713 11.014338 32 H 4.716271 4.828582 5.022176 4.980116 4.792479 33 H 4.038722 5.140990 6.065571 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855443 4.843014 3.894462 2.681804 37 H 7.266697 8.466021 9.139057 8.772158 7.657693 38 H 8.977730 10.079498 10.555312 10.047950 8.986063 39 H 11.037524 12.032366 12.339957 11.742607 10.769506 40 H 9.884101 10.591983 10.414461 9.544375 8.797486 41 H 7.484904 8.279039 8.195782 7.334320 6.465823 42 H 4.063483 5.010438 5.097937 4.185099 2.940281 43 H 4.396268 5.620946 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784810 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092457 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212843 32 H 6.495589 7.732788 9.823065 9.943980 11.274489 33 H 4.641712 5.310355 6.705433 7.293074 8.742444 34 H 3.872023 4.586405 6.223324 6.563974 7.929514 35 H 6.001625 7.057912 9.138001 8.878788 9.910498 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477364 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858586 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077341 5.891516 7.085107 43 H 2.822326 3.551086 5.273393 5.467315 6.788720 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708542 32 H 12.432392 13.669264 13.856633 12.833649 11.512452 33 H 9.611136 10.960851 11.502307 10.794610 9.422754 34 H 8.928030 10.205475 10.584663 9.764537 8.423518 35 H 11.150084 12.173102 12.087982 10.959489 9.817796 36 H 6.237204 7.306138 7.293621 6.204549 4.908586 37 H 2.875620 4.205862 5.250777 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282694 9.431396 9.542928 8.529035 7.244381 43 H 7.790593 9.043838 9.407596 8.602467 7.276785 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921886 4.153819 0.000000 34 H 11.969145 4.998869 3.573108 0.000000 35 H 13.293229 5.619044 7.026574 4.250620 0.000000 36 H 8.609273 6.642661 5.407001 4.508190 5.822335 37 H 6.581015 10.682491 7.331697 6.968887 10.060737 38 H 4.567524 12.456745 9.351161 8.837710 11.423257 39 H 2.664813 14.566899 11.687086 11.013801 13.134848 40 H 2.667191 13.153034 11.410755 10.281914 11.082035 41 H 4.584258 10.742757 8.974733 7.876853 8.962866 42 H 10.865344 4.577599 3.827571 4.525551 6.132074 43 H 10.783300 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203983 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100976 4.784403 4.287147 4.943902 2.473341 42 H 2.672378 7.047876 8.449380 10.359967 8.868533 43 H 3.377195 6.095166 7.739802 9.860227 9.135339 41 42 43 41 H 0.000000 42 H 6.509017 0.000000 43 H 6.764798 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064473267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712412269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2008 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1932 1816. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 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 -0.000000585 -0.000000174 -0.000000443 2 9 -0.000001916 0.000001719 0.000000605 3 9 0.000000099 -0.000000158 -0.000000055 4 8 -0.000001330 0.000000012 -0.000000458 5 1 -0.000001219 0.000000449 -0.000000182 6 7 -0.000002254 -0.000000242 -0.000001079 7 7 -0.000001136 -0.000000381 -0.000000724 8 7 -0.000001232 -0.000000444 -0.000000919 9 7 0.000000667 -0.000000438 0.000000046 10 7 0.000003484 -0.000000525 0.000001008 11 6 -0.000001749 -0.000000108 -0.000000858 12 6 -0.000001900 -0.000000334 -0.000000989 13 6 -0.000000654 -0.000000519 -0.000000704 14 6 -0.000000794 -0.000000044 -0.000000208 15 6 -0.000000760 0.000000725 0.000000007 16 6 -0.000001101 0.000000981 0.000000423 17 6 -0.000001326 0.000001019 0.000000598 18 6 -0.000000912 0.000001252 0.000000618 19 6 0.000000095 0.000001504 0.000000970 20 6 0.000000045 0.000000180 0.000000540 21 6 -0.000000087 -0.000000118 0.000000029 22 6 0.000000064 0.000000056 -0.000000158 23 6 -0.000000032 -0.000000227 -0.000000195 24 6 0.000000620 0.000000017 -0.000000012 25 6 0.000001226 -0.000000317 0.000000244 26 6 0.000001253 -0.000000364 0.000000082 27 6 0.000001818 -0.000000500 0.000000371 28 6 0.000002406 -0.000000401 0.000000591 29 6 0.000002408 -0.000000335 0.000000652 30 6 0.000001820 -0.000000361 0.000000516 31 6 0.000002992 -0.000000484 0.000000855 32 1 -0.000001845 -0.000000080 -0.000000845 33 1 -0.000002100 -0.000000367 -0.000001202 34 1 -0.000001705 0.000000943 0.000000050 35 1 -0.000000861 0.000001812 0.000001020 36 1 0.000000423 -0.000000272 0.000000042 37 1 -0.000000167 -0.000000316 -0.000000284 38 1 0.000000779 -0.000000442 -0.000000029 39 1 0.000001814 -0.000000538 0.000000320 40 1 0.000002849 -0.000000324 0.000000922 41 1 0.000001801 -0.000000231 0.000000594 42 1 -0.000000237 -0.000000749 -0.000000688 43 1 -0.000000762 -0.000000874 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000073 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= -9.09D-13 DEPred=-1.42D-11 R= 6.43D-02 Trust test= 6.43D-02 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.70540798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 -0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 -0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 -0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13511 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77291 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 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-3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09437 0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01689 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 0.00001 0.00001 -3.13003 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D79 -3.08053 0.00000 0.00000 0.00007 0.00007 -3.08047 D80 0.06188 0.00000 0.00000 0.00007 0.00007 0.06194 D81 0.07226 0.00000 0.00000 0.00007 0.00007 0.07233 D82 -3.06852 0.00000 0.00000 0.00007 0.00007 -3.06845 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13395 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.419948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234353 5.337686 7.762966 2 9 0 -0.207780 7.359496 1.446831 3 9 0 3.021765 10.099789 4.842656 4 8 0 2.777962 5.894571 5.090828 5 1 0 1.833323 5.707156 5.031697 6 7 0 4.858079 6.236889 1.509931 7 7 0 4.811962 8.239414 2.552747 8 7 0 4.709553 7.232465 3.448194 9 7 0 1.913355 7.710856 8.767357 10 7 0 -0.152235 9.184168 15.913797 11 6 0 4.902520 7.589894 1.410674 12 6 0 4.726623 6.050735 2.807219 13 6 0 4.458329 7.509232 4.837498 14 6 0 2.967636 7.287502 5.177275 15 6 0 2.070907 8.054748 4.158658 16 6 0 1.280509 7.344806 3.255817 17 6 0 0.549358 8.051967 2.318892 18 6 0 0.526693 9.444779 2.298529 19 6 0 1.345520 10.136906 3.167218 20 6 0 2.114438 9.440431 4.052141 21 6 0 2.615243 7.815124 6.503889 22 6 0 2.246351 7.099553 7.624128 23 6 0 1.783821 5.497920 9.376049 24 6 0 1.659213 6.840551 9.749081 25 6 0 1.273354 7.321748 11.081139 26 6 0 1.071589 6.440564 12.146450 27 6 0 0.704789 6.915513 13.391608 28 6 0 0.535434 8.288948 13.586167 29 6 0 0.737039 9.179092 12.527179 30 6 0 1.103267 8.694025 11.286631 31 6 0 0.155976 8.783323 14.871035 32 1 0 5.010991 8.109725 0.473442 33 1 0 4.644176 5.110444 3.323699 34 1 0 1.264699 6.266250 3.222183 35 1 0 -0.175226 9.935805 1.631975 36 1 0 2.629779 8.888795 6.625503 37 1 0 1.621414 4.624663 9.985575 38 1 0 1.203643 5.376462 12.014819 39 1 0 0.550433 6.231395 14.212781 40 1 0 0.605339 10.239804 12.682282 41 1 0 1.260882 9.371708 10.461000 42 1 0 4.739389 8.538910 5.022775 43 1 0 5.050534 6.842191 5.460686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067199 0.000000 3 F 5.641440 5.428701 0.000000 4 O 2.783155 4.933495 4.219583 0.000000 5 H 2.785169 4.443826 4.554487 0.964864 0.000000 6 N 6.840538 5.189139 5.422278 4.155346 4.672537 7 N 6.496959 5.214894 3.451012 4.009651 4.629234 8 N 5.322975 5.310533 3.607589 2.866924 3.620324 9 N 2.596878 7.629729 4.726399 4.190858 4.239855 10 N 9.323479 14.581688 11.553476 11.685211 11.595351 11 C 7.248667 5.115619 4.649227 4.575085 5.106513 12 C 5.592788 5.283166 4.841940 3.006084 3.665723 13 C 4.268495 5.769889 2.962217 2.344129 3.189960 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516655 3.609682 2.356730 2.456670 2.515915 16 C 5.025211 2.342574 3.624909 2.777195 2.478154 17 C 6.312248 1.346576 4.083596 4.159887 3.808676 18 C 7.045878 2.369230 3.623121 5.046694 4.811165 19 C 6.703987 3.617524 2.370289 4.873353 4.830830 20 C 5.533274 4.063327 1.372192 3.753965 3.869870 21 C 2.805005 5.809553 2.853883 2.389925 2.687429 22 C 1.767370 6.652018 4.164044 2.855206 2.971542 23 C 1.682465 8.384774 6.577336 4.416872 4.349669 24 C 2.556178 8.525394 6.045840 4.883216 4.854752 25 C 3.983753 9.747568 7.049334 6.339124 6.286193 26 C 4.667257 10.814947 8.398721 7.279534 7.192902 27 C 6.042409 11.987811 9.412363 8.616456 8.521845 28 C 6.745809 12.197530 9.268763 9.106742 9.029348 29 C 6.300482 11.268440 8.069669 8.381692 8.332973 30 C 4.996057 10.016062 6.868888 7.002108 6.969833 31 C 8.168029 13.504402 10.512574 10.529584 10.444562 32 H 8.278351 5.361521 5.196866 5.586912 6.053726 33 H 5.056281 5.667658 5.461961 2.687073 3.342785 34 H 4.735100 2.552500 4.517658 2.433094 1.977438 35 H 8.033544 2.583158 4.533885 6.084123 5.785659 36 H 3.749741 6.099931 2.190594 3.367872 3.646558 37 H 2.413314 9.150706 7.641178 5.187371 5.075196 38 H 4.375170 10.844672 8.778115 7.119590 7.019248 39 H 6.725653 12.838107 10.434136 9.396029 9.285093 40 H 7.133310 11.627240 8.204782 9.012852 8.976875 41 H 4.949784 9.352070 5.932672 6.575010 6.575254 42 H 4.902212 6.217144 2.327878 3.293076 4.057600 43 H 3.936357 6.635399 3.887134 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969580 6.877694 6.028355 0.000000 10 N 15.532581 14.284729 13.521737 7.583464 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441271 12 C 1.317153 2.205074 1.344480 6.796596 14.331924 13 C 3.584879 2.424522 1.438707 4.686293 12.113923 14 C 4.257579 3.346016 2.455000 3.765557 11.340363 15 C 4.253080 3.182205 2.853657 4.624196 12.016707 16 C 4.132143 3.710228 3.436274 5.559816 12.870916 17 C 4.744893 4.273127 4.387953 6.599965 13.659998 18 C 5.447325 4.458818 4.869536 6.839229 13.634676 19 C 5.504072 3.999284 4.453251 6.129414 12.869587 20 C 4.924742 3.311686 3.460418 5.026442 12.079005 21 C 5.697435 4.540608 3.750053 2.372088 9.903514 22 C 6.704381 5.796598 4.850099 1.338487 8.877919 23 C 8.477791 7.952539 6.834326 2.298776 7.751058 24 C 8.858937 7.980218 7.011373 1.336339 6.839415 25 C 10.277899 9.278865 8.371217 2.431994 5.371731 26 C 11.292233 10.453009 9.461583 3.706816 4.818507 27 C 12.604944 11.666297 10.724275 4.845297 3.498960 28 C 12.989676 11.833322 11.014441 5.045175 2.586923 29 C 12.125152 10.815604 10.099416 4.204248 3.501430 30 C 10.757323 9.499569 8.751145 2.823049 4.819460 31 C 14.391428 13.180071 12.394415 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862476 16.316186 33 H 2.145784 3.226914 2.126676 6.622155 14.075203 34 H 3.980584 4.113951 3.584923 5.766853 13.099581 35 H 6.247482 5.347673 5.870925 7.760556 14.301606 36 H 6.177946 4.665937 4.142968 2.547222 9.700477 37 H 9.214761 8.859625 7.685999 3.330746 7.686269 38 H 11.155622 10.523652 9.440509 4.061908 5.615965 39 H 13.413361 12.575737 11.583469 5.805085 3.479377 40 H 12.606766 11.149202 10.543103 4.840777 3.482956 41 H 10.143400 8.742581 8.102415 2.460199 5.636051 42 H 4.201602 2.489177 2.046214 4.763825 11.956534 43 H 4.001487 3.235006 2.078150 4.640102 11.908870 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245292 3.200124 1.544920 0.000000 15 C 3.973101 3.591000 2.541297 1.558964 0.000000 16 C 4.072295 3.708310 3.553490 2.557671 1.394227 17 C 4.470838 4.657568 4.681666 3.821365 2.387438 18 C 4.834950 5.423809 5.064629 4.347324 2.788703 19 C 4.714336 5.315849 4.402736 3.845867 2.417545 20 C 4.263243 4.456835 3.136900 2.574680 1.390453 21 C 5.587773 4.608293 2.503477 1.470534 2.419469 22 C 6.775152 5.518549 3.581340 2.557864 3.598981 23 C 8.806238 7.219086 5.638866 4.715265 5.817298 24 C 8.978285 7.630352 5.692613 4.776311 5.735556 25 C 10.332504 9.055291 7.011582 6.142261 7.006720 26 C 11.456609 10.036557 8.126060 7.271980 8.210301 27 C 12.712928 11.355716 9.360255 8.528430 9.402739 28 C 12.953870 11.779702 9.619578 8.810673 9.554604 29 C 11.977207 10.962711 8.704461 7.910421 8.548421 30 C 10.638983 9.592503 7.365562 6.540520 7.221704 31 C 14.322544 13.186869 10.991152 10.203523 10.906549 32 H 1.077216 3.125191 4.439709 5.193977 4.714651 33 H 3.142306 1.075963 2.842589 3.314531 3.998474 34 H 4.274031 3.493359 3.788604 2.786635 2.173863 35 H 5.597836 6.364204 6.134612 5.427729 3.868801 36 H 5.834976 5.199099 2.905814 2.185326 2.663325 37 H 9.648170 7.950145 6.547635 5.658867 6.776466 38 H 11.446784 9.881595 8.164290 7.315446 8.345335 39 H 13.589707 12.147429 10.237209 9.412683 10.330627 40 H 12.350584 11.491307 9.156538 8.403669 8.920455 41 H 9.916894 9.034411 6.731736 5.930824 6.489225 42 H 3.738251 3.331646 1.083309 2.174626 2.846384 43 H 4.121113 2.787868 1.088125 2.148742 3.470410 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794262 2.387572 1.379905 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542977 4.673134 4.970198 4.258667 2.983873 22 C 4.480529 5.650877 6.067892 5.468186 4.272728 23 C 6.412608 7.605953 8.200570 7.762853 6.633000 24 C 6.523816 7.609666 7.973414 7.367855 6.278673 25 C 7.825359 8.822378 9.066366 8.400028 7.389388 26 C 8.938940 9.972474 10.310372 9.714144 8.695089 27 C 10.161201 11.131969 11.379161 10.738998 9.776910 28 C 10.400128 11.269775 11.346664 10.612525 9.732257 29 C 9.466685 10.272038 10.234262 9.428496 8.590215 30 C 8.145292 9.007741 9.037812 8.250180 7.342849 31 C 11.757857 12.579584 12.595351 11.841729 11.014347 32 H 4.716271 4.828581 5.022175 4.980118 4.792483 33 H 4.038718 5.140986 6.065567 6.014229 5.067445 34 H 1.079196 2.125190 3.391288 3.871890 3.389146 35 H 3.386636 2.132069 1.085399 2.170272 3.368257 36 H 3.944518 4.855444 4.843015 3.894463 2.681804 37 H 7.266707 8.466035 9.139070 8.772168 7.657698 38 H 8.977772 10.079554 10.555366 10.047985 8.986080 39 H 11.037561 12.032418 12.340008 11.742642 10.769523 40 H 9.884083 10.591959 10.414440 9.544365 8.797483 41 H 7.484877 8.279003 8.195749 7.334299 6.465814 42 H 4.063481 5.010434 5.097933 4.185096 2.940279 43 H 4.396267 5.620945 6.102282 5.462809 4.165995 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782855 2.418344 0.000000 24 C 3.520662 2.219738 1.399050 0.000000 25 C 4.795341 3.598196 2.548384 1.467929 0.000000 26 C 6.009224 4.718657 3.011806 2.500534 1.397170 27 C 7.204152 5.972780 4.393017 3.766237 2.413827 28 C 7.396538 6.315679 5.203211 4.252524 2.784810 29 C 6.455082 5.535559 4.957460 3.746599 2.414207 30 C 5.092461 4.154865 3.785310 2.471538 1.397963 31 C 8.774653 7.728027 6.605954 5.680536 4.212843 32 H 6.495591 7.732788 9.823063 9.943979 11.274488 33 H 4.641710 5.310350 6.705423 7.293066 8.742436 34 H 3.872025 4.586410 6.223334 6.563983 7.929523 35 H 6.001629 7.057922 9.138017 8.878805 9.910518 36 H 1.080635 2.084624 4.447379 3.859280 4.914083 37 H 4.825854 3.477364 1.077254 2.228793 2.931838 38 H 6.189510 4.830574 2.704527 2.735812 2.158879 39 H 8.136255 6.858584 5.045118 4.639513 3.393916 40 H 6.934790 6.175679 5.899615 4.611858 3.394842 41 H 4.462732 3.765857 4.056701 2.659370 2.141743 42 H 2.688784 3.879951 6.077334 5.891509 7.085101 43 H 2.822325 3.551079 5.273380 5.467303 6.788708 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708542 32 H 12.432382 13.669256 13.856634 12.833659 11.512462 33 H 9.611115 10.960832 11.502300 10.794613 9.422758 34 H 8.928058 10.205501 10.584673 9.764529 8.423507 35 H 11.150132 12.173149 12.088006 10.959485 9.817787 36 H 6.237199 7.306135 7.293623 6.204556 4.908593 37 H 2.875619 4.205859 5.250771 5.290056 4.303595 38 H 1.080314 2.124402 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282666 9.431372 9.542924 8.529051 7.244400 43 H 7.790555 9.043805 9.407586 8.602481 7.276802 31 32 33 34 35 31 C 0.000000 32 H 15.209063 0.000000 33 H 12.921879 4.153819 0.000000 34 H 11.969155 4.998868 3.573102 0.000000 35 H 13.293255 5.619041 7.026569 4.250621 0.000000 36 H 8.609275 6.642664 5.407000 4.508190 5.822337 37 H 6.581009 10.682489 7.331689 6.968897 10.060754 38 H 4.567525 12.456726 9.351128 8.837754 11.423324 39 H 2.664813 14.566885 11.687060 11.013839 13.134912 40 H 2.667191 13.153052 11.410767 10.281894 11.082011 41 H 4.584258 10.742776 8.974749 7.876824 8.962828 42 H 10.865341 4.577598 3.827572 4.525548 6.132070 43 H 10.783291 5.145951 2.780429 4.435669 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589011 2.203988 0.000000 39 H 8.303748 4.647349 2.447169 0.000000 40 H 6.527491 6.311453 4.945258 4.291012 0.000000 41 H 4.100990 4.784396 4.287146 4.943902 2.473342 42 H 2.672379 7.047870 8.449334 10.359931 8.868565 43 H 3.377195 6.095155 7.739741 9.860180 9.135370 41 42 43 41 H 0.000000 42 H 6.509059 0.000000 43 H 6.764840 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): 0.3355184 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6063415890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5711354874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000063 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2051 1766. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000601 -0.000000151 -0.000000334 2 9 -0.000001745 0.000001854 0.000000818 3 9 0.000000433 0.000000082 0.000000205 4 8 -0.000001143 0.000000064 -0.000000438 5 1 -0.000001427 0.000000392 -0.000000198 6 7 -0.000002293 -0.000000141 -0.000001123 7 7 -0.000001099 -0.000000364 -0.000000730 8 7 -0.000001293 -0.000000397 -0.000000849 9 7 0.000000616 -0.000000010 0.000000057 10 7 0.000003507 -0.000000555 0.000000929 11 6 -0.000001760 -0.000000209 -0.000000925 12 6 -0.000001816 -0.000000320 -0.000001029 13 6 -0.000000750 -0.000000614 -0.000000788 14 6 -0.000000569 0.000000109 -0.000000382 15 6 -0.000000658 0.000000148 0.000000203 16 6 -0.000001376 0.000000927 0.000000104 17 6 -0.000001248 0.000001652 0.000000592 18 6 -0.000000650 0.000001366 0.000000983 19 6 -0.000000520 0.000000555 0.000000325 20 6 -0.000000272 0.000000700 0.000000249 21 6 0.000000000 -0.000000090 -0.000000263 22 6 -0.000000004 -0.000000305 -0.000000040 23 6 -0.000000024 -0.000000310 -0.000000224 24 6 0.000000612 -0.000000433 0.000000131 25 6 0.000001224 -0.000000311 0.000000244 26 6 0.000001187 -0.000000440 0.000000235 27 6 0.000001784 -0.000000491 0.000000336 28 6 0.000002409 -0.000000470 0.000000610 29 6 0.000002431 -0.000000309 0.000000721 30 6 0.000001851 -0.000000230 0.000000505 31 6 0.000002961 -0.000000436 0.000000958 32 1 -0.000001854 -0.000000085 -0.000000820 33 1 -0.000002094 -0.000000418 -0.000001173 34 1 -0.000001684 0.000000923 0.000000076 35 1 -0.000000683 0.000001681 0.000001218 36 1 0.000000404 -0.000000046 0.000000075 37 1 -0.000000154 -0.000000279 -0.000000304 38 1 0.000000737 -0.000000444 -0.000000053 39 1 0.000001779 -0.000000529 0.000000287 40 1 0.000002887 -0.000000294 0.000000927 41 1 0.000001855 -0.000000192 0.000000552 42 1 -0.000000211 -0.000000671 -0.000000658 43 1 -0.000000750 -0.000000910 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003507 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000070 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= 8.00D-11 DEPred=-1.42D-11 R=-5.64D+00 Trust test=-5.64D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.54547056D-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: 0.32811 0.67189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 -0.00000 -0.00000 -0.00000 3.33985 R2 3.17940 0.00000 0.00000 -0.00000 0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 0.00000 -0.00000 2.54466 R4 2.59307 0.00000 -0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 0.00000 2.66157 R7 2.56506 -0.00000 -0.00000 0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 -0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 -0.00000 -0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 0.00000 2.03328 R18 2.91948 -0.00000 -0.00000 0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 0.00000 -0.00000 2.05111 R30 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R33 2.64382 0.00000 -0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 -0.00000 0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 0.00000 2.64177 R38 2.61202 -0.00000 -0.00000 0.00000 -0.00000 2.61202 R39 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R40 2.64079 0.00000 -0.00000 0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 -0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 -0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 -0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 0.00000 1.55299 A2 1.90467 0.00000 -0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 0.00000 1.78868 A4 1.78476 0.00000 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0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20512 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09513 -0.00000 -0.00000 -0.00000 -0.00000 0.09513 D46 -3.03039 -0.00000 -0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96293 -0.00000 -0.00000 0.00000 -0.00000 -1.96294 D48 1.19473 -0.00000 -0.00000 0.00000 -0.00000 1.19473 D49 2.22631 -0.00000 -0.00000 0.00000 -0.00000 2.22630 D50 -0.89921 -0.00000 -0.00000 -0.00000 -0.00000 -0.89921 D51 -3.08361 -0.00000 -0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00850 D53 -0.02903 -0.00000 -0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 -0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 -0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 -0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 -0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 -0.00000 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-0.00435 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 -0.00000 -0.00000 3.14113 D97 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D99 0.00118 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 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=-2.953392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234369 5.337686 7.762969 2 9 0 -0.207789 7.359473 1.446844 3 9 0 3.021755 10.099789 4.842651 4 8 0 2.777978 5.894571 5.090831 5 1 0 1.833341 5.707150 5.031701 6 7 0 4.858082 6.236901 1.509926 7 7 0 4.811954 8.239426 2.552742 8 7 0 4.709556 7.232476 3.448190 9 7 0 1.913359 7.710855 8.767357 10 7 0 -0.152244 9.184173 15.913792 11 6 0 4.902512 7.589906 1.410668 12 6 0 4.726632 6.050746 2.807215 13 6 0 4.458334 7.509242 4.837494 14 6 0 2.967643 7.287503 5.177276 15 6 0 2.070907 8.054742 4.158661 16 6 0 1.280508 7.344794 3.255824 17 6 0 0.549349 8.051950 2.318902 18 6 0 0.526675 9.444762 2.298537 19 6 0 1.345502 10.136895 3.167221 20 6 0 2.114428 9.440425 4.052142 21 6 0 2.615250 7.815124 6.503890 22 6 0 2.246359 7.099553 7.624129 23 6 0 1.783833 5.497919 9.376050 24 6 0 1.659217 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081138 26 6 0 1.071538 6.440561 12.146437 27 6 0 0.704736 6.915511 13.391594 28 6 0 0.535430 8.288950 13.586164 29 6 0 0.737087 9.179098 12.527189 30 6 0 1.103317 8.694030 11.286641 31 6 0 0.155970 8.783327 14.871031 32 1 0 5.010977 8.109737 0.473436 33 1 0 4.644194 5.110454 3.323696 34 1 0 1.264704 6.266238 3.222191 35 1 0 -0.175250 9.935783 1.631987 36 1 0 2.629781 8.888796 6.625503 37 1 0 1.621432 4.624662 9.985577 38 1 0 1.203550 5.376454 12.014796 39 1 0 0.550339 6.231391 14.212757 40 1 0 0.605425 10.239813 12.682300 41 1 0 1.260971 9.371715 10.461020 42 1 0 4.739388 8.538921 5.022771 43 1 0 5.050545 6.842204 5.460681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067191 0.000000 3 F 5.641441 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785167 4.443825 4.554487 0.964864 0.000000 6 N 6.840541 5.189142 5.422275 4.155346 4.672536 7 N 6.496961 5.214896 3.451007 4.009651 4.629233 8 N 5.322979 5.310536 3.607586 2.866924 3.620324 9 N 2.596878 7.629721 4.726400 4.190858 4.239854 10 N 9.323480 14.581673 11.553474 11.685211 11.595350 11 C 7.248669 5.115621 4.649222 4.575085 5.106512 12 C 5.592793 5.283170 4.841937 3.006085 3.665724 13 C 4.268499 5.769891 2.962216 2.344129 3.189960 14 C 3.320435 4.899456 2.832641 1.408441 1.950731 15 C 4.516653 3.609682 2.356730 2.456670 2.515914 16 C 5.025206 2.342574 3.624909 2.777195 2.478153 17 C 6.312242 1.346576 4.083595 4.159888 3.808675 18 C 7.045871 2.369229 3.623120 5.046694 4.811164 19 C 6.703983 3.617524 2.370289 4.873353 4.830829 20 C 5.533272 4.063327 1.372191 3.753965 3.869870 21 C 2.805005 5.809550 2.853884 2.389925 2.687430 22 C 1.767370 6.652012 4.164046 2.855206 2.971541 23 C 1.682465 8.384763 6.577337 4.416872 4.349667 24 C 2.556178 8.525382 6.045842 4.883216 4.854750 25 C 3.983754 9.747555 7.049335 6.339125 6.286191 26 C 4.667258 10.814914 8.398725 7.279534 7.192893 27 C 6.042410 11.987779 9.412365 8.616456 8.521836 28 C 6.745810 12.197516 9.268763 9.106742 9.029347 29 C 6.300483 11.268445 8.069665 8.381693 8.332979 30 C 4.996057 10.016070 6.868884 7.002109 6.969840 31 C 8.168031 13.504387 10.512573 10.529584 10.444561 32 H 8.278352 5.361523 5.196860 5.586912 6.053724 33 H 5.056287 5.667662 5.461959 2.687074 3.342787 34 H 4.735095 2.552500 4.517658 2.433094 1.977436 35 H 8.033536 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099930 2.190596 3.367872 3.646559 37 H 2.413314 9.150694 7.641179 5.187370 5.075193 38 H 4.375171 10.844623 8.778122 7.119590 7.019232 39 H 6.725654 12.838063 10.434140 9.396028 9.285080 40 H 7.133311 11.627258 8.204775 9.012853 8.976886 41 H 4.949785 9.352098 5.932665 6.575011 6.575268 42 H 4.902215 6.217147 2.327878 3.293076 4.057600 43 H 3.936363 6.635400 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969581 6.877694 6.028357 0.000000 10 N 15.532582 14.284728 13.521739 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796598 14.331927 13 C 3.584879 2.424522 1.438707 4.686295 12.113926 14 C 4.257579 3.346015 2.455000 3.765557 11.340363 15 C 4.253080 3.182204 2.853657 4.624192 12.016702 16 C 4.132145 3.710229 3.436276 5.559811 12.870907 17 C 4.744895 4.273129 4.387956 6.599958 13.659985 18 C 5.447326 4.458819 4.869538 6.839221 13.634661 19 C 5.504071 3.999283 4.453252 6.129408 12.869576 20 C 4.924740 3.311683 3.460417 5.026439 12.078999 21 C 5.697434 4.540607 3.750053 2.372088 9.903513 22 C 6.704382 5.796599 4.850101 1.338487 8.877918 23 C 8.477795 7.952541 6.834330 2.298776 7.751059 24 C 8.858940 7.980220 7.011377 1.336339 6.839416 25 C 10.277901 9.278866 8.371221 2.431994 5.371731 26 C 11.292243 10.453019 9.461596 3.706817 4.818507 27 C 12.604952 11.666306 10.724287 4.845298 3.498960 28 C 12.989678 11.833322 11.014444 5.045175 2.586923 29 C 12.125147 10.815596 10.099409 4.204247 3.501430 30 C 10.757318 9.499561 8.751138 2.823047 4.819460 31 C 14.391430 13.180070 12.394417 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622159 14.075209 34 H 3.980587 4.113953 3.584926 5.766848 13.099573 35 H 6.247484 5.347675 5.870928 7.760547 14.301587 36 H 6.177945 4.665934 4.142967 2.547222 9.700475 37 H 9.214764 8.859627 7.686003 3.330747 7.686273 38 H 11.155638 10.523671 9.440531 4.061911 5.615965 39 H 13.413373 12.575751 11.583486 5.805086 3.479377 40 H 12.606757 11.149187 10.543090 4.840775 3.482956 41 H 10.143389 8.742564 8.102399 2.460195 5.636051 42 H 4.201602 2.489178 2.046214 4.763828 11.956536 43 H 4.001487 3.235006 2.078149 4.640107 11.908877 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708312 3.553491 2.557672 1.394227 17 C 4.470839 4.657571 4.681667 3.821365 2.387438 18 C 4.834951 5.423812 5.064630 4.347324 2.788703 19 C 4.714334 5.315849 4.402737 3.845867 2.417545 20 C 4.263240 4.456835 3.136900 2.574680 1.390453 21 C 5.587772 4.608293 2.503478 1.470534 2.419468 22 C 6.775152 5.518552 3.581343 2.557864 3.598978 23 C 8.806241 7.219091 5.638871 4.715265 5.817294 24 C 8.978287 7.630356 5.692618 4.776312 5.735552 25 C 10.332505 9.055295 7.011586 6.142261 7.006715 26 C 11.456617 10.036570 8.126076 7.271983 8.210291 27 C 12.712935 11.355727 9.360269 8.528432 9.402729 28 C 12.953870 11.779706 9.619581 8.810673 9.554599 29 C 11.977200 10.962707 8.704453 7.910419 8.548422 30 C 10.638976 9.592499 7.365553 6.540518 7.221705 31 C 14.322544 13.186872 10.991155 10.203523 10.906543 32 H 1.077216 3.125191 4.439709 5.193976 4.714649 33 H 3.142306 1.075963 2.842588 3.314532 3.998475 34 H 4.274033 3.493363 3.788606 2.786636 2.173863 35 H 5.597838 6.364206 6.134614 5.427729 3.868801 36 H 5.834974 5.199099 2.905814 2.185326 2.663325 37 H 9.648172 7.950149 6.547639 5.658867 6.776462 38 H 11.446799 9.881615 8.164317 7.315451 8.345322 39 H 13.589718 12.147445 10.237230 9.412686 10.330614 40 H 12.350572 11.491298 9.156522 8.403665 8.920459 41 H 9.916881 9.034399 6.731715 5.930820 6.489233 42 H 3.738251 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794262 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542976 4.673132 4.970196 4.258666 2.983872 22 C 4.480525 5.650872 6.067887 5.468182 4.272726 23 C 6.412601 7.605943 8.200561 7.762846 6.632997 24 C 6.523809 7.609657 7.973405 7.367848 6.278670 25 C 7.825351 8.822367 9.066355 8.400020 7.389383 26 C 8.938921 9.972447 10.310346 9.714126 8.695080 27 C 10.161182 11.131943 11.379135 10.738980 9.776901 28 C 10.400120 11.269763 11.346651 10.612515 9.732251 29 C 9.466688 10.272041 10.234264 9.428496 8.590214 30 C 8.145297 9.007747 9.037817 8.250182 7.342849 31 C 11.757848 12.579571 12.595337 11.841718 11.014341 32 H 4.716271 4.828582 5.022175 4.980116 4.792480 33 H 4.038721 5.140989 6.065570 6.014230 5.067445 34 H 1.079196 2.125190 3.391288 3.871890 3.389146 35 H 3.386636 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266700 8.466025 9.139061 8.772162 7.657694 38 H 8.977744 10.079515 10.555329 10.047961 8.986068 39 H 11.037535 12.032382 12.339973 11.742619 10.769511 40 H 9.884094 10.591974 10.414453 9.544371 8.797485 41 H 7.484894 8.279026 8.195770 7.334313 6.465820 42 H 4.063483 5.010437 5.097936 4.185099 2.940280 43 H 4.396268 5.620946 6.102283 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009227 4.718659 3.011807 2.500534 1.397170 27 C 7.204154 5.972781 4.393018 3.766238 2.413827 28 C 7.396537 6.315679 5.203213 4.252524 2.784810 29 C 6.455079 5.535558 4.957462 3.746600 2.414207 30 C 5.092458 4.154864 3.785311 2.471538 1.397963 31 C 8.774652 7.728027 6.605956 5.680537 4.212843 32 H 6.495589 7.732787 9.823064 9.943980 11.274488 33 H 4.641712 5.310354 6.705430 7.293072 8.742442 34 H 3.872024 4.586407 6.223327 6.563976 7.929516 35 H 6.001626 7.057915 9.138006 8.878793 9.910504 36 H 1.080635 2.084624 4.447379 3.859281 4.914083 37 H 4.825854 3.477364 1.077254 2.228793 2.931840 38 H 6.189515 4.830577 2.704526 2.735813 2.158879 39 H 8.136258 6.858586 5.045118 4.639513 3.393916 40 H 6.934786 6.175677 5.899618 4.611858 3.394842 41 H 4.462726 3.765854 4.056703 2.659370 2.141743 42 H 2.688784 3.879953 6.077338 5.891513 7.085104 43 H 2.822326 3.551084 5.273389 5.467311 6.788716 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432388 13.669261 13.856633 12.833652 11.512455 33 H 9.611130 10.960845 11.502305 10.794611 9.422756 34 H 8.928038 10.205483 10.584666 9.764534 8.423514 35 H 11.150099 12.173117 12.087989 10.959487 9.817792 36 H 6.237202 7.306137 7.293622 6.204552 4.908588 37 H 2.875619 4.205861 5.250775 5.290061 4.303599 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282684 9.431388 9.542926 8.529040 7.244387 43 H 7.790581 9.043827 9.407593 8.602472 7.276791 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921884 4.153819 0.000000 34 H 11.969148 4.998870 3.573107 0.000000 35 H 13.293237 5.619042 7.026572 4.250620 0.000000 36 H 8.609274 6.642662 5.407001 4.508190 5.822335 37 H 6.581013 10.682490 7.331695 6.968890 10.060743 38 H 4.567524 12.456738 9.351150 8.837724 11.423279 39 H 2.664813 14.566894 11.687078 11.013813 13.134868 40 H 2.667191 13.153040 11.410760 10.281907 11.082026 41 H 4.584258 10.742763 8.974739 7.876842 8.962853 42 H 10.865343 4.577599 3.827571 4.525550 6.132073 43 H 10.783298 5.145952 2.780428 4.435669 7.179002 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589018 2.203984 0.000000 39 H 8.303752 4.647350 2.447168 0.000000 40 H 6.527484 6.311458 4.945258 4.291012 0.000000 41 H 4.100980 4.784401 4.287147 4.943902 2.473342 42 H 2.672378 7.047874 8.449365 10.359955 8.868543 43 H 3.377195 6.095162 7.739781 9.860212 9.135350 41 42 43 41 H 0.000000 42 H 6.509031 0.000000 43 H 6.764813 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): 0.3355181 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064592893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712531883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2778 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2071 665. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.29D-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 -0.000000607 -0.000000188 -0.000000341 2 9 -0.000001774 0.000001838 0.000000793 3 9 0.000000359 0.000000032 0.000000159 4 8 -0.000001175 0.000000041 -0.000000467 5 1 -0.000001384 0.000000421 -0.000000194 6 7 -0.000002247 -0.000000161 -0.000001064 7 7 -0.000001134 -0.000000306 -0.000000761 8 7 -0.000001245 -0.000000436 -0.000000835 9 7 0.000000616 -0.000000125 0.000000161 10 7 0.000003498 -0.000000547 0.000000954 11 6 -0.000001759 -0.000000216 -0.000000890 12 6 -0.000001897 -0.000000353 -0.000001099 13 6 -0.000000705 -0.000000587 -0.000000766 14 6 -0.000000607 -0.000000026 -0.000000373 15 6 -0.000000671 0.000000341 0.000000154 16 6 -0.000001357 0.000000904 0.000000130 17 6 -0.000001277 0.000001479 0.000000571 18 6 -0.000000693 0.000001373 0.000000900 19 6 -0.000000351 0.000000688 0.000000515 20 6 -0.000000216 0.000000660 0.000000281 21 6 -0.000000019 -0.000000098 -0.000000178 22 6 0.000000014 -0.000000229 -0.000000053 23 6 -0.000000033 -0.000000224 -0.000000200 24 6 0.000000613 -0.000000366 0.000000061 25 6 0.000001230 -0.000000334 0.000000234 26 6 0.000001223 -0.000000402 0.000000153 27 6 0.000001813 -0.000000544 0.000000328 28 6 0.000002414 -0.000000461 0.000000582 29 6 0.000002422 -0.000000285 0.000000659 30 6 0.000001834 -0.000000295 0.000000499 31 6 0.000002953 -0.000000423 0.000000991 32 1 -0.000001852 -0.000000083 -0.000000815 33 1 -0.000002101 -0.000000403 -0.000001174 34 1 -0.000001682 0.000000923 0.000000085 35 1 -0.000000730 0.000001715 0.000001163 36 1 0.000000406 -0.000000052 0.000000065 37 1 -0.000000157 -0.000000250 -0.000000323 38 1 0.000000758 -0.000000428 -0.000000042 39 1 0.000001789 -0.000000531 0.000000310 40 1 0.000002870 -0.000000295 0.000000932 41 1 0.000001832 -0.000000202 0.000000568 42 1 -0.000000224 -0.000000661 -0.000000659 43 1 -0.000000752 -0.000000902 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003498 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000037 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= -4.32D-11 DEPred=-2.95D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.07339893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 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0.00357 D9 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02688 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75285 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24213 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09513 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0.00000 -0.00004 -0.00004 0.07224 D82 -3.06849 -0.00000 0.00000 -0.00004 -0.00004 -3.06854 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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 0.000027 0.000004 NO Predicted change in Energy=-5.084298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234383 5.337686 7.762972 2 9 0 -0.207797 7.359453 1.446858 3 9 0 3.021748 10.099790 4.842647 4 8 0 2.777993 5.894570 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858084 6.236911 1.509922 7 7 0 4.811947 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184177 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050756 2.807211 13 6 0 4.458340 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344784 3.255831 17 6 0 0.549340 8.051935 2.318911 18 6 0 0.526659 9.444746 2.298546 19 6 0 1.345486 10.136884 3.167225 20 6 0 2.114420 9.440420 4.052143 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783843 5.497918 9.376052 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071492 6.440558 12.146425 27 6 0 0.704687 6.915509 13.391580 28 6 0 0.535426 8.288953 13.586161 29 6 0 0.737130 9.179103 12.527197 30 6 0 1.103362 8.694033 11.286651 31 6 0 0.155963 8.783330 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644211 5.110464 3.323693 34 1 0 1.264709 6.266228 3.222199 35 1 0 -0.175274 9.935762 1.631999 36 1 0 2.629784 8.888796 6.625503 37 1 0 1.621447 4.624660 9.985579 38 1 0 1.203466 5.376448 12.014776 39 1 0 0.550253 6.231386 14.212734 40 1 0 0.605503 10.239821 12.682316 41 1 0 1.261052 9.371721 10.461038 42 1 0 4.739389 8.538931 5.022767 43 1 0 5.050556 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422271 4.155346 4.672535 7 N 6.496964 5.214898 3.451002 4.009650 4.629231 8 N 5.322982 5.310539 3.607583 2.866924 3.620323 9 N 2.596878 7.629712 4.726402 4.190859 4.239853 10 N 9.323482 14.581657 11.553474 11.685212 11.595349 11 C 7.248672 5.115624 4.649217 4.575085 5.106510 12 C 5.592797 5.283174 4.841935 3.006086 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083595 4.159888 3.808673 18 C 7.045865 2.369229 3.623120 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652005 4.164047 2.855206 2.971540 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747542 7.049337 6.339125 6.286189 26 C 4.667259 10.814882 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412369 8.616456 8.521828 28 C 6.745811 12.197501 9.268763 9.106743 9.029345 29 C 6.300484 11.268449 8.069663 8.381694 8.332984 30 C 4.996058 10.016076 6.868882 7.002110 6.969846 31 C 8.168032 13.504372 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196854 5.586911 6.053722 33 H 5.056293 5.667667 5.461958 2.687076 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844578 8.778129 7.119591 7.019217 39 H 6.725655 12.838021 10.434145 9.396028 9.285068 40 H 7.133311 11.627274 8.204770 9.012854 8.976895 41 H 4.949786 9.352122 5.932660 6.575012 6.575281 42 H 4.902219 6.217149 2.327878 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686299 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624189 12.016696 16 C 4.132146 3.710230 3.436278 5.559805 12.870898 17 C 4.744897 4.273130 4.387958 6.599950 13.659972 18 C 5.447328 4.458820 4.869540 6.839214 13.634647 19 C 5.504070 3.999282 4.453252 6.129403 12.869565 20 C 4.924739 3.311681 3.460416 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292252 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666314 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204245 3.501431 30 C 10.757315 9.499553 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075215 34 H 3.980590 4.113955 3.584929 5.766843 13.099565 35 H 6.247487 5.347677 5.870930 7.760538 14.301569 36 H 6.177944 4.665932 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155653 10.523688 9.440553 4.061914 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102384 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001487 3.235007 2.078150 4.640113 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657574 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355738 9.360283 8.528434 9.402720 28 C 12.953871 11.779710 9.619585 8.810673 9.554594 29 C 11.977194 10.962704 8.704447 7.910418 8.548422 30 C 10.638970 9.592495 7.365545 6.540517 7.221707 31 C 14.322544 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493367 3.788608 2.786637 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663324 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589728 12.147460 10.237249 9.412688 10.330602 40 H 12.350561 11.491289 9.156509 8.403662 8.920463 41 H 9.916869 9.034389 6.731696 5.930816 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673130 4.970194 4.258664 2.983872 22 C 4.480521 5.650866 6.067881 5.468178 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523801 7.609647 7.973395 7.367842 6.278666 25 C 7.825343 8.822357 9.066343 8.400011 7.389379 26 C 8.938902 9.972422 10.310320 9.714109 8.695072 27 C 10.161165 11.131918 11.379110 10.738963 9.776892 28 C 10.400112 11.269751 11.346638 10.612505 9.732246 29 C 9.466690 10.272043 10.234264 9.428495 8.590213 30 C 8.145301 9.007751 9.037820 8.250183 7.342850 31 C 11.757840 12.579558 12.595323 11.841708 11.014335 32 H 4.716271 4.828582 5.022175 4.980113 4.792476 33 H 4.038724 5.140993 6.065572 6.014231 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266692 8.466016 9.139052 8.772155 7.657691 38 H 8.977717 10.079479 10.555295 10.047939 8.986058 39 H 11.037511 12.032349 12.339940 11.742597 10.769500 40 H 9.884103 10.591986 10.414463 9.544377 8.797486 41 H 7.484909 8.279046 8.195788 7.334324 6.465825 42 H 4.063485 5.010440 5.097938 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310357 6.705436 7.293078 8.742447 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878781 9.910490 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688785 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512448 33 H 9.611143 10.960857 11.502311 10.794610 9.422753 34 H 8.928019 10.205465 10.584658 9.764537 8.423518 35 H 11.150068 12.173086 12.087972 10.959487 9.817795 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875620 4.205863 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407601 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921890 4.153819 0.000000 34 H 11.969140 4.998871 3.573111 0.000000 35 H 13.293219 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642659 5.407001 4.508190 5.822333 37 H 6.581016 10.682492 7.331701 6.968882 10.060731 38 H 4.567524 12.456750 9.351171 8.837696 11.423236 39 H 2.664813 14.566902 11.687095 11.013788 13.134827 40 H 2.667191 13.153029 11.410754 10.281917 11.082038 41 H 4.584259 10.742752 8.974730 7.876858 8.962873 42 H 10.865346 4.577599 3.827571 4.525553 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449393 10.359977 8.868525 43 H 3.377196 6.095169 7.739819 9.860242 9.135333 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764788 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): 0.3355177 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065545397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713484393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000038 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2468 1719. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000607 -0.000000169 -0.000000364 2 9 -0.000001826 0.000001791 0.000000730 3 9 0.000000338 0.000000009 0.000000149 4 8 -0.000001234 0.000000055 -0.000000484 5 1 -0.000001331 0.000000432 -0.000000192 6 7 -0.000002216 -0.000000189 -0.000001052 7 7 -0.000001161 -0.000000307 -0.000000753 8 7 -0.000001206 -0.000000455 -0.000000852 9 7 0.000000643 -0.000000199 0.000000126 10 7 0.000003487 -0.000000533 0.000000990 11 6 -0.000001753 -0.000000204 -0.000000856 12 6 -0.000001951 -0.000000347 -0.000001101 13 6 -0.000000677 -0.000000554 -0.000000743 14 6 -0.000000662 -0.000000081 -0.000000313 15 6 -0.000000681 0.000000481 0.000000120 16 6 -0.000001280 0.000000902 0.000000215 17 6 -0.000001290 0.000001358 0.000000574 18 6 -0.000000737 0.000001376 0.000000819 19 6 -0.000000197 0.000000868 0.000000681 20 6 -0.000000235 0.000000502 0.000000271 21 6 -0.000000056 -0.000000118 -0.000000079 22 6 0.000000049 -0.000000135 -0.000000118 23 6 -0.000000020 -0.000000221 -0.000000217 24 6 0.000000613 -0.000000274 0.000000023 25 6 0.000001224 -0.000000321 0.000000246 26 6 0.000001229 -0.000000394 0.000000149 27 6 0.000001807 -0.000000473 0.000000360 28 6 0.000002406 -0.000000443 0.000000606 29 6 0.000002406 -0.000000327 0.000000698 30 6 0.000001820 -0.000000300 0.000000515 31 6 0.000002996 -0.000000478 0.000000848 32 1 -0.000001849 -0.000000080 -0.000000821 33 1 -0.000002105 -0.000000391 -0.000001180 34 1 -0.000001680 0.000000935 0.000000091 35 1 -0.000000778 0.000001745 0.000001115 36 1 0.000000412 -0.000000124 0.000000054 37 1 -0.000000172 -0.000000268 -0.000000301 38 1 0.000000774 -0.000000436 -0.000000045 39 1 0.000001798 -0.000000530 0.000000304 40 1 0.000002867 -0.000000314 0.000000923 41 1 0.000001822 -0.000000214 0.000000574 42 1 -0.000000239 -0.000000690 -0.000000668 43 1 -0.000000750 -0.000000887 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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 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= -3.09D-11 DEPred=-5.08D-12 R= 6.08D+00 Trust test= 6.08D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.76597604D-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= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.07224 D82 -3.06854 0.00000 0.00000 0.00001 0.00001 -3.06853 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.253143D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234381 5.337686 7.762971 2 9 0 -0.207796 7.359455 1.446856 3 9 0 3.021748 10.099790 4.842647 4 8 0 2.777991 5.894571 5.090833 5 1 0 1.833355 5.707145 5.031704 6 7 0 4.858084 6.236909 1.509923 7 7 0 4.811947 8.239435 2.552737 8 7 0 4.709559 7.232485 3.448186 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913788 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255830 17 6 0 0.549342 8.051937 2.318909 18 6 0 0.526661 9.444748 2.298544 19 6 0 1.345487 10.136885 3.167224 20 6 0 2.114421 9.440421 4.052142 21 6 0 2.615255 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071498 6.440558 12.146426 27 6 0 0.704694 6.915509 13.391582 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737124 9.179102 12.527196 30 6 0 1.103356 8.694033 11.286650 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010964 8.109746 0.473431 33 1 0 4.644209 5.110463 3.323694 34 1 0 1.264709 6.266229 3.222198 35 1 0 -0.175270 9.935765 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203477 5.376449 12.014778 39 1 0 0.550264 6.231386 14.212737 40 1 0 0.605493 10.239820 12.682314 41 1 0 1.261041 9.371721 10.461036 42 1 0 4.739388 8.538930 5.022767 43 1 0 5.050554 6.842215 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451003 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726402 4.190859 4.239853 10 N 9.323481 14.581660 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649218 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268502 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971540 23 C 1.682465 8.384753 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049337 6.339125 6.286189 26 C 4.667258 10.814887 8.398728 7.279534 7.192884 27 C 6.042411 11.987753 9.412368 8.616456 8.521829 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268449 8.069663 8.381694 8.332983 30 C 4.996058 10.016075 6.868883 7.002110 6.969845 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461958 2.687076 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977435 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844584 8.778128 7.119590 7.019218 39 H 6.725655 12.838026 10.434144 9.396028 9.285069 40 H 7.133311 11.627273 8.204771 9.012854 8.976894 41 H 4.949786 9.352119 5.932661 6.575013 6.575279 42 H 4.902219 6.217149 2.327878 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659975 18 C 5.447328 4.458820 4.869540 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924739 3.311681 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834334 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461607 3.706818 4.818507 27 C 12.604959 11.666313 10.724296 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751133 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301572 36 H 6.177944 4.665933 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686006 3.330747 7.686276 38 H 11.155650 10.523686 9.440550 4.061913 5.615965 39 H 13.413383 12.575762 11.583500 5.805087 3.479377 40 H 12.606750 11.149176 10.543080 4.840773 3.482956 41 H 10.143381 8.742551 8.102386 2.460193 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423813 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036579 8.126089 7.271985 8.210283 27 C 12.712940 11.355736 9.360281 8.528433 9.402722 28 C 12.953871 11.779709 9.619585 8.810673 9.554595 29 C 11.977195 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322545 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446811 9.881631 8.164338 7.315454 8.345311 39 H 13.589727 12.147458 10.237247 9.412688 10.330603 40 H 12.350563 11.491291 9.156511 8.403663 8.920463 41 H 9.916871 9.034390 6.731699 5.930817 6.489239 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762841 6.632994 24 C 6.523803 7.609649 7.973396 7.367843 6.278667 25 C 7.825344 8.822358 9.066345 8.400013 7.389380 26 C 8.938905 9.972426 10.310324 9.714112 8.695073 27 C 10.161167 11.131922 11.379114 10.738965 9.776894 28 C 10.400113 11.269753 11.346640 10.612507 9.732247 29 C 9.466690 10.272044 10.234265 9.428496 8.590214 30 C 8.145301 9.007751 9.037820 8.250183 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266693 8.466017 9.139053 8.772156 7.657691 38 H 8.977720 10.079484 10.555299 10.047942 8.986059 39 H 11.037515 12.032354 12.339945 11.742600 10.769502 40 H 9.884103 10.591985 10.414463 9.544377 8.797487 41 H 7.484908 8.279044 8.195786 7.334323 6.465825 42 H 4.063485 5.010439 5.097938 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001624 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891517 7.085108 43 H 2.822327 3.551088 5.273396 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611141 10.960855 11.502310 10.794610 9.422753 34 H 8.928022 10.205467 10.584659 9.764536 8.423518 35 H 11.150073 12.173090 12.087975 10.959488 9.817795 36 H 6.237204 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282699 9.431401 9.542930 8.529032 7.244378 43 H 7.790601 9.043845 9.407600 8.602466 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293222 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968883 10.060732 38 H 4.567524 12.456748 9.351168 8.837699 11.423242 39 H 2.664813 14.566901 11.687092 11.013791 13.134833 40 H 2.667191 13.153031 11.410754 10.281916 11.082037 41 H 4.584259 10.742754 8.974731 7.876856 8.962871 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945258 4.291012 0.000000 41 H 4.100974 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449389 10.359974 8.868527 43 H 3.377195 6.095168 7.739814 9.860238 9.135335 41 42 43 41 H 0.000000 42 H 6.509010 0.000000 43 H 6.764791 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065343800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713282795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2655 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2827 1359. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 4 cycles NFock= 4 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 -0.000000598 -0.000000155 -0.000000386 2 9 -0.000001837 0.000001780 0.000000711 3 9 0.000000319 -0.000000004 0.000000124 4 8 -0.000001246 0.000000060 -0.000000461 5 1 -0.000001322 0.000000422 -0.000000193 6 7 -0.000002247 -0.000000188 -0.000001080 7 7 -0.000001137 -0.000000348 -0.000000738 8 7 -0.000001241 -0.000000438 -0.000000864 9 7 0.000000638 -0.000000186 0.000000078 10 7 0.000003485 -0.000000528 0.000000999 11 6 -0.000001751 -0.000000184 -0.000000875 12 6 -0.000001900 -0.000000331 -0.000001056 13 6 -0.000000693 -0.000000555 -0.000000739 14 6 -0.000000668 -0.000000031 -0.000000305 15 6 -0.000000706 0.000000486 0.000000099 16 6 -0.000001243 0.000000928 0.000000261 17 6 -0.000001278 0.000001347 0.000000591 18 6 -0.000000748 0.000001391 0.000000823 19 6 -0.000000191 0.000000891 0.000000678 20 6 -0.000000216 0.000000458 0.000000291 21 6 -0.000000043 -0.000000110 -0.000000107 22 6 0.000000046 -0.000000141 -0.000000120 23 6 -0.000000021 -0.000000262 -0.000000215 24 6 0.000000615 -0.000000254 0.000000054 25 6 0.000001223 -0.000000309 0.000000247 26 6 0.000001214 -0.000000414 0.000000182 27 6 0.000001792 -0.000000436 0.000000368 28 6 0.000002396 -0.000000425 0.000000644 29 6 0.000002408 -0.000000352 0.000000733 30 6 0.000001826 -0.000000272 0.000000522 31 6 0.000003016 -0.000000507 0.000000774 32 1 -0.000001850 -0.000000082 -0.000000827 33 1 -0.000002102 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000938 0.000000074 35 1 -0.000000777 0.000001744 0.000001117 36 1 0.000000415 -0.000000150 0.000000055 37 1 -0.000000172 -0.000000288 -0.000000289 38 1 0.000000764 -0.000000443 -0.000000048 39 1 0.000001795 -0.000000533 0.000000290 40 1 0.000002876 -0.000000318 0.000000916 41 1 0.000001831 -0.000000213 0.000000570 42 1 -0.000000235 -0.000000708 -0.000000672 43 1 -0.000000749 -0.000000887 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 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 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.11817737D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 0.00000 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D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 -0.00004 -0.00004 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00003 -0.00003 -3.06857 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.153905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234393 5.337686 7.762973 2 9 0 -0.207802 7.359438 1.446865 3 9 0 3.021741 10.099791 4.842644 4 8 0 2.778003 5.894570 5.090834 5 1 0 1.833367 5.707140 5.031708 6 7 0 4.858086 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448183 9 7 0 1.913367 7.710854 8.767357 10 7 0 -0.152259 9.184179 15.913783 11 6 0 4.902500 7.589924 1.410660 12 6 0 4.726646 6.050763 2.807209 13 6 0 4.458342 7.509257 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344776 3.255835 17 6 0 0.549335 8.051924 2.318916 18 6 0 0.526648 9.444735 2.298550 19 6 0 1.345474 10.136877 3.167227 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615260 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783850 5.497918 9.376053 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081136 26 6 0 1.071461 6.440556 12.146416 27 6 0 0.704654 6.915507 13.391571 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737160 9.179106 12.527203 30 6 0 1.103394 8.694036 11.286658 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010953 8.109756 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266220 3.222204 35 1 0 -0.175288 9.935748 1.632005 36 1 0 2.629785 8.888797 6.625503 37 1 0 1.621458 4.624660 9.985580 38 1 0 1.203408 5.376443 12.014761 39 1 0 0.550194 6.231383 14.212719 40 1 0 0.605557 10.239827 12.682328 41 1 0 1.261108 9.371726 10.461051 42 1 0 4.739388 8.538939 5.022764 43 1 0 5.050562 6.842224 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067179 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443822 4.554488 0.964864 0.000000 6 N 6.840546 5.189148 5.422269 4.155346 4.672535 7 N 6.496965 5.214900 3.451000 4.009650 4.629231 8 N 5.322984 5.310541 3.607582 2.866925 3.620323 9 N 2.596878 7.629708 4.726402 4.190859 4.239852 10 N 9.323482 14.581649 11.553473 11.685212 11.595347 11 C 7.248673 5.115626 4.649215 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268505 5.769894 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384745 6.577340 4.416873 4.349662 24 C 2.556178 8.525365 6.045845 4.883217 4.854747 25 C 3.983754 9.747535 7.049337 6.339126 6.286188 26 C 4.667259 10.814863 8.398731 7.279534 7.192877 27 C 6.042411 11.987729 9.412370 8.616456 8.521823 28 C 6.745811 12.197493 9.268763 9.106743 9.029344 29 C 6.300485 11.268453 8.069661 8.381694 8.332987 30 C 4.996058 10.016082 6.868880 7.002110 6.969850 31 C 8.168032 13.504364 10.512573 10.529585 10.444559 32 H 8.278354 5.361527 5.196852 5.586911 6.053721 33 H 5.056296 5.667669 5.461957 2.687077 3.342789 34 H 4.735086 2.552499 4.517658 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150675 7.641181 5.187370 5.075187 38 H 4.375173 10.844548 8.778133 7.119590 7.019206 39 H 6.725655 12.837994 10.434147 9.396028 9.285059 40 H 7.133312 11.627287 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932656 6.575014 6.575290 42 H 4.902221 6.217151 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028361 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132148 3.710230 3.436279 5.559802 12.870893 17 C 4.744898 4.273131 4.387959 6.599947 13.659965 18 C 5.447328 4.458820 4.869541 6.839210 13.634639 19 C 5.504070 3.999281 4.453252 6.129400 12.869559 20 C 4.924738 3.311679 3.460416 5.026435 12.078989 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850104 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858944 7.980223 7.011383 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292257 10.453035 9.461617 3.706819 4.818507 27 C 12.604965 11.666320 10.724305 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980592 4.113956 3.584931 5.766840 13.099560 35 H 6.247488 5.347677 5.870931 7.760533 14.301559 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859630 7.686009 3.330747 7.686279 38 H 11.155662 10.523700 9.440566 4.061915 5.615964 39 H 13.413392 12.575772 11.583513 5.805088 3.479377 40 H 12.606744 11.149165 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640115 11.908888 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681670 3.821365 2.387438 18 C 4.834951 5.423815 5.064633 4.347324 2.788703 19 C 4.714332 5.315850 4.402738 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587770 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806245 7.219099 5.638879 4.715266 5.817288 24 C 8.978289 7.630363 5.692625 4.776313 5.735546 25 C 10.332507 9.055301 7.011593 6.142262 7.006708 26 C 11.456630 10.036588 8.126101 7.271986 8.210276 27 C 12.712945 11.355744 9.360291 8.528434 9.402714 28 C 12.953871 11.779711 9.619587 8.810673 9.554591 29 C 11.977190 10.962701 8.704442 7.910417 8.548422 30 C 10.638966 9.592492 7.365539 6.540515 7.221708 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274036 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185326 2.663324 37 H 9.648175 7.950156 6.547646 5.658867 6.776455 38 H 11.446822 9.881646 8.164358 7.315458 8.345300 39 H 13.589735 12.147470 10.237262 9.412690 10.330594 40 H 12.350554 11.491283 9.156499 8.403660 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480519 5.650864 6.067879 5.468176 4.272723 23 C 6.412589 7.605928 8.200546 7.762836 6.632992 24 C 6.523797 7.609642 7.973390 7.367838 6.278664 25 C 7.825339 8.822351 9.066337 8.400007 7.389377 26 C 8.938890 9.972406 10.310305 9.714099 8.695067 27 C 10.161153 11.131903 11.379095 10.738952 9.776887 28 C 10.400107 11.269745 11.346631 10.612500 9.732243 29 C 9.466692 10.272047 10.234267 9.428496 8.590213 30 C 8.145305 9.007757 9.037824 8.250185 7.342850 31 C 11.757834 12.579552 12.595315 11.841702 11.014332 32 H 4.716272 4.828583 5.022175 4.980112 4.792474 33 H 4.038726 5.140994 6.065574 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944516 4.855442 4.843013 3.894461 2.681804 37 H 7.266688 8.466010 9.139046 8.772152 7.657689 38 H 8.977699 10.079456 10.555272 10.047924 8.986051 39 H 11.037495 12.032328 12.339919 11.742583 10.769493 40 H 9.884111 10.591996 10.414473 9.544382 8.797488 41 H 7.484921 8.279061 8.195803 7.334333 6.465830 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274488 33 H 4.641714 5.310359 6.705440 7.293081 8.742450 34 H 3.872022 4.586400 6.223315 6.563965 7.929504 35 H 6.001623 7.057905 9.137988 8.878775 9.910482 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822328 3.551090 5.273402 5.467323 6.788728 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512444 33 H 9.611151 10.960865 11.502314 10.794608 9.422751 34 H 8.928007 10.205453 10.584653 9.764540 8.423522 35 H 11.150049 12.173067 12.087963 10.959490 9.817800 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875620 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529024 7.244368 43 H 7.790619 9.043862 9.407605 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998872 3.573114 0.000000 35 H 13.293209 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331704 6.968877 10.060724 38 H 4.567524 12.456757 9.351184 8.837677 11.423209 39 H 2.664813 14.566908 11.687105 11.013772 13.134801 40 H 2.667191 13.153022 11.410749 10.281925 11.082050 41 H 4.584259 10.742744 8.974723 7.876870 8.962891 42 H 10.865348 4.577599 3.827571 4.525554 6.132077 43 H 10.783309 5.145953 2.780426 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449412 10.359992 8.868511 43 H 3.377195 6.095173 7.739844 9.860261 9.135320 41 42 43 41 H 0.000000 42 H 6.508988 0.000000 43 H 6.764770 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066426479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714365475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2968 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000607 -0.000000167 -0.000000371 2 9 -0.000001832 0.000001788 0.000000724 3 9 0.000000326 0.000000011 0.000000142 4 8 -0.000001247 0.000000052 -0.000000476 5 1 -0.000001321 0.000000427 -0.000000196 6 7 -0.000002219 -0.000000198 -0.000001064 7 7 -0.000001156 -0.000000337 -0.000000743 8 7 -0.000001222 -0.000000447 -0.000000859 9 7 0.000000651 -0.000000220 0.000000105 10 7 0.000003486 -0.000000530 0.000000997 11 6 -0.000001749 -0.000000184 -0.000000867 12 6 -0.000001943 -0.000000337 -0.000001079 13 6 -0.000000677 -0.000000558 -0.000000742 14 6 -0.000000667 -0.000000054 -0.000000270 15 6 -0.000000700 0.000000480 0.000000087 16 6 -0.000001258 0.000000919 0.000000245 17 6 -0.000001281 0.000001336 0.000000580 18 6 -0.000000766 0.000001351 0.000000797 19 6 -0.000000199 0.000000974 0.000000671 20 6 -0.000000191 0.000000436 0.000000310 21 6 -0.000000048 -0.000000135 -0.000000088 22 6 0.000000047 -0.000000114 -0.000000113 23 6 -0.000000024 -0.000000246 -0.000000218 24 6 0.000000612 -0.000000241 0.000000017 25 6 0.000001226 -0.000000322 0.000000245 26 6 0.000001226 -0.000000416 0.000000172 27 6 0.000001809 -0.000000458 0.000000361 28 6 0.000002396 -0.000000425 0.000000641 29 6 0.000002400 -0.000000342 0.000000707 30 6 0.000001815 -0.000000275 0.000000514 31 6 0.000003008 -0.000000493 0.000000806 32 1 -0.000001848 -0.000000083 -0.000000824 33 1 -0.000002107 -0.000000391 -0.000001183 34 1 -0.000001686 0.000000937 0.000000079 35 1 -0.000000770 0.000001749 0.000001114 36 1 0.000000414 -0.000000141 0.000000053 37 1 -0.000000172 -0.000000268 -0.000000300 38 1 0.000000779 -0.000000434 -0.000000046 39 1 0.000001805 -0.000000533 0.000000296 40 1 0.000002865 -0.000000315 0.000000915 41 1 0.000001818 -0.000000217 0.000000570 42 1 -0.000000237 -0.000000699 -0.000000670 43 1 -0.000000753 -0.000000882 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 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 0.000000010 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= 2.27D-12 DEPred=-3.15D-12 R=-7.21D-01 Trust test=-7.21D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.26347053D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88945 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96295 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06857 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-2.410166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707144 5.031705 6 7 0 4.858085 6.236910 1.509923 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152252 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167224 20 6 0 2.114420 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071493 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737129 9.179103 12.527197 30 6 0 1.103362 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175273 9.935762 1.631997 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985579 38 1 0 1.203468 5.376448 12.014776 39 1 0 0.550255 6.231386 14.212735 40 1 0 0.605502 10.239821 12.682316 41 1 0 1.261050 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808674 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814884 8.398728 7.279534 7.192884 27 C 6.042411 11.987750 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268762 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168031 13.504374 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150683 7.641180 5.187370 5.075189 38 H 4.375172 10.844579 8.778128 7.119590 7.019217 39 H 6.725655 12.838023 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352123 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273129 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440551 4.061913 5.615965 39 H 13.413384 12.575763 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543078 4.840773 3.482956 41 H 10.143380 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055298 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322544 13.186875 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446813 9.881633 8.164341 7.315455 8.345309 39 H 13.589728 12.147459 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731696 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714110 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346640 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757841 12.579560 12.595325 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843013 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079481 10.555296 10.047940 8.986058 39 H 11.037512 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591987 10.414465 9.544378 8.797487 41 H 7.484910 8.279047 8.195789 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705435 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929509 35 H 6.001624 7.057910 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928020 10.205466 10.584659 9.764537 8.423519 35 H 11.150070 12.173088 12.087974 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431402 9.542930 8.529031 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423238 39 H 2.664813 14.566902 11.687093 11.013789 13.134830 40 H 2.667191 13.153030 11.410753 10.281918 11.082040 41 H 4.584259 10.742753 8.974730 7.876859 8.962875 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449392 10.359977 8.868525 43 H 3.377195 6.095169 7.739818 9.860240 9.135332 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764788 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065438076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713377072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2129 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3180 1135. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 3 cycles NFock= 3 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 -0.000000643 -0.000000160 -0.000000207 2 9 -0.000001818 0.000001776 0.000000713 3 9 0.000000400 0.000000087 0.000000208 4 8 -0.000001241 0.000000057 -0.000000456 5 1 -0.000001330 0.000000418 -0.000000205 6 7 -0.000002261 -0.000000167 -0.000001074 7 7 -0.000001113 -0.000000323 -0.000000736 8 7 -0.000001268 -0.000000443 -0.000000850 9 7 0.000000619 -0.000000383 0.000000146 10 7 0.000003505 -0.000000554 0.000000929 11 6 -0.000001757 -0.000000219 -0.000000894 12 6 -0.000001872 -0.000000343 -0.000001065 13 6 -0.000000695 -0.000000564 -0.000000744 14 6 -0.000000701 0.000000005 -0.000000237 15 6 -0.000000590 0.000000195 0.000000221 16 6 -0.000001271 0.000000951 0.000000202 17 6 -0.000001332 0.000001286 0.000000585 18 6 -0.000000919 0.000001009 0.000000654 19 6 -0.000000257 0.000001755 0.000000588 20 6 -0.000000089 0.000000145 0.000000425 21 6 -0.000000084 -0.000000164 -0.000000016 22 6 0.000000039 -0.000000069 -0.000000081 23 6 0.000000004 -0.000000181 -0.000000317 24 6 0.000000653 -0.000000187 -0.000000109 25 6 0.000001233 -0.000000350 0.000000225 26 6 0.000001229 -0.000000386 0.000000084 27 6 0.000001809 -0.000000603 0.000000313 28 6 0.000002421 -0.000000469 0.000000562 29 6 0.000002449 -0.000000259 0.000000597 30 6 0.000001854 -0.000000343 0.000000476 31 6 0.000002923 -0.000000384 0.000001091 32 1 -0.000001851 -0.000000077 -0.000000826 33 1 -0.000002100 -0.000000394 -0.000001184 34 1 -0.000001687 0.000000942 0.000000079 35 1 -0.000000771 0.000001784 0.000001111 36 1 0.000000416 -0.000000171 0.000000045 37 1 -0.000000148 -0.000000193 -0.000000361 38 1 0.000000739 -0.000000401 -0.000000031 39 1 0.000001775 -0.000000534 0.000000319 40 1 0.000002878 -0.000000288 0.000000943 41 1 0.000001836 -0.000000222 0.000000605 42 1 -0.000000227 -0.000000698 -0.000000675 43 1 -0.000000755 -0.000000882 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000072 Search for a local minimum. Step number 210 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -1.09D-11 DEPred=-2.41D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.74996792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 -0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 -0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35489 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00763 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88621 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88945 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06790 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 -0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00001 -0.00001 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19472 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00001 -0.00001 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08362 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13723 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 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0.07224 -0.00000 0.00000 -0.00009 -0.00009 0.07214 D82 -3.06853 -0.00000 0.00000 -0.00009 -0.00009 -3.06863 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.378946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234411 5.337687 7.762976 2 9 0 -0.207809 7.359408 1.446877 3 9 0 3.021723 10.099792 4.842640 4 8 0 2.778021 5.894571 5.090838 5 1 0 1.833387 5.707132 5.031711 6 7 0 4.858093 6.236932 1.509917 7 7 0 4.811932 8.239458 2.552729 8 7 0 4.709563 7.232509 3.448180 9 7 0 1.913371 7.710855 8.767356 10 7 0 -0.152267 9.184182 15.913779 11 6 0 4.902494 7.589938 1.410656 12 6 0 4.726659 6.050777 2.807208 13 6 0 4.458346 7.509271 4.837485 14 6 0 2.967662 7.287507 5.177277 15 6 0 2.070903 8.054725 4.158667 16 6 0 1.280507 7.344761 3.255841 17 6 0 0.549325 8.051901 2.318925 18 6 0 0.526626 9.444712 2.298557 19 6 0 1.345449 10.136864 3.167229 20 6 0 2.114398 9.440410 4.052142 21 6 0 2.615265 7.815126 6.503891 22 6 0 2.246382 7.099554 7.624132 23 6 0 1.783864 5.497919 9.376054 24 6 0 1.659231 6.840550 9.749082 25 6 0 1.273359 7.321749 11.081135 26 6 0 1.071395 6.440551 12.146398 27 6 0 0.704586 6.915503 13.391552 28 6 0 0.535422 8.288956 13.586156 29 6 0 0.737225 9.179113 12.527217 30 6 0 1.103460 8.694042 11.286673 31 6 0 0.155953 8.783334 14.871020 32 1 0 5.010939 8.109769 0.473421 33 1 0 4.644245 5.110485 3.323691 34 1 0 1.264721 6.266205 3.222211 35 1 0 -0.175318 9.935718 1.632014 36 1 0 2.629783 8.888799 6.625501 37 1 0 1.621481 4.624659 9.985582 38 1 0 1.203286 5.376434 12.014730 39 1 0 0.550072 6.231375 14.212686 40 1 0 0.605673 10.239838 12.682355 41 1 0 1.261226 9.371736 10.461079 42 1 0 4.739384 8.538956 5.022759 43 1 0 5.050573 6.842244 5.460669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067171 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783155 4.933496 4.219583 0.000000 5 H 2.785161 4.443819 4.554487 0.964864 0.000000 6 N 6.840548 5.189151 5.422268 4.155346 4.672532 7 N 6.496966 5.214902 3.450998 4.009650 4.629228 8 N 5.322987 5.310543 3.607581 2.866925 3.620322 9 N 2.596877 7.629701 4.726401 4.190858 4.239853 10 N 9.323483 14.581637 11.553470 11.685212 11.595348 11 C 7.248674 5.115629 4.649213 4.575084 5.106507 12 C 5.592802 5.283180 4.841933 3.006087 3.665723 13 C 4.268508 5.769895 2.962214 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516644 3.609681 2.356730 2.456670 2.515911 16 C 5.025191 2.342573 3.624909 2.777195 2.478148 17 C 6.312224 1.346576 4.083595 4.159888 3.808670 18 C 7.045854 2.369229 3.623120 5.046694 4.811160 19 C 6.703972 3.617525 2.370289 4.873354 4.830827 20 C 5.533265 4.063327 1.372192 3.753966 3.869868 21 C 2.805005 5.809545 2.853885 2.389925 2.687431 22 C 1.767369 6.651997 4.164047 2.855206 2.971540 23 C 1.682464 8.384733 6.577338 4.416872 4.349660 24 C 2.556178 8.525354 6.045843 4.883217 4.854746 25 C 3.983755 9.747523 7.049335 6.339125 6.286188 26 C 4.667259 10.814823 8.398732 7.279533 7.192865 27 C 6.042411 11.987693 9.412371 8.616455 8.521813 28 C 6.745812 12.197481 9.268760 9.106743 9.029345 29 C 6.300485 11.268467 8.069654 8.381695 8.332997 30 C 4.996059 10.016099 6.868873 7.002111 6.969862 31 C 8.168033 13.504351 10.512569 10.529585 10.444559 32 H 8.278355 5.361529 5.196850 5.586910 6.053718 33 H 5.056300 5.667673 5.461957 2.687078 3.342789 34 H 4.735081 2.552499 4.517659 2.433096 1.977430 35 H 8.033516 2.583158 4.533885 6.084122 5.785652 36 H 3.749742 6.099928 2.190597 3.367873 3.646562 37 H 2.413311 9.150663 7.641179 5.187367 5.075184 38 H 4.375172 10.844487 8.778138 7.119589 7.019185 39 H 6.725655 12.837940 10.434149 9.396026 9.285044 40 H 7.133313 11.627321 8.204757 9.012856 8.976918 41 H 4.949788 9.352185 5.932645 6.575016 6.575312 42 H 4.902224 6.217152 2.327877 3.293076 4.057600 43 H 3.936379 6.635402 3.887134 2.489850 3.438425 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969584 6.877694 6.028362 0.000000 10 N 15.532586 14.284728 13.521745 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441269 12 C 1.317153 2.205075 1.344480 6.796604 14.331935 13 C 3.584879 2.424522 1.438707 4.686302 12.113932 14 C 4.257578 3.346012 2.454999 3.765557 11.340362 15 C 4.253079 3.182202 2.853657 4.624184 12.016689 16 C 4.132149 3.710231 3.436280 5.559797 12.870886 17 C 4.744901 4.273133 4.387961 6.599940 13.659954 18 C 5.447331 4.458822 4.869542 6.839203 13.634627 19 C 5.504073 3.999283 4.453254 6.129395 12.869549 20 C 4.924738 3.311679 3.460416 5.026432 12.078983 21 C 5.697434 4.540605 3.750053 2.372089 9.903511 22 C 6.704385 5.796599 4.850105 1.338487 8.877918 23 C 8.477802 7.952547 6.834340 2.298776 7.751064 24 C 8.858945 7.980224 7.011385 1.336339 6.839417 25 C 10.277906 9.278869 8.371229 2.431993 5.371733 26 C 11.292266 10.453046 9.461631 3.706820 4.818508 27 C 12.604972 11.666330 10.724318 4.845300 3.498961 28 C 12.989682 11.833323 11.014450 5.045174 2.586923 29 C 12.125135 10.815573 10.099389 4.204243 3.501431 30 C 10.757305 9.499536 8.751116 2.823042 4.819460 31 C 14.391434 13.180071 12.394423 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862473 16.316179 33 H 2.145784 3.226914 2.126675 6.622166 14.075221 34 H 3.980594 4.113957 3.584933 5.766836 13.099555 35 H 6.247491 5.347680 5.870934 7.760525 14.301544 36 H 6.177942 4.665929 4.142964 2.547223 9.700472 37 H 9.214769 8.859631 7.686010 3.330747 7.686283 38 H 11.155679 10.523721 9.440592 4.061918 5.615964 39 H 13.413404 12.575789 11.583533 5.805089 3.479377 40 H 12.606732 11.149146 10.543051 4.840769 3.482956 41 H 10.143360 8.742515 8.102350 2.460186 5.636051 42 H 4.201603 2.489179 2.046214 4.763834 11.956541 43 H 4.001486 3.235007 2.078149 4.640119 11.908893 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973097 3.591001 2.541299 1.558964 0.000000 16 C 4.072298 3.708319 3.553495 2.557672 1.394227 17 C 4.470843 4.657578 4.681671 3.821365 2.387438 18 C 4.834954 5.423817 5.064634 4.347324 2.788703 19 C 4.714334 5.315853 4.402741 3.845868 2.417547 20 C 4.263235 4.456835 3.136901 2.574680 1.390454 21 C 5.587770 4.608295 2.503478 1.470534 2.419465 22 C 6.775153 5.518556 3.581348 2.557864 3.598971 23 C 8.806246 7.219102 5.638883 4.715265 5.817282 24 C 8.978290 7.630365 5.692628 4.776313 5.735541 25 C 10.332508 9.055304 7.011596 6.142261 7.006704 26 C 11.456639 10.036601 8.126119 7.271988 8.210263 27 C 12.712953 11.355755 9.360307 8.528436 9.402702 28 C 12.953871 11.779713 9.619589 8.810672 9.554586 29 C 11.977182 10.962694 8.704430 7.910414 8.548425 30 C 10.638957 9.592484 7.365525 6.540512 7.221713 31 C 14.322544 13.186880 10.991163 10.203522 10.906531 32 H 1.077216 3.125191 4.439709 5.193973 4.714645 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274037 3.493372 3.788610 2.786637 2.173864 35 H 5.597844 6.364214 6.134617 5.427728 3.868801 36 H 5.834969 5.199098 2.905811 2.185326 2.663324 37 H 9.648175 7.950157 6.547648 5.658865 6.776450 38 H 11.446840 9.881668 8.164390 7.315462 8.345282 39 H 13.589748 12.147487 10.237286 9.412692 10.330577 40 H 12.350540 11.491270 9.156476 8.403656 8.920474 41 H 9.916844 9.034364 6.731654 5.930809 6.489260 42 H 3.738252 3.331645 1.083309 2.174626 2.846388 43 H 4.121114 2.787866 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387572 1.379905 0.000000 20 C 2.391906 2.716883 2.365608 1.363599 0.000000 21 C 3.542972 4.673127 4.970191 4.258663 2.983871 22 C 4.480514 5.650858 6.067873 5.468173 4.272720 23 C 6.412581 7.605918 8.200536 7.762829 6.632987 24 C 6.523790 7.609632 7.973380 7.367831 6.278660 25 C 7.825331 8.822340 9.066326 8.399999 7.389372 26 C 8.938866 9.972374 10.310273 9.714078 8.695055 27 C 10.161131 11.131873 11.379065 10.738932 9.776876 28 C 10.400100 11.269734 11.346619 10.612491 9.732237 29 C 9.466701 10.272057 10.234275 9.428500 8.590214 30 C 8.145315 9.007770 9.037835 8.250191 7.342853 31 C 11.757827 12.579541 12.595303 11.841692 11.014326 32 H 4.716272 4.828585 5.022177 4.980113 4.792473 33 H 4.038728 5.140998 6.065576 6.014234 5.067446 34 H 1.079196 2.125190 3.391288 3.871891 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855441 4.843012 3.894461 2.681804 37 H 7.266679 8.465999 9.139036 8.772145 7.657684 38 H 8.977662 10.079407 10.555226 10.047895 8.986036 39 H 11.037464 12.032285 12.339877 11.742555 10.769479 40 H 9.884130 10.592022 10.414496 9.544396 8.797494 41 H 7.484949 8.279097 8.195836 7.334355 6.465840 42 H 4.063487 5.010443 5.097941 4.185104 2.940283 43 H 4.396269 5.620948 6.102285 5.462813 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009233 4.718662 3.011806 2.500535 1.397170 27 C 7.204158 5.972784 4.393019 3.766239 2.413828 28 C 7.396536 6.315679 5.203216 4.252525 2.784811 29 C 6.455072 5.535555 4.957467 3.746600 2.414207 30 C 5.092450 4.154861 3.785316 2.471538 1.397963 31 C 8.774651 7.728027 6.605960 5.680538 4.212845 32 H 6.495586 7.732786 9.823067 9.943981 11.274488 33 H 4.641715 5.310361 6.705444 7.293084 8.742453 34 H 3.872021 4.586397 6.223307 6.563958 7.929498 35 H 6.001620 7.057899 9.137976 8.878763 9.910469 36 H 1.080635 2.084624 4.447380 3.859281 4.914082 37 H 4.825853 3.477362 1.077254 2.228795 2.931845 38 H 6.189528 4.830584 2.704523 2.735815 2.158879 39 H 8.136265 6.858589 5.045118 4.639514 3.393917 40 H 6.934775 6.175672 5.899623 4.611858 3.394842 41 H 4.462711 3.765848 4.056709 2.659370 2.141743 42 H 2.688784 3.879958 6.077349 5.891524 7.085114 43 H 2.822328 3.551094 5.273409 5.467330 6.788734 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447025 3.708543 32 H 12.432405 13.669274 13.856630 12.833633 11.512436 33 H 9.611165 10.960877 11.502317 10.794602 9.422744 34 H 8.927983 10.205432 10.584647 9.764550 8.423535 35 H 11.150012 12.173030 12.087949 10.959500 9.817814 36 H 6.237210 7.306143 7.293619 6.204540 4.908575 37 H 2.875619 4.205864 5.250784 5.290073 4.303610 38 H 1.080314 2.124400 3.376123 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864013 3.386047 2.140236 1.079705 42 H 8.282734 9.431431 9.542933 8.529008 7.244350 43 H 7.790648 9.043886 9.407610 8.602444 7.276756 31 32 33 34 35 31 C 0.000000 32 H 15.209058 0.000000 33 H 12.921896 4.153819 0.000000 34 H 11.969130 4.998873 3.573117 0.000000 35 H 13.293195 5.619047 7.026580 4.250620 0.000000 36 H 8.609271 6.642656 5.407001 4.508190 5.822332 37 H 6.581022 10.682491 7.331706 6.968869 10.060712 38 H 4.567524 12.456772 9.351208 8.837639 11.423153 39 H 2.664814 14.566918 11.687123 11.013740 13.134750 40 H 2.667191 13.153008 11.410736 10.281946 11.082079 41 H 4.584259 10.742729 8.974708 7.876899 8.962931 42 H 10.865349 4.577600 3.827570 4.525555 6.132079 43 H 10.783314 5.145953 2.780425 4.435672 7.179005 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589036 2.203972 0.000000 39 H 8.303763 4.647350 2.447166 0.000000 40 H 6.527465 6.311472 4.945257 4.291012 0.000000 41 H 4.100955 4.784414 4.287147 4.943901 2.473341 42 H 2.672375 7.047882 8.449449 10.360020 8.868482 43 H 3.377194 6.095178 7.739893 9.860298 9.135290 41 42 43 41 H 0.000000 42 H 6.508950 0.000000 43 H 6.764731 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): 0.3355172 0.0584718 0.0557015 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6068245231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5716184232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000083 -0.000047 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2475. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2406 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.79D-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 -0.000000575 -0.000000221 -0.000000535 2 9 -0.000001830 0.000001815 0.000000745 3 9 0.000000147 -0.000000133 -0.000000034 4 8 -0.000001253 -0.000000004 -0.000000488 5 1 -0.000001321 0.000000443 -0.000000188 6 7 -0.000002173 -0.000000212 -0.000001020 7 7 -0.000001196 -0.000000339 -0.000000779 8 7 -0.000001157 -0.000000458 -0.000000796 9 7 0.000000667 -0.000000094 0.000000072 10 7 0.000003471 -0.000000514 0.000001043 11 6 -0.000001752 -0.000000151 -0.000000868 12 6 -0.000002027 -0.000000361 -0.000001139 13 6 -0.000000642 -0.000000547 -0.000000765 14 6 -0.000000620 -0.000000108 -0.000000246 15 6 -0.000000832 0.000000845 -0.000000069 16 6 -0.000001258 0.000000888 0.000000286 17 6 -0.000001289 0.000001340 0.000000532 18 6 -0.000000621 0.000001645 0.000000931 19 6 -0.000000119 0.000000259 0.000000780 20 6 -0.000000155 0.000000762 0.000000315 21 6 -0.000000010 -0.000000110 -0.000000188 22 6 0.000000062 -0.000000110 -0.000000129 23 6 -0.000000057 -0.000000253 -0.000000091 24 6 0.000000574 -0.000000325 0.000000152 25 6 0.000001221 -0.000000309 0.000000260 26 6 0.000001226 -0.000000394 0.000000225 27 6 0.000001817 -0.000000391 0.000000379 28 6 0.000002388 -0.000000394 0.000000656 29 6 0.000002371 -0.000000393 0.000000761 30 6 0.000001779 -0.000000257 0.000000566 31 6 0.000003058 -0.000000553 0.000000641 32 1 -0.000001842 -0.000000086 -0.000000821 33 1 -0.000002110 -0.000000387 -0.000001180 34 1 -0.000001678 0.000000916 0.000000071 35 1 -0.000000767 0.000001736 0.000001113 36 1 0.000000412 -0.000000106 0.000000055 37 1 -0.000000199 -0.000000338 -0.000000249 38 1 0.000000806 -0.000000465 -0.000000047 39 1 0.000001821 -0.000000527 0.000000293 40 1 0.000002853 -0.000000332 0.000000906 41 1 0.000001805 -0.000000203 0.000000543 42 1 -0.000000248 -0.000000691 -0.000000665 43 1 -0.000000747 -0.000000883 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000065 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= 3.64D-11 DEPred=-2.38D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.55760380D-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: 0.42774 0.57226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 -0.00000 0.00000 3.17940 R3 2.54466 -0.00000 -0.00000 0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 -0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 -0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 -0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 0.00000 2.18998 R16 2.03564 -0.00000 -0.00000 0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 -0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 -0.00000 0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 -0.00000 0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 -0.00000 0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 -0.00000 0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 -0.00000 0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 R33 2.64382 0.00000 -0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 -0.00000 0.00000 2.03571 R35 2.77398 0.00000 -0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 -0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R40 2.64079 -0.00000 -0.00000 0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 -0.00000 0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 -0.00000 0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 -0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 A1 1.55299 0.00000 -0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 -0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 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-0.00435 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 -0.00000 0.00000 3.14113 D97 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 -0.00000 0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 -0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.727542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234394 5.337687 7.762973 2 9 0 -0.207801 7.359433 1.446864 3 9 0 3.021736 10.099792 4.842645 4 8 0 2.778005 5.894571 5.090835 5 1 0 1.833369 5.707139 5.031707 6 7 0 4.858088 6.236919 1.509921 7 7 0 4.811940 8.239445 2.552733 8 7 0 4.709561 7.232496 3.448184 9 7 0 1.913367 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902500 7.589925 1.410660 12 6 0 4.726648 6.050765 2.807211 13 6 0 4.458342 7.509260 4.837488 14 6 0 2.967655 7.287505 5.177277 15 6 0 2.070904 8.054732 4.158665 16 6 0 1.280508 7.344774 3.255834 17 6 0 0.549335 8.051920 2.318915 18 6 0 0.526645 9.444731 2.298549 19 6 0 1.345470 10.136876 3.167226 20 6 0 2.114410 9.440416 4.052142 21 6 0 2.615259 7.815126 6.503891 22 6 0 2.246374 7.099554 7.624131 23 6 0 1.783851 5.497919 9.376052 24 6 0 1.659225 6.840550 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071451 6.440555 12.146413 27 6 0 0.704645 6.915506 13.391569 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737171 9.179107 12.527206 30 6 0 1.103404 8.694037 11.286661 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010953 8.109756 0.473426 33 1 0 4.644225 5.110473 3.323693 34 1 0 1.264715 6.266218 3.222203 35 1 0 -0.175291 9.935743 1.632003 36 1 0 2.629783 8.888798 6.625502 37 1 0 1.621460 4.624660 9.985580 38 1 0 1.203390 5.376442 12.014756 39 1 0 0.550177 6.231381 14.212714 40 1 0 0.605576 10.239828 12.682333 41 1 0 1.261126 9.371728 10.461056 42 1 0 4.739386 8.538943 5.022763 43 1 0 5.050563 6.842229 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067178 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933496 4.219583 0.000000 5 H 2.785163 4.443821 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422271 4.155346 4.672533 7 N 6.496965 5.214899 3.451002 4.009650 4.629230 8 N 5.322984 5.310540 3.607583 2.866924 3.620322 9 N 2.596877 7.629709 4.726401 4.190859 4.239853 10 N 9.323482 14.581651 11.553472 11.685212 11.595349 11 C 7.248672 5.115625 4.649217 4.575084 5.106508 12 C 5.592799 5.283176 4.841935 3.006085 3.665723 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516647 3.609682 2.356730 2.456670 2.515913 16 C 5.025197 2.342573 3.624909 2.777195 2.478150 17 C 6.312231 1.346576 4.083595 4.159888 3.808672 18 C 7.045861 2.369229 3.623120 5.046694 4.811161 19 C 6.703976 3.617524 2.370289 4.873354 4.830828 20 C 5.533268 4.063327 1.372192 3.753966 3.869869 21 C 2.805005 5.809547 2.853885 2.389925 2.687431 22 C 1.767370 6.652003 4.164046 2.855207 2.971541 23 C 1.682465 8.384744 6.577338 4.416872 4.349662 24 C 2.556178 8.525365 6.045843 4.883217 4.854748 25 C 3.983754 9.747536 7.049335 6.339125 6.286189 26 C 4.667258 10.814859 8.398730 7.279533 7.192876 27 C 6.042411 11.987726 9.412369 8.616455 8.521822 28 C 6.745811 12.197495 9.268761 9.106743 9.029346 29 C 6.300485 11.268459 8.069658 8.381694 8.332990 30 C 4.996058 10.016088 6.868878 7.002110 6.969853 31 C 8.168032 13.504365 10.512571 10.529585 10.444560 32 H 8.278354 5.361526 5.196854 5.586910 6.053720 33 H 5.056295 5.667669 5.461958 2.687076 3.342788 34 H 4.735086 2.552499 4.517659 2.433095 1.977433 35 H 8.033524 2.583158 4.533885 6.084123 5.785654 36 H 3.749742 6.099929 2.190597 3.367873 3.646561 37 H 2.413312 9.150674 7.641179 5.187369 5.075187 38 H 4.375172 10.844540 8.778132 7.119589 7.019203 39 H 6.725654 12.837988 10.434146 9.396027 9.285058 40 H 7.133312 11.627296 8.204764 9.012855 8.976906 41 H 4.949787 9.352151 5.932653 6.575014 6.575295 42 H 4.902221 6.217150 2.327878 3.293076 4.057600 43 H 3.936374 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853657 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744899 4.273130 4.387959 6.599947 13.659967 18 C 5.447329 4.458820 4.869541 6.839210 13.634640 19 C 5.504072 3.999283 4.453253 6.129400 12.869560 20 C 4.924739 3.311681 3.460417 5.026435 12.078990 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980222 7.011382 1.336339 6.839416 25 C 10.277904 9.278868 8.371226 2.431993 5.371732 26 C 11.292257 10.453036 9.461618 3.706819 4.818507 27 C 12.604964 11.666321 10.724306 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125140 10.815582 10.099397 4.204244 3.501431 30 C 10.757310 9.499546 8.751125 2.823044 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247489 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686279 38 H 11.155663 10.523702 9.440568 4.061915 5.615964 39 H 13.413392 12.575774 11.583515 5.805088 3.479377 40 H 12.606742 11.149163 10.543067 4.840771 3.482956 41 H 10.143372 8.742535 8.102369 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541298 1.558964 0.000000 16 C 4.072296 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714334 5.315852 4.402739 3.845868 2.417546 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557864 3.598974 23 C 8.806244 7.219098 5.638879 4.715265 5.817287 24 C 8.978289 7.630362 5.692625 4.776312 5.735545 25 C 10.332507 9.055300 7.011592 6.142261 7.006708 26 C 11.456630 10.036589 8.126102 7.271986 8.210274 27 C 12.712946 11.355744 9.360292 8.528434 9.402713 28 C 12.953871 11.779711 9.619586 8.810673 9.554591 29 C 11.977189 10.962699 8.704439 7.910416 8.548424 30 C 10.638965 9.592490 7.365536 6.540515 7.221710 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868801 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648174 7.950154 6.547645 5.658866 6.776454 38 H 11.446824 9.881647 8.164361 7.315458 8.345298 39 H 13.589736 12.147470 10.237264 9.412690 10.330592 40 H 12.350553 11.491281 9.156495 8.403660 8.920469 41 H 9.916859 9.034378 6.731678 5.930813 6.489249 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794263 2.387572 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412589 7.605927 8.200545 7.762836 6.632991 24 C 6.523797 7.609642 7.973389 7.367838 6.278664 25 C 7.825339 8.822351 9.066338 8.400007 7.389376 26 C 8.938888 9.972403 10.310302 9.714097 8.695065 27 C 10.161151 11.131900 11.379092 10.738951 9.776886 28 C 10.400108 11.269746 11.346632 10.612500 9.732243 29 C 9.466696 10.272051 10.234271 9.428498 8.590214 30 C 8.145308 9.007761 9.037828 8.250188 7.342852 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716271 4.828583 5.022176 4.980114 4.792476 33 H 4.038725 5.140994 6.065574 6.014233 5.067446 34 H 1.079196 2.125190 3.391288 3.871890 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266687 8.466009 9.139045 8.772151 7.657688 38 H 8.977694 10.079450 10.555266 10.047921 8.986048 39 H 11.037492 12.032323 12.339915 11.742580 10.769491 40 H 9.884116 10.592003 10.414480 9.544386 8.797490 41 H 7.484927 8.279069 8.195811 7.334339 6.465832 42 H 4.063485 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462812 4.165997 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795341 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223314 6.563965 7.929505 35 H 6.001623 7.057906 9.137987 8.878775 9.910483 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704524 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934779 6.175674 5.899621 4.611858 3.394842 41 H 4.462717 3.765850 4.056707 2.659370 2.141743 42 H 2.688784 3.879957 6.077346 5.891520 7.085111 43 H 2.822327 3.551090 5.273402 5.467323 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669269 13.856631 12.833641 11.512443 33 H 9.611151 10.960864 11.502312 10.794606 9.422749 34 H 8.928005 10.205452 10.584655 9.764543 8.423526 35 H 11.150046 12.173064 12.087965 10.959495 9.817806 36 H 6.237207 7.306141 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290068 4.303605 38 H 1.080314 2.124400 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282715 9.431415 9.542931 8.529021 7.244365 43 H 7.790622 9.043864 9.407603 8.602455 7.276770 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293211 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822334 37 H 6.581018 10.682491 7.331702 6.968877 10.060723 38 H 4.567524 12.456759 9.351185 8.837672 11.423202 39 H 2.664813 14.566909 11.687105 11.013769 13.134797 40 H 2.667191 13.153021 11.410746 10.281931 11.082058 41 H 4.584259 10.742743 8.974720 7.876877 8.962900 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589029 2.203977 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527473 6.311466 4.945257 4.291012 0.000000 41 H 4.100965 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449417 10.359995 8.868506 43 H 3.377194 6.095173 7.739850 9.860265 9.135314 41 42 43 41 H 0.000000 42 H 6.508982 0.000000 43 H 6.764763 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066536711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714475709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2339. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2140 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2339. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3317 2654. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000578 -0.000000186 -0.000000470 2 9 -0.000001814 0.000001813 0.000000747 3 9 0.000000306 -0.000000025 0.000000102 4 8 -0.000001219 0.000000057 -0.000000460 5 1 -0.000001352 0.000000420 -0.000000192 6 7 -0.000002242 -0.000000179 -0.000001068 7 7 -0.000001143 -0.000000347 -0.000000748 8 7 -0.000001236 -0.000000430 -0.000000860 9 7 0.000000644 -0.000000072 0.000000060 10 7 0.000003484 -0.000000527 0.000001001 11 6 -0.000001749 -0.000000188 -0.000000867 12 6 -0.000001908 -0.000000344 -0.000001074 13 6 -0.000000706 -0.000000562 -0.000000757 14 6 -0.000000629 -0.000000017 -0.000000369 15 6 -0.000000773 0.000000554 0.000000026 16 6 -0.000001247 0.000000927 0.000000275 17 6 -0.000001255 0.000001434 0.000000584 18 6 -0.000000635 0.000001572 0.000000936 19 6 -0.000000250 0.000000396 0.000000626 20 6 -0.000000269 0.000000641 0.000000244 21 6 -0.000000004 -0.000000097 -0.000000208 22 6 0.000000022 -0.000000184 -0.000000071 23 6 -0.000000036 -0.000000292 -0.000000148 24 6 0.000000594 -0.000000321 0.000000129 25 6 0.000001217 -0.000000294 0.000000259 26 6 0.000001210 -0.000000420 0.000000199 27 6 0.000001794 -0.000000443 0.000000370 28 6 0.000002391 -0.000000417 0.000000657 29 6 0.000002405 -0.000000346 0.000000733 30 6 0.000001825 -0.000000261 0.000000519 31 6 0.000003016 -0.000000506 0.000000773 32 1 -0.000001848 -0.000000086 -0.000000820 33 1 -0.000002105 -0.000000397 -0.000001181 34 1 -0.000001684 0.000000938 0.000000075 35 1 -0.000000748 0.000001715 0.000001147 36 1 0.000000413 -0.000000094 0.000000070 37 1 -0.000000183 -0.000000322 -0.000000266 38 1 0.000000773 -0.000000457 -0.000000051 39 1 0.000001801 -0.000000533 0.000000294 40 1 0.000002869 -0.000000314 0.000000915 41 1 0.000001826 -0.000000206 0.000000558 42 1 -0.000000236 -0.000000700 -0.000000666 43 1 -0.000000739 -0.000000899 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000041 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= -5.46D-12 DEPred=-2.73D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.06117961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 -0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 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2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08272 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 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0.00792 D27 -3.08213 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06790 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 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0.00000 0.00000 0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06620 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08059 -0.00000 0.00000 -0.00001 -0.00001 -3.08060 D80 0.06182 -0.00000 0.00000 -0.00001 -0.00001 0.06182 D81 0.07220 -0.00000 0.00000 -0.00001 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D100 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.156289D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234396 5.337686 7.762974 2 9 0 -0.207803 7.359430 1.446867 3 9 0 3.021735 10.099792 4.842643 4 8 0 2.778007 5.894571 5.090835 5 1 0 1.833372 5.707138 5.031708 6 7 0 4.858089 6.236921 1.509919 7 7 0 4.811939 8.239447 2.552732 8 7 0 4.709561 7.232498 3.448183 9 7 0 1.913368 7.710854 8.767357 10 7 0 -0.152260 9.184180 15.913783 11 6 0 4.902499 7.589928 1.410659 12 6 0 4.726650 6.050767 2.807209 13 6 0 4.458343 7.509261 4.837488 14 6 0 2.967656 7.287505 5.177277 15 6 0 2.070904 8.054731 4.158665 16 6 0 1.280507 7.344772 3.255836 17 6 0 0.549333 8.051918 2.318917 18 6 0 0.526642 9.444729 2.298551 19 6 0 1.345467 10.136873 3.167227 20 6 0 2.114409 9.440415 4.052143 21 6 0 2.615261 7.815125 6.503891 22 6 0 2.246375 7.099553 7.624132 23 6 0 1.783852 5.497918 9.376053 24 6 0 1.659226 6.840549 9.749082 25 6 0 1.273358 7.321748 11.081136 26 6 0 1.071444 6.440554 12.146412 27 6 0 0.704637 6.915506 13.391567 28 6 0 0.535424 8.288954 13.586159 29 6 0 0.737178 9.179108 12.527207 30 6 0 1.103411 8.694038 11.286662 31 6 0 0.155958 8.783332 14.871024 32 1 0 5.010950 8.109759 0.473425 33 1 0 4.644228 5.110475 3.323692 34 1 0 1.264716 6.266216 3.222205 35 1 0 -0.175295 9.935740 1.632006 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621462 4.624660 9.985581 38 1 0 1.203376 5.376441 12.014754 39 1 0 0.550162 6.231381 14.212711 40 1 0 0.605589 10.239830 12.682335 41 1 0 1.261139 9.371728 10.461059 42 1 0 4.739386 8.538944 5.022763 43 1 0 5.050564 6.842231 5.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067177 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785162 4.443822 4.554488 0.964864 0.000000 6 N 6.840547 5.189148 5.422270 4.155346 4.672534 7 N 6.496965 5.214899 3.451000 4.009650 4.629230 8 N 5.322985 5.310541 3.607582 2.866925 3.620323 9 N 2.596877 7.629708 4.726402 4.190859 4.239852 10 N 9.323483 14.581648 11.553472 11.685212 11.595348 11 C 7.248673 5.115626 4.649216 4.575084 5.106509 12 C 5.592800 5.283176 4.841934 3.006086 3.665724 13 C 4.268506 5.769894 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516647 3.609681 2.356730 2.456670 2.515913 16 C 5.025196 2.342573 3.624909 2.777195 2.478150 17 C 6.312230 1.346576 4.083595 4.159888 3.808672 18 C 7.045860 2.369229 3.623120 5.046694 4.811162 19 C 6.703975 3.617523 2.370289 4.873353 4.830827 20 C 5.533268 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652002 4.164048 2.855207 2.971540 23 C 1.682465 8.384743 6.577340 4.416873 4.349662 24 C 2.556178 8.525363 6.045845 4.883217 4.854747 25 C 3.983755 9.747533 7.049337 6.339126 6.286188 26 C 4.667259 10.814854 8.398732 7.279534 7.192874 27 C 6.042412 11.987722 9.412370 8.616456 8.521821 28 C 6.745812 12.197492 9.268762 9.106744 9.029345 29 C 6.300485 11.268459 8.069659 8.381695 8.332990 30 C 4.996058 10.016089 6.868878 7.002111 6.969853 31 C 8.168033 13.504363 10.512572 10.529586 10.444559 32 H 8.278355 5.361526 5.196852 5.586910 6.053721 33 H 5.056297 5.667670 5.461958 2.687077 3.342789 34 H 4.735085 2.552499 4.517659 2.433095 1.977433 35 H 8.033523 2.583158 4.533885 6.084122 5.785654 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150673 7.641181 5.187370 5.075186 38 H 4.375173 10.844534 8.778135 7.119591 7.019201 39 H 6.725655 12.837982 10.434148 9.396028 9.285056 40 H 7.133312 11.627298 8.204764 9.012855 8.976906 41 H 4.949787 9.352154 5.932653 6.575014 6.575296 42 H 4.902222 6.217150 2.327877 3.293076 4.057600 43 H 3.936375 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028361 0.000000 10 N 15.532585 14.284728 13.521744 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331933 13 C 3.584879 2.424522 1.438707 4.686300 12.113931 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182202 2.853658 4.624187 12.016693 16 C 4.132148 3.710230 3.436279 5.559802 12.870892 17 C 4.744899 4.273131 4.387959 6.599946 13.659964 18 C 5.447329 4.458820 4.869541 6.839209 13.634638 19 C 5.504071 3.999282 4.453253 6.129399 12.869557 20 C 4.924739 3.311680 3.460416 5.026435 12.078988 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704385 5.796599 4.850104 1.338487 8.877918 23 C 8.477801 7.952546 6.834338 2.298776 7.751062 24 C 8.858944 7.980223 7.011384 1.336340 6.839417 25 C 10.277906 9.278869 8.371227 2.431994 5.371732 26 C 11.292259 10.453038 9.461621 3.706820 4.818507 27 C 12.604967 11.666323 10.724308 4.845299 3.498961 28 C 12.989682 11.833323 11.014449 5.045174 2.586923 29 C 12.125139 10.815581 10.099397 4.204244 3.501431 30 C 10.757310 9.499545 8.751124 2.823044 4.819460 31 C 14.391433 13.180071 12.394422 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075218 34 H 3.980592 4.113955 3.584930 5.766840 13.099560 35 H 6.247489 5.347677 5.870932 7.760532 14.301557 36 H 6.177943 4.665931 4.142965 2.547223 9.700473 37 H 9.214769 8.859631 7.686010 3.330747 7.686280 38 H 11.155667 10.523706 9.440573 4.061916 5.615964 39 H 13.413395 12.575777 11.583518 5.805088 3.479377 40 H 12.606741 11.149160 10.543065 4.840771 3.482956 41 H 10.143370 8.742532 8.102367 2.460189 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956540 43 H 4.001486 3.235007 2.078149 4.640116 11.908889 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708317 3.553494 2.557672 1.394227 17 C 4.470841 4.657576 4.681670 3.821365 2.387438 18 C 4.834952 5.423815 5.064633 4.347324 2.788703 19 C 4.714333 5.315851 4.402739 3.845867 2.417545 20 C 4.263236 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581347 2.557865 3.598974 23 C 8.806245 7.219100 5.638880 4.715266 5.817287 24 C 8.978290 7.630363 5.692626 4.776313 5.735545 25 C 10.332508 9.055302 7.011593 6.142262 7.006708 26 C 11.456632 10.036592 8.126106 7.271987 8.210273 27 C 12.712948 11.355747 9.360295 8.528435 9.402712 28 C 12.953871 11.779712 9.619587 8.810673 9.554590 29 C 11.977188 10.962699 8.704438 7.910416 8.548424 30 C 10.638964 9.592489 7.365535 6.540515 7.221710 31 C 14.322544 13.186878 10.991161 10.203523 10.906535 32 H 1.077216 3.125191 4.439709 5.193974 4.714646 33 H 3.142306 1.075963 2.842588 3.314534 3.998478 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199098 2.905812 2.185326 2.663325 37 H 9.648176 7.950156 6.547647 5.658867 6.776454 38 H 11.446827 9.881652 8.164366 7.315459 8.345296 39 H 13.589739 12.147474 10.237268 9.412691 10.330590 40 H 12.350551 11.491280 9.156493 8.403659 8.920469 41 H 9.916857 9.034376 6.731675 5.930813 6.489250 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480518 5.650863 6.067878 5.468176 4.272722 23 C 6.412588 7.605927 8.200544 7.762835 6.632991 24 C 6.523796 7.609641 7.973388 7.367837 6.278664 25 C 7.825338 8.822349 9.066336 8.400006 7.389376 26 C 8.938885 9.972399 10.310298 9.714094 8.695064 27 C 10.161149 11.131897 11.379089 10.738948 9.776884 28 C 10.400106 11.269744 11.346629 10.612499 9.732242 29 C 9.466696 10.272051 10.234271 9.428498 8.590214 30 C 8.145309 9.007762 9.037829 8.250188 7.342851 31 C 11.757834 12.579550 12.595314 11.841700 11.014331 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038726 5.140995 6.065574 6.014232 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266686 8.466008 9.139044 8.772150 7.657688 38 H 8.977690 10.079444 10.555261 10.047917 8.986047 39 H 11.037489 12.032318 12.339910 11.742576 10.769490 40 H 9.884117 10.592005 10.414481 9.544387 8.797490 41 H 7.484929 8.279072 8.195813 7.334340 6.465833 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620948 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009231 4.718661 3.011807 2.500535 1.397170 27 C 7.204157 5.972783 4.393019 3.766239 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455075 5.535556 4.957465 3.746600 2.414207 30 C 5.092453 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605959 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310359 6.705441 7.293081 8.742451 34 H 3.872022 4.586400 6.223313 6.563964 7.929504 35 H 6.001623 7.057905 9.137986 8.878773 9.910480 36 H 1.080635 2.084624 4.447380 3.859282 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189524 4.830582 2.704524 2.735814 2.158879 39 H 8.136263 6.858588 5.045118 4.639514 3.393917 40 H 6.934779 6.175674 5.899622 4.611858 3.394842 41 H 4.462716 3.765850 4.056707 2.659370 2.141743 42 H 2.688784 3.879957 6.077347 5.891522 7.085112 43 H 2.822328 3.551091 5.273404 5.467325 6.788729 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432400 13.669270 13.856631 12.833640 11.512442 33 H 9.611154 10.960868 11.502314 10.794606 9.422749 34 H 8.928002 10.205449 10.584653 9.764543 8.423527 35 H 11.150041 12.173059 12.087961 10.959494 9.817805 36 H 6.237208 7.306141 7.293620 6.204544 4.908580 37 H 2.875619 4.205864 5.250781 5.290069 4.303606 38 H 1.080314 2.124400 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282718 9.431417 9.542932 8.529019 7.244363 43 H 7.790627 9.043868 9.407605 8.602454 7.276769 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921893 4.153819 0.000000 34 H 11.969135 4.998871 3.573114 0.000000 35 H 13.293208 5.619045 7.026578 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581019 10.682492 7.331704 6.968876 10.060722 38 H 4.567524 12.456762 9.351190 8.837668 11.423196 39 H 2.664813 14.566911 11.687110 11.013765 13.134790 40 H 2.667191 13.153019 11.410745 10.281932 11.082059 41 H 4.584259 10.742740 8.974719 7.876879 8.962903 42 H 10.865348 4.577599 3.827571 4.525553 6.132077 43 H 10.783310 5.145953 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589030 2.203977 0.000000 39 H 8.303759 4.647350 2.447167 0.000000 40 H 6.527471 6.311468 4.945257 4.291012 0.000000 41 H 4.100964 4.784409 4.287147 4.943902 2.473341 42 H 2.672376 7.047881 8.449422 10.359999 8.868503 43 H 3.377194 6.095175 7.739857 9.860270 9.135311 41 42 43 41 H 0.000000 42 H 6.508978 0.000000 43 H 6.764759 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): 0.3355175 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066169010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714108015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2578 1763. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 2 cycles NFock= 2 Conv=0.79D-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 -0.000000626 -0.000000150 -0.000000297 2 9 -0.000001838 0.000001767 0.000000710 3 9 0.000000410 0.000000068 0.000000230 4 8 -0.000001212 0.000000077 -0.000000469 5 1 -0.000001352 0.000000422 -0.000000202 6 7 -0.000002243 -0.000000166 -0.000001081 7 7 -0.000001125 -0.000000305 -0.000000742 8 7 -0.000001261 -0.000000429 -0.000000862 9 7 0.000000618 -0.000000216 0.000000210 10 7 0.000003511 -0.000000561 0.000000923 11 6 -0.000001746 -0.000000240 -0.000000863 12 6 -0.000001905 -0.000000349 -0.000001091 13 6 -0.000000706 -0.000000573 -0.000000731 14 6 -0.000000661 -0.000000069 -0.000000333 15 6 -0.000000612 0.000000387 0.000000191 16 6 -0.000001284 0.000000861 0.000000207 17 6 -0.000001288 0.000001447 0.000000578 18 6 -0.000000739 0.000001353 0.000000828 19 6 -0.000000260 0.000000969 0.000000606 20 6 -0.000000278 0.000000450 0.000000216 21 6 -0.000000041 -0.000000118 -0.000000084 22 6 0.000000037 -0.000000205 -0.000000107 23 6 -0.000000017 -0.000000203 -0.000000262 24 6 0.000000624 -0.000000271 -0.000000004 25 6 0.000001230 -0.000000330 0.000000237 26 6 0.000001264 -0.000000390 0.000000080 27 6 0.000001856 -0.000000648 0.000000319 28 6 0.000002433 -0.000000492 0.000000520 29 6 0.000002413 -0.000000222 0.000000546 30 6 0.000001822 -0.000000353 0.000000451 31 6 0.000002889 -0.000000339 0.000001196 32 1 -0.000001849 -0.000000083 -0.000000817 33 1 -0.000002112 -0.000000402 -0.000001176 34 1 -0.000001690 0.000000927 0.000000083 35 1 -0.000000758 0.000001733 0.000001121 36 1 0.000000411 -0.000000111 0.000000060 37 1 -0.000000162 -0.000000226 -0.000000333 38 1 0.000000782 -0.000000407 -0.000000028 39 1 0.000001810 -0.000000534 0.000000344 40 1 0.000002838 -0.000000277 0.000000942 41 1 0.000001797 -0.000000217 0.000000588 42 1 -0.000000232 -0.000000686 -0.000000667 43 1 -0.000000752 -0.000000891 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000046 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.29217911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 -0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 -0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A64 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00001 0.00001 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93952 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24213 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00001 -0.00001 -2.20512 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00001 -0.00001 -3.10886 D73 -3.06620 0.00000 0.00000 -0.00000 -0.00000 -3.06620 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01689 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 -0.00000 0.00000 0.00001 0.00001 -3.13004 D78 0.00093 0.00000 0.00000 0.00001 0.00001 0.00093 D79 -3.08060 0.00000 0.00000 0.00010 0.00010 -3.08049 D80 0.06182 0.00000 0.00000 0.00010 0.00010 0.06191 D81 0.07219 0.00000 0.00000 0.00010 0.00010 0.07230 D82 -3.06858 0.00000 0.00000 0.00010 0.00010 -3.06848 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00001 0.00001 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.836214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234361 5.337686 7.762968 2 9 0 -0.207781 7.359480 1.446834 3 9 0 3.021754 10.099791 4.842654 4 8 0 2.777971 5.894572 5.090830 5 1 0 1.833334 5.707153 5.031698 6 7 0 4.858083 6.236895 1.509930 7 7 0 4.811957 8.239421 2.552744 8 7 0 4.709555 7.232473 3.448193 9 7 0 1.913356 7.710856 8.767357 10 7 0 -0.152236 9.184170 15.913796 11 6 0 4.902517 7.589900 1.410671 12 6 0 4.726629 6.050742 2.807219 13 6 0 4.458331 7.509240 4.837496 14 6 0 2.967639 7.287504 5.177275 15 6 0 2.070906 8.054744 4.158659 16 6 0 1.280510 7.344798 3.255818 17 6 0 0.549354 8.051956 2.318895 18 6 0 0.526681 9.444767 2.298531 19 6 0 1.345505 10.136898 3.167219 20 6 0 2.114429 9.440428 4.052141 21 6 0 2.615245 7.815125 6.503889 22 6 0 2.246354 7.099554 7.624129 23 6 0 1.783826 5.497920 9.376049 24 6 0 1.659214 6.840551 9.749082 25 6 0 1.273354 7.321748 11.081139 26 6 0 1.071555 6.440561 12.146442 27 6 0 0.704755 6.915510 13.391599 28 6 0 0.535434 8.288949 13.586166 29 6 0 0.737073 9.179096 12.527187 30 6 0 1.103301 8.694028 11.286639 31 6 0 0.155975 8.783325 14.871035 32 1 0 5.010985 8.109730 0.473439 33 1 0 4.644188 5.110451 3.323700 34 1 0 1.264706 6.266242 3.222184 35 1 0 -0.175242 9.935789 1.631979 36 1 0 2.629777 8.888797 6.625503 37 1 0 1.621423 4.624663 9.985576 38 1 0 1.203581 5.376456 12.014804 39 1 0 0.550372 6.231391 14.212766 40 1 0 0.605399 10.239810 12.682296 41 1 0 1.260941 9.371713 10.461014 42 1 0 4.739386 8.538919 5.022772 43 1 0 5.050540 6.842202 5.460685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067195 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785169 4.443825 4.554487 0.964864 0.000000 6 N 6.840539 5.189139 5.422280 4.155345 4.672535 7 N 6.496961 5.214893 3.451014 4.009650 4.629232 8 N 5.322977 5.310533 3.607591 2.866923 3.620323 9 N 2.596878 7.629728 4.726399 4.190859 4.239856 10 N 9.323481 14.581686 11.553474 11.685212 11.595353 11 C 7.248669 5.115618 4.649229 4.575084 5.106511 12 C 5.592790 5.283167 4.841942 3.006083 3.665722 13 C 4.268498 5.769889 2.962218 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516654 3.609681 2.356731 2.456670 2.515914 16 C 5.025209 2.342573 3.624909 2.777195 2.478153 17 C 6.312245 1.346576 4.083596 4.159888 3.808675 18 C 7.045874 2.369229 3.623121 5.046694 4.811164 19 C 6.703985 3.617523 2.370289 4.873353 4.830829 20 C 5.533273 4.063327 1.372192 3.753966 3.869870 21 C 2.805005 5.809552 2.853884 2.389925 2.687430 22 C 1.767370 6.652016 4.164045 2.855206 2.971543 23 C 1.682465 8.384769 6.577337 4.416873 4.349669 24 C 2.556177 8.525390 6.045841 4.883217 4.854752 25 C 3.983753 9.747564 7.049334 6.339125 6.286194 26 C 4.667257 10.814930 8.398723 7.279534 7.192897 27 C 6.042410 11.987796 9.412364 8.616456 8.521841 28 C 6.745810 12.197527 9.268762 9.106743 9.029349 29 C 6.300483 11.268450 8.069665 8.381693 8.332979 30 C 4.996057 10.016073 6.868884 7.002109 6.969839 31 C 8.168031 13.504400 10.512573 10.529585 10.444564 32 H 8.278352 5.361520 5.196867 5.586911 6.053724 33 H 5.056283 5.667660 5.461962 2.687072 3.342785 34 H 4.735099 2.552500 4.517659 2.433094 1.977437 35 H 8.033539 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099931 2.190594 3.367872 3.646559 37 H 2.413313 9.150700 7.641178 5.187371 5.075194 38 H 4.375170 10.844644 8.778119 7.119590 7.019239 39 H 6.725654 12.838083 10.434138 9.396029 9.285086 40 H 7.133311 11.627259 8.204776 9.012853 8.976884 41 H 4.949785 9.352094 5.932666 6.575011 6.575265 42 H 4.902215 6.217144 2.327880 3.293076 4.057600 43 H 3.936361 6.635399 3.887135 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969581 6.877695 6.028357 0.000000 10 N 15.532582 14.284729 13.521738 7.583464 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796597 14.331925 13 C 3.584879 2.424522 1.438707 4.686294 12.113924 14 C 4.257579 3.346015 2.455000 3.765558 11.340364 15 C 4.253081 3.182205 2.853657 4.624195 12.016706 16 C 4.132143 3.710227 3.436273 5.559816 12.870915 17 C 4.744894 4.273127 4.387954 6.599964 13.659996 18 C 5.447328 4.458819 4.869538 6.839226 13.634672 19 C 5.504075 3.999286 4.453253 6.129412 12.869583 20 C 4.924744 3.311687 3.460419 5.026441 12.079003 21 C 5.697435 4.540608 3.750053 2.372089 9.903514 22 C 6.704382 5.796599 4.850100 1.338487 8.877919 23 C 8.477793 7.952540 6.834328 2.298776 7.751059 24 C 8.858938 7.980219 7.011375 1.336339 6.839416 25 C 10.277900 9.278866 8.371219 2.431994 5.371732 26 C 11.292238 10.453016 9.461590 3.706817 4.818508 27 C 12.604948 11.666303 10.724282 4.845298 3.498961 28 C 12.989677 11.833322 11.014442 5.045175 2.586923 29 C 12.125148 10.815599 10.099410 4.204247 3.501431 30 C 10.757320 9.499564 8.751140 2.823048 4.819461 31 C 14.391429 13.180072 12.394416 6.441542 1.158889 32 H 2.145974 2.092831 3.116024 8.862476 16.316186 33 H 2.145784 3.226914 2.126676 6.622156 14.075205 34 H 3.980583 4.113949 3.584922 5.766853 13.099582 35 H 6.247485 5.347675 5.870927 7.760553 14.301600 36 H 6.177946 4.665937 4.142968 2.547222 9.700476 37 H 9.214762 8.859626 7.686001 3.330746 7.686272 38 H 11.155631 10.523665 9.440523 4.061910 5.615966 39 H 13.413368 12.575746 11.583479 5.805085 3.479378 40 H 12.606760 11.149193 10.543094 4.840775 3.482956 41 H 10.143393 8.742570 8.102404 2.460196 5.636052 42 H 4.201603 2.489178 2.046214 4.763827 11.956535 43 H 4.001487 3.235006 2.078150 4.640104 11.908872 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973101 3.591000 2.541298 1.558964 0.000000 16 C 4.072294 3.708310 3.553490 2.557672 1.394227 17 C 4.470838 4.657569 4.681666 3.821365 2.387438 18 C 4.834952 5.423812 5.064630 4.347324 2.788703 19 C 4.714339 5.315851 4.402738 3.845867 2.417545 20 C 4.263244 4.456837 3.136901 2.574680 1.390453 21 C 5.587773 4.608293 2.503477 1.470534 2.419469 22 C 6.775153 5.518550 3.581342 2.557865 3.598980 23 C 8.806240 7.219088 5.638870 4.715265 5.817296 24 C 8.978286 7.630353 5.692616 4.776312 5.735555 25 C 10.332505 9.055292 7.011584 6.142262 7.006718 26 C 11.456614 10.036563 8.126070 7.271982 8.210296 27 C 12.712932 11.355721 9.360263 8.528432 9.402735 28 C 12.953871 11.779703 9.619579 8.810673 9.554603 29 C 11.977203 10.962707 8.704455 7.910420 8.548424 30 C 10.638979 9.592499 7.365555 6.540519 7.221707 31 C 14.322545 13.186870 10.991154 10.203524 10.906548 32 H 1.077216 3.125191 4.439709 5.193977 4.714651 33 H 3.142306 1.075963 2.842589 3.314531 3.998475 34 H 4.274028 3.493358 3.788604 2.786636 2.173863 35 H 5.597839 6.364206 6.134613 5.427729 3.868801 36 H 5.834976 5.199100 2.905814 2.185327 2.663325 37 H 9.648171 7.950146 6.547638 5.658867 6.776464 38 H 11.446793 9.881606 8.164307 7.315449 8.345328 39 H 13.589714 12.147438 10.237222 9.412685 10.330620 40 H 12.350577 11.491300 9.156527 8.403667 8.920460 41 H 9.916886 9.034402 6.731721 5.930821 6.489232 42 H 3.738251 3.331646 1.083309 2.174626 2.846384 43 H 4.121113 2.787868 1.088125 2.148742 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794262 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542978 4.673134 4.970198 4.258667 2.983873 22 C 4.480529 5.650876 6.067890 5.468185 4.272727 23 C 6.412606 7.605949 8.200565 7.762849 6.632999 24 C 6.523814 7.609663 7.973410 7.367852 6.278672 25 C 7.825357 8.822375 9.066362 8.400024 7.389386 26 C 8.938931 9.972460 10.310357 9.714134 8.695084 27 C 10.161193 11.131956 11.379148 10.738988 9.776905 28 C 10.400127 11.269773 11.346660 10.612521 9.732254 29 C 9.466691 10.272045 10.234268 9.428498 8.590216 30 C 8.145299 9.007750 9.037819 8.250183 7.342850 31 C 11.757856 12.579582 12.595347 11.841725 11.014345 32 H 4.716270 4.828581 5.022177 4.980121 4.792484 33 H 4.038718 5.140987 6.065569 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871890 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944519 4.855444 4.843015 3.894463 2.681804 37 H 7.266704 8.466030 9.139065 8.772164 7.657696 38 H 8.977756 10.079532 10.555344 10.047970 8.986073 39 H 11.037548 12.032399 12.339989 11.742629 10.769516 40 H 9.884095 10.591975 10.414454 9.544372 8.797486 41 H 7.484892 8.279023 8.195767 7.334311 6.465819 42 H 4.063481 5.010435 5.097934 4.185098 2.940280 43 H 4.396267 5.620945 6.102283 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548384 1.467929 0.000000 26 C 6.009226 4.718658 3.011806 2.500534 1.397170 27 C 7.204153 5.972781 4.393017 3.766238 2.413827 28 C 7.396538 6.315679 5.203212 4.252524 2.784810 29 C 6.455080 5.535558 4.957461 3.746600 2.414207 30 C 5.092459 4.154864 3.785311 2.471538 1.397963 31 C 8.774653 7.728028 6.605956 5.680537 4.212844 32 H 6.495591 7.732788 9.823064 9.943980 11.274489 33 H 4.641710 5.310351 6.705425 7.293068 8.742437 34 H 3.872026 4.586410 6.223332 6.563982 7.929523 35 H 6.001628 7.057919 9.138011 8.878800 9.910512 36 H 1.080635 2.084624 4.447379 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228793 2.931839 38 H 6.189513 4.830576 2.704526 2.735812 2.158879 39 H 8.136257 6.858585 5.045118 4.639513 3.393916 40 H 6.934788 6.175678 5.899617 4.611858 3.394842 41 H 4.462728 3.765855 4.056702 2.659370 2.141743 42 H 2.688784 3.879953 6.077338 5.891512 7.085103 43 H 2.822325 3.551081 5.273385 5.467306 6.788711 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397448 0.000000 29 C 2.785035 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445122 1.428035 2.447025 3.708543 32 H 12.432386 13.669259 13.856634 12.833656 11.512458 33 H 9.611122 10.960838 11.502301 10.794609 9.422754 34 H 8.928049 10.205493 10.584673 9.764537 8.423516 35 H 11.150114 12.173132 12.088000 10.959492 9.817795 36 H 6.237201 7.306136 7.293622 6.204553 4.908590 37 H 2.875619 4.205860 5.250773 5.290059 4.303597 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400735 3.864263 40 H 3.865066 3.400581 2.151217 1.080051 2.141310 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282678 9.431382 9.542925 8.529043 7.244391 43 H 7.790570 9.043817 9.407588 8.602472 7.276792 31 32 33 34 35 31 C 0.000000 32 H 15.209064 0.000000 33 H 12.921880 4.153819 0.000000 34 H 11.969156 4.998866 3.573102 0.000000 35 H 13.293249 5.619044 7.026572 4.250620 0.000000 36 H 8.609275 6.642664 5.407000 4.508191 5.822337 37 H 6.581012 10.682490 7.331690 6.968895 10.060748 38 H 4.567525 12.456734 9.351140 8.837738 11.423297 39 H 2.664814 14.566892 11.687069 11.013826 13.134887 40 H 2.667191 13.153046 11.410760 10.281908 11.082027 41 H 4.584259 10.742769 8.974740 7.876841 8.962849 42 H 10.865342 4.577598 3.827572 4.525547 6.132070 43 H 10.783293 5.145952 2.780430 4.435669 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521748 0.000000 38 H 6.589016 2.203985 0.000000 39 H 8.303751 4.647350 2.447168 0.000000 40 H 6.527487 6.311456 4.945258 4.291012 0.000000 41 H 4.100983 4.784399 4.287147 4.943902 2.473342 42 H 2.672379 7.047873 8.449354 10.359947 8.868550 43 H 3.377194 6.095159 7.739766 9.860199 9.135353 41 42 43 41 H 0.000000 42 H 6.509040 0.000000 43 H 6.764819 1.779729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355183 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6062261700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5710200717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000094 0.000054 -0.000030 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2884 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2857 1721. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 6 cycles NFock= 6 Conv=0.19D-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 -0.000000572 -0.000000120 -0.000000459 2 9 -0.000001841 0.000001769 0.000000677 3 9 0.000000213 -0.000000105 0.000000014 4 8 -0.000001258 0.000000040 -0.000000436 5 1 -0.000001298 0.000000435 -0.000000183 6 7 -0.000002320 -0.000000181 -0.000001083 7 7 -0.000001080 -0.000000316 -0.000000736 8 7 -0.000001284 -0.000000426 -0.000000921 9 7 0.000000635 -0.000000120 0.000000000 10 7 0.000003465 -0.000000498 0.000001073 11 6 -0.000001761 -0.000000172 -0.000000880 12 6 -0.000001793 -0.000000380 -0.000000992 13 6 -0.000000722 -0.000000553 -0.000000728 14 6 -0.000000714 -0.000000031 -0.000000313 15 6 -0.000000710 0.000000601 0.000000092 16 6 -0.000001241 0.000000964 0.000000266 17 6 -0.000001292 0.000001292 0.000000636 18 6 -0.000000744 0.000001416 0.000000807 19 6 -0.000000096 0.000000777 0.000000788 20 6 -0.000000146 0.000000542 0.000000352 21 6 -0.000000036 -0.000000033 -0.000000121 22 6 0.000000043 -0.000000193 -0.000000170 23 6 -0.000000028 -0.000000272 -0.000000180 24 6 0.000000607 -0.000000285 0.000000147 25 6 0.000001225 -0.000000293 0.000000246 26 6 0.000001190 -0.000000390 0.000000243 27 6 0.000001759 -0.000000238 0.000000404 28 6 0.000002373 -0.000000380 0.000000713 29 6 0.000002383 -0.000000476 0.000000902 30 6 0.000001820 -0.000000239 0.000000591 31 6 0.000003121 -0.000000652 0.000000413 32 1 -0.000001850 -0.000000074 -0.000000833 33 1 -0.000002091 -0.000000380 -0.000001195 34 1 -0.000001696 0.000000921 0.000000063 35 1 -0.000000812 0.000001752 0.000001097 36 1 0.000000416 -0.000000175 0.000000064 37 1 -0.000000168 -0.000000347 -0.000000260 38 1 0.000000752 -0.000000478 -0.000000061 39 1 0.000001805 -0.000000526 0.000000254 40 1 0.000002883 -0.000000361 0.000000891 41 1 0.000001837 -0.000000204 0.000000548 42 1 -0.000000226 -0.000000713 -0.000000682 43 1 -0.000000748 -0.000000897 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000048 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= -1.41D-11 DEPred=-2.84D-11 R= 4.97D-01 Trust test= 4.97D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.08892102D-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: 0.59938 0.40062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 -0.00000 -0.00000 -0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 -0.00000 0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 -0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 -0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 -0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 -0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 -0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 -0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 -0.00000 0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 0.00000 2.03328 R18 2.91948 0.00000 -0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 -0.00000 0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 0.00000 2.94601 R22 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 -0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 -0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 0.00000 2.64177 R38 2.61202 -0.00000 -0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 -0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 -0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 -0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 -0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 -0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 -0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 -0.00000 0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 -0.00000 0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 -0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 -0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 -0.00000 0.00000 -0.00000 1.92146 A21 1.83215 0.00000 -0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 -0.00000 0.00000 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0.00000 -3.11973 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20512 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09513 -0.00000 -0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 -0.00000 0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 -0.00000 -0.00000 -0.00000 -1.96294 D48 1.19473 -0.00000 -0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 -0.00000 -0.00000 -0.00000 2.22630 D50 -0.89921 -0.00000 -0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 -0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00850 -0.00000 -0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 0.00000 -0.02903 D54 3.04608 -0.00000 -0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 -0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 -0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 -0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09437 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 -0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 -0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 -0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 -0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D73 -3.06620 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01689 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 -0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 0.00000 3.13486 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D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 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=-1.097968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234376 5.337686 7.762970 2 9 0 -0.207792 7.359460 1.446849 3 9 0 3.021748 10.099791 4.842649 4 8 0 2.777986 5.894571 5.090832 5 1 0 1.833349 5.707147 5.031702 6 7 0 4.858085 6.236906 1.509925 7 7 0 4.811950 8.239432 2.552739 8 7 0 4.709558 7.232483 3.448188 9 7 0 1.913361 7.710855 8.767357 10 7 0 -0.152247 9.184174 15.913790 11 6 0 4.902509 7.589912 1.410666 12 6 0 4.726638 6.050752 2.807214 13 6 0 4.458336 7.509248 4.837492 14 6 0 2.967647 7.287504 5.177276 15 6 0 2.070906 8.054739 4.158662 16 6 0 1.280508 7.344788 3.255826 17 6 0 0.549345 8.051941 2.318905 18 6 0 0.526666 9.444752 2.298541 19 6 0 1.345491 10.136888 3.167222 20 6 0 2.114422 9.440423 4.052142 21 6 0 2.615252 7.815125 6.503890 22 6 0 2.246363 7.099553 7.624130 23 6 0 1.783838 5.497919 9.376051 24 6 0 1.659219 6.840550 9.749082 25 6 0 1.273355 7.321748 11.081138 26 6 0 1.071511 6.440559 12.146430 27 6 0 0.704708 6.915509 13.391586 28 6 0 0.535429 8.288951 13.586163 29 6 0 0.737114 9.179101 12.527194 30 6 0 1.103344 8.694032 11.286648 31 6 0 0.155967 8.783328 14.871030 32 1 0 5.010970 8.109743 0.473433 33 1 0 4.644204 5.110460 3.323696 34 1 0 1.264709 6.266232 3.222194 35 1 0 -0.175264 9.935770 1.631992 36 1 0 2.629781 8.888797 6.625503 37 1 0 1.621440 4.624661 9.985578 38 1 0 1.203500 5.376450 12.014784 39 1 0 0.550288 6.231387 14.212744 40 1 0 0.605473 10.239818 12.682311 41 1 0 1.261019 9.371719 10.461031 42 1 0 4.739387 8.538928 5.022768 43 1 0 5.050550 6.842212 5.460679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067187 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785166 4.443824 4.554487 0.964864 0.000000 6 N 6.840542 5.189143 5.422274 4.155346 4.672535 7 N 6.496963 5.214897 3.451007 4.009650 4.629232 8 N 5.322981 5.310537 3.607586 2.866924 3.620323 9 N 2.596878 7.629718 4.726401 4.190859 4.239854 10 N 9.323481 14.581668 11.553474 11.685212 11.595350 11 C 7.248671 5.115622 4.649222 4.575085 5.106510 12 C 5.592795 5.283171 4.841937 3.006085 3.665723 13 C 4.268501 5.769891 2.962216 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356730 2.456670 2.515914 16 C 5.025203 2.342573 3.624909 2.777195 2.478152 17 C 6.312239 1.346576 4.083596 4.159888 3.808674 18 C 7.045868 2.369229 3.623121 5.046694 4.811163 19 C 6.703981 3.617523 2.370289 4.873353 4.830828 20 C 5.533271 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809550 2.853885 2.389925 2.687430 22 C 1.767370 6.652009 4.164047 2.855206 2.971541 23 C 1.682465 8.384758 6.577338 4.416873 4.349666 24 C 2.556178 8.525378 6.045843 4.883217 4.854750 25 C 3.983754 9.747550 7.049336 6.339125 6.286191 26 C 4.667258 10.814898 8.398727 7.279534 7.192888 27 C 6.042411 11.987764 9.412367 8.616456 8.521832 28 C 6.745810 12.197511 9.268762 9.106743 9.029347 29 C 6.300484 11.268451 8.069663 8.381693 8.332983 30 C 4.996057 10.016076 6.868883 7.002109 6.969844 31 C 8.168031 13.504382 10.512573 10.529585 10.444561 32 H 8.278353 5.361524 5.196859 5.586911 6.053723 33 H 5.056289 5.667664 5.461960 2.687075 3.342787 34 H 4.735093 2.552499 4.517659 2.433095 1.977435 35 H 8.033532 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190596 3.367873 3.646560 37 H 2.413313 9.150688 7.641179 5.187370 5.075191 38 H 4.375172 10.844598 8.778126 7.119590 7.019223 39 H 6.725654 12.838041 10.434142 9.396029 9.285074 40 H 7.133311 11.627272 8.204772 9.012854 8.976892 41 H 4.949785 9.352116 5.932661 6.575012 6.575277 42 H 4.902218 6.217147 2.327878 3.293076 4.057600 43 H 3.936367 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877695 6.028359 0.000000 10 N 15.532583 14.284729 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205075 1.344480 6.796600 14.331929 13 C 3.584879 2.424522 1.438707 4.686297 12.113927 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253080 3.182204 2.853657 4.624191 12.016700 16 C 4.132145 3.710229 3.436276 5.559809 12.870904 17 C 4.744896 4.273129 4.387957 6.599955 13.659981 18 C 5.447328 4.458820 4.869539 6.839218 13.634656 19 C 5.504072 3.999284 4.453252 6.129406 12.869571 20 C 4.924741 3.311683 3.460417 5.026438 12.078996 21 C 5.697434 4.540607 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877919 23 C 8.477796 7.952543 6.834333 2.298776 7.751060 24 C 8.858941 7.980221 7.011379 1.336339 6.839416 25 C 10.277902 9.278867 8.371223 2.431994 5.371732 26 C 11.292247 10.453025 9.461603 3.706818 4.818507 27 C 12.604956 11.666311 10.724293 4.845298 3.498961 28 C 12.989679 11.833322 11.014445 5.045174 2.586923 29 C 12.125145 10.815592 10.099405 4.204246 3.501431 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391431 13.180071 12.394418 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126676 6.622160 14.075211 34 H 3.980587 4.113953 3.584927 5.766846 13.099571 35 H 6.247487 5.347676 5.870929 7.760543 14.301580 36 H 6.177944 4.665934 4.142967 2.547222 9.700475 37 H 9.214765 8.859628 7.686005 3.330747 7.686275 38 H 11.155646 10.523681 9.440543 4.061912 5.615965 39 H 13.413379 12.575759 11.583495 5.805087 3.479377 40 H 12.606752 11.149180 10.543082 4.840773 3.482956 41 H 10.143384 8.742555 8.102389 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763829 11.956537 43 H 4.001487 3.235006 2.078150 4.640109 11.908880 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708313 3.553492 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834952 5.423813 5.064631 4.347324 2.788703 19 C 4.714335 5.315850 4.402738 3.845867 2.417545 20 C 4.263240 4.456835 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419468 22 C 6.775153 5.518553 3.581344 2.557865 3.598977 23 C 8.806242 7.219093 5.638874 4.715266 5.817292 24 C 8.978288 7.630358 5.692620 4.776312 5.735550 25 C 10.332506 9.055297 7.011588 6.142262 7.006713 26 C 11.456622 10.036575 8.126084 7.271984 8.210286 27 C 12.712938 11.355732 9.360276 8.528433 9.402725 28 C 12.953871 11.779707 9.619583 8.810673 9.554597 29 C 11.977197 10.962704 8.704449 7.910418 8.548423 30 C 10.638973 9.592496 7.365547 6.540517 7.221707 31 C 14.322545 13.186874 10.991157 10.203523 10.906542 32 H 1.077216 3.125191 4.439709 5.193976 4.714649 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274032 3.493364 3.788606 2.786636 2.173864 35 H 5.597840 6.364208 6.134614 5.427729 3.868801 36 H 5.834973 5.199099 2.905813 2.185327 2.663325 37 H 9.648173 7.950151 6.547641 5.658867 6.776460 38 H 11.446807 9.881626 8.164331 7.315453 8.345315 39 H 13.589724 12.147453 10.237241 9.412687 10.330607 40 H 12.350566 11.491292 9.156514 8.403664 8.920463 41 H 9.916874 9.034392 6.731703 5.930818 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542975 4.673131 4.970195 4.258665 2.983872 22 C 4.480524 5.650870 6.067884 5.468181 4.272725 23 C 6.412598 7.605939 8.200556 7.762843 6.632996 24 C 6.523806 7.609653 7.973400 7.367845 6.278668 25 C 7.825348 8.822363 9.066350 8.400016 7.389381 26 C 8.938911 9.972434 10.310332 9.714117 8.695076 27 C 10.161174 11.131931 11.379123 10.738971 9.776897 28 C 10.400117 11.269759 11.346646 10.612511 9.732249 29 C 9.466691 10.272045 10.234267 9.428497 8.590215 30 C 8.145301 9.007752 9.037821 8.250184 7.342850 31 C 11.757846 12.579567 12.595332 11.841714 11.014338 32 H 4.716271 4.828582 5.022176 4.980116 4.792479 33 H 4.038722 5.140991 6.065571 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944518 4.855443 4.843014 3.894462 2.681804 37 H 7.266696 8.466021 9.139056 8.772158 7.657693 38 H 8.977729 10.079496 10.555310 10.047949 8.986063 39 H 11.037523 12.032365 12.339956 11.742607 10.769506 40 H 9.884102 10.591984 10.414462 9.544376 8.797487 41 H 7.484905 8.279041 8.195783 7.334321 6.465824 42 H 4.063483 5.010438 5.097936 4.185099 2.940281 43 H 4.396268 5.620946 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203213 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495589 7.732787 9.823065 9.943980 11.274489 33 H 4.641712 5.310355 6.705432 7.293074 8.742443 34 H 3.872024 4.586405 6.223323 6.563973 7.929514 35 H 6.001625 7.057912 9.138000 8.878787 9.910498 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077341 5.891516 7.085107 43 H 2.822326 3.551086 5.273393 5.467314 6.788719 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397448 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708131 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856633 12.833649 11.512452 33 H 9.611136 10.960851 11.502307 10.794609 9.422753 34 H 8.928029 10.205474 10.584663 9.764538 8.423519 35 H 11.150083 12.173101 12.087982 10.959490 9.817797 36 H 6.237204 7.306138 7.293621 6.204549 4.908586 37 H 2.875619 4.205862 5.250776 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282694 9.431396 9.542928 8.529034 7.244380 43 H 7.790593 9.043838 9.407596 8.602466 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921886 4.153819 0.000000 34 H 11.969146 4.998869 3.573108 0.000000 35 H 13.293230 5.619044 7.026574 4.250620 0.000000 36 H 8.609273 6.642661 5.407001 4.508190 5.822335 37 H 6.581015 10.682491 7.331697 6.968886 10.060737 38 H 4.567525 12.456745 9.351161 8.837709 11.423255 39 H 2.664813 14.566899 11.687086 11.013800 13.134847 40 H 2.667191 13.153034 11.410755 10.281916 11.082037 41 H 4.584259 10.742757 8.974732 7.876854 8.962868 42 H 10.865345 4.577599 3.827571 4.525551 6.132073 43 H 10.783301 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303754 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100976 4.784403 4.287147 4.943902 2.473342 42 H 2.672378 7.047876 8.449381 10.359968 8.868532 43 H 3.377195 6.095166 7.739803 9.860228 9.135338 41 42 43 41 H 0.000000 42 H 6.509016 0.000000 43 H 6.764796 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064331518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712270524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3373 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.29D-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 -0.000000588 -0.000000150 -0.000000414 2 9 -0.000001832 0.000001791 0.000000722 3 9 0.000000278 -0.000000037 0.000000091 4 8 -0.000001240 0.000000047 -0.000000464 5 1 -0.000001310 0.000000434 -0.000000186 6 7 -0.000002252 -0.000000197 -0.000001076 7 7 -0.000001137 -0.000000341 -0.000000733 8 7 -0.000001241 -0.000000446 -0.000000886 9 7 0.000000652 -0.000000170 0.000000066 10 7 0.000003476 -0.000000516 0.000001030 11 6 -0.000001753 -0.000000174 -0.000000876 12 6 -0.000001895 -0.000000333 -0.000001037 13 6 -0.000000687 -0.000000559 -0.000000741 14 6 -0.000000684 -0.000000052 -0.000000320 15 6 -0.000000722 0.000000511 0.000000077 16 6 -0.000001260 0.000000947 0.000000238 17 6 -0.000001263 0.000001315 0.000000606 18 6 -0.000000757 0.000001375 0.000000809 19 6 -0.000000164 0.000000862 0.000000710 20 6 -0.000000174 0.000000507 0.000000327 21 6 -0.000000043 -0.000000086 -0.000000094 22 6 0.000000036 -0.000000163 -0.000000119 23 6 -0.000000030 -0.000000261 -0.000000199 24 6 0.000000608 -0.000000254 0.000000066 25 6 0.000001228 -0.000000310 0.000000232 26 6 0.000001211 -0.000000427 0.000000213 27 6 0.000001784 -0.000000342 0.000000390 28 6 0.000002379 -0.000000397 0.000000693 29 6 0.000002388 -0.000000410 0.000000808 30 6 0.000001816 -0.000000238 0.000000541 31 6 0.000003062 -0.000000570 0.000000621 32 1 -0.000001850 -0.000000081 -0.000000829 33 1 -0.000002101 -0.000000386 -0.000001188 34 1 -0.000001689 0.000000938 0.000000075 35 1 -0.000000784 0.000001748 0.000001110 36 1 0.000000414 -0.000000143 0.000000059 37 1 -0.000000169 -0.000000303 -0.000000281 38 1 0.000000770 -0.000000456 -0.000000058 39 1 0.000001807 -0.000000536 0.000000274 40 1 0.000002874 -0.000000334 0.000000897 41 1 0.000001828 -0.000000214 0.000000556 42 1 -0.000000233 -0.000000701 -0.000000669 43 1 -0.000000755 -0.000000890 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000020 Search for a local minimum. Step number 215 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.64D-11 DEPred=-1.10D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.23317812D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 -0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 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A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24490 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83832 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08212 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11973 0.00000 0.00000 0.00000 0.00000 -3.11973 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96294 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22630 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 -0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08053 -0.00000 0.00000 -0.00001 -0.00001 -3.08055 D80 0.06188 -0.00000 0.00000 -0.00001 -0.00001 0.06187 D81 0.07225 -0.00000 0.00000 -0.00001 -0.00001 0.07224 D82 -3.06852 -0.00000 0.00000 -0.00001 -0.00001 -3.06853 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.459883D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234380 5.337686 7.762971 2 9 0 -0.207795 7.359455 1.446855 3 9 0 3.021748 10.099790 4.842648 4 8 0 2.777991 5.894571 5.090833 5 1 0 1.833354 5.707145 5.031704 6 7 0 4.858084 6.236909 1.509923 7 7 0 4.811948 8.239435 2.552737 8 7 0 4.709559 7.232485 3.448187 9 7 0 1.913363 7.710855 8.767357 10 7 0 -0.152251 9.184176 15.913788 11 6 0 4.902506 7.589915 1.410664 12 6 0 4.726640 6.050755 2.807212 13 6 0 4.458339 7.509250 4.837491 14 6 0 2.967650 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344785 3.255829 17 6 0 0.549342 8.051937 2.318909 18 6 0 0.526661 9.444748 2.298544 19 6 0 1.345487 10.136885 3.167224 20 6 0 2.114421 9.440421 4.052142 21 6 0 2.615255 7.815125 6.503890 22 6 0 2.246367 7.099553 7.624130 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659221 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071499 6.440558 12.146426 27 6 0 0.704694 6.915509 13.391582 28 6 0 0.535427 8.288952 13.586162 29 6 0 0.737124 9.179102 12.527196 30 6 0 1.103356 8.694033 11.286650 31 6 0 0.155964 8.783329 14.871027 32 1 0 5.010965 8.109746 0.473431 33 1 0 4.644209 5.110463 3.323694 34 1 0 1.264709 6.266229 3.222197 35 1 0 -0.175270 9.935765 1.631997 36 1 0 2.629783 8.888797 6.625503 37 1 0 1.621444 4.624661 9.985578 38 1 0 1.203478 5.376449 12.014779 39 1 0 0.550265 6.231387 14.212737 40 1 0 0.605492 10.239820 12.682314 41 1 0 1.261040 9.371721 10.461036 42 1 0 4.739388 8.538930 5.022767 43 1 0 5.050554 6.842215 5.460677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496963 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726402 4.190859 4.239853 10 N 9.323481 14.581661 11.553474 11.685212 11.595349 11 C 7.248671 5.115623 4.649219 4.575084 5.106510 12 C 5.592796 5.283173 4.841936 3.006085 3.665724 13 C 4.268502 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312236 1.346576 4.083596 4.159888 3.808674 18 C 7.045866 2.369229 3.623121 5.046694 4.811163 19 C 6.703979 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652007 4.164047 2.855207 2.971541 23 C 1.682465 8.384753 6.577339 4.416873 4.349664 24 C 2.556178 8.525373 6.045844 4.883217 4.854748 25 C 3.983754 9.747544 7.049337 6.339125 6.286190 26 C 4.667258 10.814888 8.398728 7.279534 7.192885 27 C 6.042411 11.987754 9.412368 8.616456 8.521830 28 C 6.745811 12.197504 9.268763 9.106743 9.029346 29 C 6.300484 11.268449 8.069663 8.381694 8.332983 30 C 4.996058 10.016076 6.868882 7.002110 6.969845 31 C 8.168031 13.504375 10.512573 10.529585 10.444560 32 H 8.278353 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735091 2.552499 4.517658 2.433095 1.977435 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150684 7.641180 5.187370 5.075190 38 H 4.375172 10.844585 8.778128 7.119590 7.019219 39 H 6.725655 12.838027 10.434144 9.396029 9.285070 40 H 7.133311 11.627273 8.204771 9.012854 8.976894 41 H 4.949786 9.352120 5.932661 6.575012 6.575279 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936369 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284728 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113928 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710230 3.436277 5.559806 12.870900 17 C 4.744897 4.273130 4.387958 6.599952 13.659975 18 C 5.447328 4.458820 4.869540 6.839215 13.634650 19 C 5.504071 3.999282 4.453252 6.129404 12.869567 20 C 4.924739 3.311682 3.460417 5.026437 12.078994 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834334 2.298776 7.751061 24 C 8.858942 7.980222 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371224 2.431994 5.371732 26 C 11.292250 10.453027 9.461607 3.706818 4.818507 27 C 12.604958 11.666313 10.724296 4.845299 3.498961 28 C 12.989680 11.833323 11.014446 5.045174 2.586923 29 C 12.125144 10.815590 10.099404 4.204246 3.501431 30 C 10.757315 9.499555 8.751133 2.823046 4.819460 31 C 14.391432 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075213 34 H 3.980589 4.113954 3.584928 5.766844 13.099567 35 H 6.247487 5.347676 5.870930 7.760540 14.301572 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859629 7.686006 3.330747 7.686276 38 H 11.155650 10.523686 9.440549 4.061913 5.615965 39 H 13.413383 12.575762 11.583500 5.805087 3.479377 40 H 12.606750 11.149176 10.543080 4.840773 3.482956 41 H 10.143381 8.742551 8.102386 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640112 11.908883 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708314 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735549 25 C 10.332507 9.055298 7.011590 6.142262 7.006712 26 C 11.456624 10.036579 8.126089 7.271985 8.210283 27 C 12.712940 11.355736 9.360280 8.528433 9.402722 28 C 12.953871 11.779709 9.619584 8.810673 9.554595 29 C 11.977195 10.962704 8.704448 7.910418 8.548422 30 C 10.638971 9.592495 7.365546 6.540517 7.221707 31 C 14.322544 13.186875 10.991158 10.203523 10.906540 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185327 2.663325 37 H 9.648174 7.950153 6.547643 5.658867 6.776458 38 H 11.446811 9.881631 8.164338 7.315454 8.345311 39 H 13.589727 12.147458 10.237246 9.412688 10.330604 40 H 12.350563 11.491291 9.156511 8.403663 8.920463 41 H 9.916871 9.034390 6.731699 5.930817 6.489239 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542975 4.673130 4.970195 4.258664 2.983872 22 C 4.480522 5.650867 6.067882 5.468179 4.272724 23 C 6.412595 7.605935 8.200553 7.762841 6.632994 24 C 6.523803 7.609649 7.973397 7.367843 6.278667 25 C 7.825345 8.822359 9.066346 8.400013 7.389380 26 C 8.938905 9.972426 10.310325 9.714112 8.695073 27 C 10.161168 11.131922 11.379114 10.738966 9.776894 28 C 10.400113 11.269754 11.346641 10.612507 9.732247 29 C 9.466690 10.272044 10.234265 9.428496 8.590214 30 C 8.145301 9.007752 9.037820 8.250183 7.342850 31 C 11.757841 12.579561 12.595326 11.841710 11.014336 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038723 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266694 8.466017 9.139053 8.772156 7.657691 38 H 8.977721 10.079485 10.555300 10.047942 8.986059 39 H 11.037515 12.032355 12.339945 11.742600 10.769502 40 H 9.884103 10.591985 10.414463 9.544377 8.797486 41 H 7.484908 8.279044 8.195786 7.334323 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274488 33 H 4.641713 5.310356 6.705435 7.293076 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929510 35 H 6.001624 7.057910 9.137996 8.878783 9.910492 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891517 7.085108 43 H 2.822327 3.551087 5.273396 5.467317 6.788722 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447024 3.708543 32 H 12.432393 13.669265 13.856632 12.833647 11.512450 33 H 9.611140 10.960855 11.502309 10.794609 9.422753 34 H 8.928023 10.205468 10.584659 9.764537 8.423518 35 H 11.150073 12.173091 12.087975 10.959488 9.817796 36 H 6.237204 7.306139 7.293621 6.204548 4.908585 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282699 9.431401 9.542929 8.529032 7.244378 43 H 7.790601 9.043845 9.407599 8.602466 7.276783 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969142 4.998870 3.573110 0.000000 35 H 13.293222 5.619044 7.026575 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682491 7.331699 6.968883 10.060732 38 H 4.567524 12.456748 9.351167 8.837700 11.423243 39 H 2.664813 14.566901 11.687092 11.013792 13.134834 40 H 2.667191 13.153031 11.410754 10.281916 11.082038 41 H 4.584259 10.742754 8.974731 7.876857 8.962871 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783304 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589023 2.203981 0.000000 39 H 8.303755 4.647350 2.447167 0.000000 40 H 6.527479 6.311462 4.945257 4.291012 0.000000 41 H 4.100974 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449389 10.359974 8.868527 43 H 3.377195 6.095168 7.739814 9.860237 9.135335 41 42 43 41 H 0.000000 42 H 6.509010 0.000000 43 H 6.764791 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065242675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713181673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 2 cycles NFock= 2 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 -0.000000626 -0.000000120 -0.000000296 2 9 -0.000001807 0.000001804 0.000000743 3 9 0.000000339 0.000000020 0.000000157 4 8 -0.000001228 0.000000048 -0.000000470 5 1 -0.000001335 0.000000429 -0.000000196 6 7 -0.000002238 -0.000000154 -0.000001049 7 7 -0.000001137 -0.000000292 -0.000000758 8 7 -0.000001241 -0.000000464 -0.000000836 9 7 0.000000635 -0.000000142 0.000000122 10 7 0.000003479 -0.000000521 0.000001021 11 6 -0.000001749 -0.000000241 -0.000000891 12 6 -0.000001915 -0.000000349 -0.000001112 13 6 -0.000000687 -0.000000558 -0.000000740 14 6 -0.000000670 -0.000000056 -0.000000308 15 6 -0.000000660 0.000000381 0.000000148 16 6 -0.000001298 0.000000904 0.000000187 17 6 -0.000001297 0.000001349 0.000000571 18 6 -0.000000772 0.000001305 0.000000797 19 6 -0.000000242 0.000001022 0.000000626 20 6 -0.000000178 0.000000489 0.000000321 21 6 -0.000000047 -0.000000099 -0.000000093 22 6 0.000000048 -0.000000229 -0.000000141 23 6 -0.000000010 -0.000000239 -0.000000267 24 6 0.000000617 -0.000000360 0.000000053 25 6 0.000001232 -0.000000325 0.000000209 26 6 0.000001217 -0.000000446 0.000000229 27 6 0.000001792 -0.000000314 0.000000384 28 6 0.000002378 -0.000000409 0.000000709 29 6 0.000002375 -0.000000426 0.000000828 30 6 0.000001803 -0.000000217 0.000000540 31 6 0.000003066 -0.000000571 0.000000608 32 1 -0.000001849 -0.000000081 -0.000000813 33 1 -0.000002105 -0.000000392 -0.000001178 34 1 -0.000001683 0.000000937 0.000000086 35 1 -0.000000763 0.000001747 0.000001122 36 1 0.000000411 -0.000000113 0.000000055 37 1 -0.000000162 -0.000000239 -0.000000318 38 1 0.000000784 -0.000000432 -0.000000053 39 1 0.000001822 -0.000000536 0.000000269 40 1 0.000002864 -0.000000327 0.000000888 41 1 0.000001816 -0.000000211 0.000000548 42 1 -0.000000231 -0.000000681 -0.000000666 43 1 -0.000000753 -0.000000892 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003479 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000028 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 Trust test= 0.00D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-9.33800592D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 -0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08271 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77291 D7 1.30059 0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02688 D19 -0.11741 0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75285 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24490 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93056 D25 0.83831 -0.00000 0.00000 0.00000 0.00000 0.83832 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24213 D39 -0.06791 -0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11973 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20512 D44 1.02625 -0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00001 0.00001 0.09513 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 0.00001 0.00001 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22630 0.00000 0.00000 0.00001 0.00001 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89921 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00850 D53 -0.02903 0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01689 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 0.00001 0.00001 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08055 0.00000 0.00000 0.00005 0.00005 -3.08050 D80 0.06187 0.00000 0.00000 0.00004 0.00004 0.06191 D81 0.07224 0.00000 0.00000 0.00005 0.00005 0.07229 D82 -3.06853 0.00000 0.00000 0.00005 0.00005 -3.06848 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.203367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234363 5.337686 7.762968 2 9 0 -0.207782 7.359478 1.446835 3 9 0 3.021753 10.099791 4.842654 4 8 0 2.777972 5.894572 5.090830 5 1 0 1.833335 5.707152 5.031699 6 7 0 4.858083 6.236897 1.509930 7 7 0 4.811956 8.239422 2.552744 8 7 0 4.709555 7.232474 3.448193 9 7 0 1.913356 7.710855 8.767357 10 7 0 -0.152236 9.184171 15.913795 11 6 0 4.902516 7.589902 1.410671 12 6 0 4.726630 6.050743 2.807219 13 6 0 4.458331 7.509240 4.837496 14 6 0 2.967640 7.287504 5.177275 15 6 0 2.070906 8.054744 4.158659 16 6 0 1.280510 7.344797 3.255819 17 6 0 0.549354 8.051954 2.318895 18 6 0 0.526681 9.444766 2.298532 19 6 0 1.345504 10.136897 3.167218 20 6 0 2.114428 9.440428 4.052141 21 6 0 2.615245 7.815125 6.503889 22 6 0 2.246355 7.099553 7.624129 23 6 0 1.783829 5.497919 9.376050 24 6 0 1.659215 6.840550 9.749082 25 6 0 1.273354 7.321748 11.081139 26 6 0 1.071550 6.440561 12.146441 27 6 0 0.704750 6.915511 13.391598 28 6 0 0.535434 8.288949 13.586166 29 6 0 0.737077 9.179096 12.527188 30 6 0 1.103306 8.694028 11.286640 31 6 0 0.155975 8.783325 14.871034 32 1 0 5.010983 8.109732 0.473438 33 1 0 4.644190 5.110452 3.323700 34 1 0 1.264706 6.266241 3.222185 35 1 0 -0.175243 9.935787 1.631979 36 1 0 2.629776 8.888796 6.625503 37 1 0 1.621427 4.624662 9.985577 38 1 0 1.203572 5.376456 12.014802 39 1 0 0.550364 6.231391 14.212764 40 1 0 0.605407 10.239811 12.682297 41 1 0 1.260950 9.371713 10.461016 42 1 0 4.739386 8.538920 5.022773 43 1 0 5.050540 6.842203 5.460685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067196 0.000000 3 F 5.641442 5.428701 0.000000 4 O 2.783156 4.933495 4.219584 0.000000 5 H 2.785168 4.443826 4.554487 0.964864 0.000000 6 N 6.840539 5.189138 5.422279 4.155345 4.672535 7 N 6.496961 5.214893 3.451012 4.009650 4.629233 8 N 5.322977 5.310533 3.607590 2.866924 3.620323 9 N 2.596878 7.629727 4.726400 4.190859 4.239855 10 N 9.323480 14.581685 11.553473 11.685211 11.595351 11 C 7.248668 5.115617 4.649227 4.575084 5.106511 12 C 5.592790 5.283167 4.841941 3.006084 3.665723 13 C 4.268498 5.769889 2.962218 2.344129 3.189960 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516655 3.609681 2.356731 2.456670 2.515914 16 C 5.025209 2.342573 3.624909 2.777195 2.478154 17 C 6.312246 1.346576 4.083596 4.159888 3.808676 18 C 7.045875 2.369229 3.623121 5.046694 4.811164 19 C 6.703985 3.617523 2.370289 4.873353 4.830829 20 C 5.533273 4.063327 1.372192 3.753966 3.869870 21 C 2.805005 5.809552 2.853884 2.389925 2.687429 22 C 1.767370 6.652016 4.164046 2.855206 2.971542 23 C 1.682465 8.384770 6.577337 4.416873 4.349668 24 C 2.556177 8.525390 6.045842 4.883217 4.854752 25 C 3.983754 9.747564 7.049335 6.339125 6.286193 26 C 4.667258 10.814928 8.398724 7.279535 7.192896 27 C 6.042410 11.987794 9.412364 8.616456 8.521840 28 C 6.745810 12.197527 9.268762 9.106743 9.029349 29 C 6.300483 11.268451 8.069665 8.381693 8.332979 30 C 4.996057 10.016074 6.868884 7.002109 6.969839 31 C 8.168030 13.504398 10.512572 10.529584 10.444562 32 H 8.278351 5.361519 5.196865 5.586911 6.053724 33 H 5.056284 5.667660 5.461962 2.687073 3.342786 34 H 4.735099 2.552500 4.517658 2.433094 1.977438 35 H 8.033540 2.583158 4.533885 6.084123 5.785657 36 H 3.749742 6.099931 2.190595 3.367872 3.646559 37 H 2.413313 9.150701 7.641179 5.187371 5.075194 38 H 4.375171 10.844641 8.778120 7.119591 7.019237 39 H 6.725654 12.838080 10.434138 9.396029 9.285084 40 H 7.133310 11.627261 8.204776 9.012853 8.976884 41 H 4.949785 9.352097 5.932666 6.575011 6.575266 42 H 4.902215 6.217144 2.327879 3.293076 4.057600 43 H 3.936361 6.635399 3.887135 2.489852 3.438427 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969581 6.877694 6.028357 0.000000 10 N 15.532581 14.284728 13.521737 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796597 14.331924 13 C 3.584879 2.424522 1.438707 4.686294 12.113923 14 C 4.257579 3.346015 2.455000 3.765558 11.340363 15 C 4.253080 3.182205 2.853657 4.624195 12.016705 16 C 4.132142 3.710227 3.436274 5.559815 12.870914 17 C 4.744893 4.273127 4.387954 6.599963 13.659995 18 C 5.447326 4.458819 4.869537 6.839226 13.634671 19 C 5.504073 3.999285 4.453253 6.129411 12.869582 20 C 4.924743 3.311686 3.460419 5.026441 12.079002 21 C 5.697434 4.540608 3.750053 2.372089 9.903513 22 C 6.704382 5.796599 4.850100 1.338487 8.877918 23 C 8.477793 7.952540 6.834328 2.298776 7.751059 24 C 8.858938 7.980219 7.011375 1.336339 6.839415 25 C 10.277900 9.278866 8.371219 2.431994 5.371731 26 C 11.292240 10.453017 9.461592 3.706817 4.818507 27 C 12.604949 11.666304 10.724283 4.845298 3.498960 28 C 12.989677 11.833322 11.014442 5.045174 2.586923 29 C 12.125148 10.815598 10.099410 4.204247 3.501430 30 C 10.757319 9.499563 8.751139 2.823048 4.819460 31 C 14.391428 13.180070 12.394415 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862476 16.316184 33 H 2.145784 3.226914 2.126676 6.622156 14.075205 34 H 3.980582 4.113949 3.584923 5.766853 13.099581 35 H 6.247484 5.347674 5.870927 7.760553 14.301599 36 H 6.177946 4.665936 4.142968 2.547222 9.700475 37 H 9.214762 8.859626 7.686001 3.330747 7.686272 38 H 11.155633 10.523667 9.440525 4.061910 5.615965 39 H 13.413369 12.575747 11.583481 5.805085 3.479377 40 H 12.606758 11.149191 10.543092 4.840775 3.482955 41 H 10.143391 8.742568 8.102402 2.460196 5.636051 42 H 4.201603 2.489178 2.046214 4.763827 11.956533 43 H 4.001487 3.235006 2.078150 4.640104 11.908871 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245291 3.200124 1.544920 0.000000 15 C 3.973100 3.591000 2.541298 1.558964 0.000000 16 C 4.072293 3.708310 3.553490 2.557672 1.394227 17 C 4.470837 4.657569 4.681666 3.821365 2.387438 18 C 4.834950 5.423811 5.064630 4.347324 2.788703 19 C 4.714337 5.315850 4.402738 3.845867 2.417545 20 C 4.263243 4.456837 3.136901 2.574680 1.390453 21 C 5.587773 4.608293 2.503477 1.470534 2.419469 22 C 6.775153 5.518550 3.581342 2.557864 3.598980 23 C 8.806240 7.219089 5.638869 4.715265 5.817296 24 C 8.978286 7.630354 5.692616 4.776312 5.735555 25 C 10.332505 9.055293 7.011584 6.142262 7.006718 26 C 11.456615 10.036565 8.126071 7.271983 8.210296 27 C 12.712932 11.355723 9.360264 8.528432 9.402734 28 C 12.953870 11.779703 9.619579 8.810673 9.554602 29 C 11.977202 10.962706 8.704454 7.910420 8.548424 30 C 10.638978 9.592498 7.365553 6.540519 7.221707 31 C 14.322544 13.186869 10.991152 10.203523 10.906547 32 H 1.077216 3.125191 4.439709 5.193977 4.714650 33 H 3.142306 1.075963 2.842589 3.314532 3.998475 34 H 4.274028 3.493359 3.788604 2.786636 2.173863 35 H 5.597837 6.364206 6.134613 5.427729 3.868801 36 H 5.834976 5.199100 2.905814 2.185327 2.663325 37 H 9.648171 7.950146 6.547637 5.658867 6.776464 38 H 11.446795 9.881609 8.164310 7.315450 8.345327 39 H 13.589715 12.147440 10.237224 9.412685 10.330619 40 H 12.350575 11.491298 9.156524 8.403666 8.920460 41 H 9.916884 9.034401 6.731718 5.930821 6.489233 42 H 3.738251 3.331646 1.083309 2.174626 2.846385 43 H 4.121113 2.787868 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542977 4.673133 4.970198 4.258667 2.983873 22 C 4.480529 5.650875 6.067890 5.468185 4.272727 23 C 6.412606 7.605949 8.200566 7.762850 6.632999 24 C 6.523814 7.609663 7.973410 7.367852 6.278672 25 C 7.825357 8.822375 9.066362 8.400024 7.389386 26 C 8.938930 9.972459 10.310356 9.714133 8.695084 27 C 10.161192 11.131955 11.379146 10.738987 9.776905 28 C 10.400127 11.269772 11.346659 10.612521 9.732254 29 C 9.466692 10.272046 10.234269 9.428499 8.590216 30 C 8.145300 9.007751 9.037820 8.250184 7.342851 31 C 11.757855 12.579580 12.595346 11.841724 11.014343 32 H 4.716269 4.828580 5.022175 4.980118 4.792483 33 H 4.038719 5.140988 6.065569 6.014230 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389146 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944519 4.855444 4.843015 3.894463 2.681804 37 H 7.266705 8.466031 9.139066 8.772165 7.657696 38 H 8.977755 10.079529 10.555342 10.047969 8.986073 39 H 11.037546 12.032396 12.339986 11.742627 10.769516 40 H 9.884096 10.591976 10.414455 9.544373 8.797486 41 H 7.484894 8.279026 8.195770 7.334312 6.465820 42 H 4.063481 5.010435 5.097934 4.185098 2.940280 43 H 4.396267 5.620945 6.102283 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520662 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009226 4.718659 3.011807 2.500534 1.397170 27 C 7.204154 5.972781 4.393018 3.766238 2.413827 28 C 7.396537 6.315679 5.203212 4.252524 2.784810 29 C 6.455080 5.535558 4.957462 3.746600 2.414207 30 C 5.092459 4.154864 3.785311 2.471538 1.397963 31 C 8.774652 7.728027 6.605955 5.680536 4.212843 32 H 6.495590 7.732788 9.823064 9.943980 11.274488 33 H 4.641711 5.310351 6.705426 7.293069 8.742438 34 H 3.872025 4.586410 6.223332 6.563981 7.929522 35 H 6.001628 7.057919 9.138012 8.878800 9.910512 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228793 2.931839 38 H 6.189514 4.830577 2.704527 2.735813 2.158879 39 H 8.136257 6.858585 5.045118 4.639513 3.393916 40 H 6.934787 6.175677 5.899617 4.611858 3.394842 41 H 4.462727 3.765855 4.056703 2.659370 2.141743 42 H 2.688784 3.879953 6.077337 5.891512 7.085103 43 H 2.822325 3.551081 5.273385 5.467307 6.788711 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445120 1.428034 2.447024 3.708542 32 H 12.432387 13.669260 13.856633 12.833654 11.512457 33 H 9.611124 10.960840 11.502301 10.794609 9.422754 34 H 8.928048 10.205492 10.584673 9.764538 8.423517 35 H 11.150112 12.173130 12.087999 10.959493 9.817796 36 H 6.237201 7.306136 7.293622 6.204552 4.908589 37 H 2.875619 4.205861 5.250774 5.290060 4.303598 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141279 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282679 9.431383 9.542924 8.529041 7.244389 43 H 7.790572 9.043819 9.407588 8.602471 7.276790 31 32 33 34 35 31 C 0.000000 32 H 15.209062 0.000000 33 H 12.921880 4.153819 0.000000 34 H 11.969155 4.998865 3.573103 0.000000 35 H 13.293248 5.619042 7.026572 4.250620 0.000000 36 H 8.609274 6.642664 5.407001 4.508191 5.822337 37 H 6.581012 10.682489 7.331691 6.968895 10.060749 38 H 4.567524 12.456735 9.351143 8.837736 11.423294 39 H 2.664813 14.566892 11.687071 11.013824 13.134884 40 H 2.667191 13.153044 11.410759 10.281909 11.082029 41 H 4.584258 10.742767 8.974739 7.876842 8.962852 42 H 10.865341 4.577599 3.827572 4.525548 6.132071 43 H 10.783292 5.145952 2.780429 4.435669 7.179001 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589017 2.203985 0.000000 39 H 8.303751 4.647350 2.447168 0.000000 40 H 6.527485 6.311457 4.945258 4.291012 0.000000 41 H 4.100982 4.784400 4.287147 4.943902 2.473342 42 H 2.672379 7.047873 8.449357 10.359948 8.868547 43 H 3.377195 6.095158 7.739770 9.860201 9.135351 41 42 43 41 H 0.000000 42 H 6.509036 0.000000 43 H 6.764816 1.779729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355183 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6063003204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5710942203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000044 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000570 -0.000000172 -0.000000466 2 9 -0.000001848 0.000001767 0.000000688 3 9 0.000000266 -0.000000055 0.000000073 4 8 -0.000001243 0.000000057 -0.000000452 5 1 -0.000001319 0.000000424 -0.000000190 6 7 -0.000002273 -0.000000201 -0.000001096 7 7 -0.000001120 -0.000000353 -0.000000722 8 7 -0.000001257 -0.000000416 -0.000000913 9 7 0.000000635 -0.000000213 0.000000064 10 7 0.000003495 -0.000000543 0.000000961 11 6 -0.000001758 -0.000000155 -0.000000861 12 6 -0.000001859 -0.000000345 -0.000000994 13 6 -0.000000703 -0.000000558 -0.000000747 14 6 -0.000000677 -0.000000008 -0.000000328 15 6 -0.000000716 0.000000538 0.000000086 16 6 -0.000001223 0.000000946 0.000000298 17 6 -0.000001282 0.000001340 0.000000609 18 6 -0.000000730 0.000001417 0.000000827 19 6 -0.000000169 0.000000831 0.000000712 20 6 -0.000000185 0.000000468 0.000000314 21 6 -0.000000043 -0.000000073 -0.000000122 22 6 0.000000023 -0.000000140 -0.000000076 23 6 -0.000000031 -0.000000235 -0.000000165 24 6 0.000000614 -0.000000190 0.000000068 25 6 0.000001225 -0.000000304 0.000000248 26 6 0.000001229 -0.000000397 0.000000110 27 6 0.000001816 -0.000000617 0.000000321 28 6 0.000002410 -0.000000436 0.000000583 29 6 0.000002447 -0.000000261 0.000000577 30 6 0.000001850 -0.000000324 0.000000474 31 6 0.000002927 -0.000000393 0.000001079 32 1 -0.000001852 -0.000000077 -0.000000835 33 1 -0.000002097 -0.000000392 -0.000001191 34 1 -0.000001689 0.000000926 0.000000073 35 1 -0.000000789 0.000001743 0.000001117 36 1 0.000000414 -0.000000167 0.000000062 37 1 -0.000000171 -0.000000322 -0.000000272 38 1 0.000000749 -0.000000443 -0.000000045 39 1 0.000001782 -0.000000548 0.000000327 40 1 0.000002871 -0.000000288 0.000000935 41 1 0.000001832 -0.000000224 0.000000594 42 1 -0.000000234 -0.000000719 -0.000000676 43 1 -0.000000749 -0.000000890 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003495 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000033 Search for a local minimum. Step number 217 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -2.05D-11 DEPred=-6.20D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.54040772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 -0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 -0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 -0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08271 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00001 0.00001 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77291 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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0.09513 -0.00000 0.00000 -0.00001 -0.00001 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00001 -0.00001 -1.96294 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00001 -0.00001 2.22629 D50 -0.89921 -0.00000 0.00000 -0.00001 -0.00001 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00850 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 0.00000 0.00000 0.00001 0.00001 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01689 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00001 -0.00001 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08050 -0.00000 0.00000 -0.00007 -0.00007 -3.08057 D80 0.06191 -0.00000 0.00000 -0.00006 -0.00006 0.06185 D81 0.07229 -0.00000 0.00000 -0.00007 -0.00007 0.07222 D82 -3.06848 -0.00000 0.00000 -0.00007 -0.00007 -3.06855 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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 0.000044 0.000004 NO Predicted change in Energy=-1.284729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234388 5.337686 7.762972 2 9 0 -0.207799 7.359445 1.446861 3 9 0 3.021744 10.099790 4.842645 4 8 0 2.777998 5.894571 5.090834 5 1 0 1.833362 5.707142 5.031706 6 7 0 4.858085 6.236915 1.509921 7 7 0 4.811944 8.239440 2.552735 8 7 0 4.709560 7.232490 3.448185 9 7 0 1.913365 7.710855 8.767356 10 7 0 -0.152256 9.184178 15.913785 11 6 0 4.902503 7.589921 1.410662 12 6 0 4.726644 6.050760 2.807211 13 6 0 4.458341 7.509254 4.837490 14 6 0 2.967653 7.287504 5.177276 15 6 0 2.070906 8.054734 4.158664 16 6 0 1.280507 7.344780 3.255833 17 6 0 0.549338 8.051929 2.318913 18 6 0 0.526653 9.444740 2.298548 19 6 0 1.345480 10.136880 3.167226 20 6 0 2.114417 9.440419 4.052142 21 6 0 2.615258 7.815125 6.503890 22 6 0 2.246370 7.099553 7.624131 23 6 0 1.783847 5.497919 9.376052 24 6 0 1.659223 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071475 6.440557 12.146420 27 6 0 0.704670 6.915508 13.391576 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737146 9.179105 12.527200 30 6 0 1.103379 8.694035 11.286654 31 6 0 0.155961 8.783331 14.871025 32 1 0 5.010958 8.109752 0.473429 33 1 0 4.644217 5.110468 3.323692 34 1 0 1.264711 6.266224 3.222201 35 1 0 -0.175281 9.935755 1.632002 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621453 4.624660 9.985580 38 1 0 1.203435 5.376445 12.014768 39 1 0 0.550222 6.231384 14.212726 40 1 0 0.605532 10.239824 12.682322 41 1 0 1.261081 9.371724 10.461045 42 1 0 4.739388 8.538935 5.022766 43 1 0 5.050559 6.842220 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067181 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219583 0.000000 5 H 2.785164 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189146 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322983 5.310540 3.607582 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239852 10 N 9.323482 14.581654 11.553474 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575085 5.106510 12 C 5.592798 5.283175 4.841934 3.006086 3.665724 13 C 4.268503 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516649 3.609681 2.356730 2.456670 2.515913 16 C 5.025199 2.342573 3.624909 2.777195 2.478151 17 C 6.312233 1.346576 4.083595 4.159888 3.808673 18 C 7.045864 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652004 4.164047 2.855206 2.971540 23 C 1.682465 8.384748 6.577339 4.416873 4.349663 24 C 2.556178 8.525368 6.045844 4.883217 4.854747 25 C 3.983754 9.747539 7.049337 6.339125 6.286189 26 C 4.667259 10.814872 8.398730 7.279534 7.192880 27 C 6.042411 11.987739 9.412369 8.616456 8.521826 28 C 6.745811 12.197498 9.268763 9.106743 9.029345 29 C 6.300484 11.268452 8.069662 8.381694 8.332986 30 C 4.996058 10.016080 6.868881 7.002110 6.969848 31 C 8.168032 13.504368 10.512573 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053722 33 H 5.056294 5.667668 5.461957 2.687076 3.342789 34 H 4.735088 2.552499 4.517658 2.433095 1.977434 35 H 8.033526 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646560 37 H 2.413313 9.150679 7.641180 5.187370 5.075188 38 H 4.375172 10.844562 8.778131 7.119590 7.019211 39 H 6.725655 12.838007 10.434146 9.396028 9.285063 40 H 7.133312 11.627282 8.204769 9.012854 8.976898 41 H 4.949786 9.352133 5.932658 6.575013 6.575286 42 H 4.902219 6.217150 2.327877 3.293076 4.057600 43 H 3.936371 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346014 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853657 4.624188 12.016695 16 C 4.132147 3.710230 3.436278 5.559803 12.870896 17 C 4.744898 4.273131 4.387959 6.599948 13.659969 18 C 5.447328 4.458820 4.869540 6.839212 13.634643 19 C 5.504070 3.999282 4.453252 6.129401 12.869562 20 C 4.924738 3.311680 3.460416 5.026436 12.078991 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477799 7.952544 6.834336 2.298776 7.751061 24 C 8.858943 7.980222 7.011382 1.336340 6.839416 25 C 10.277904 9.278868 8.371225 2.431994 5.371732 26 C 11.292254 10.453032 9.461613 3.706819 4.818507 27 C 12.604962 11.666317 10.724301 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125142 10.815586 10.099401 4.204245 3.501431 30 C 10.757313 9.499550 8.751129 2.823045 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113956 3.584930 5.766841 13.099563 35 H 6.247487 5.347677 5.870931 7.760535 14.301564 36 H 6.177943 4.665932 4.142966 2.547223 9.700474 37 H 9.214768 8.859630 7.686007 3.330747 7.686278 38 H 11.155657 10.523694 9.440559 4.061914 5.615965 39 H 13.413388 12.575768 11.583508 5.805087 3.479377 40 H 12.606746 11.149169 10.543073 4.840772 3.482956 41 H 10.143376 8.742543 8.102378 2.460191 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591000 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657574 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714332 5.315850 4.402738 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518554 3.581346 2.557865 3.598975 23 C 8.806244 7.219097 5.638877 4.715266 5.817289 24 C 8.978289 7.630361 5.692624 4.776313 5.735547 25 C 10.332507 9.055300 7.011591 6.142262 7.006710 26 C 11.456627 10.036585 8.126096 7.271986 8.210279 27 C 12.712943 11.355741 9.360287 8.528434 9.402717 28 C 12.953871 11.779710 9.619586 8.810673 9.554593 29 C 11.977192 10.962702 8.704444 7.910417 8.548422 30 C 10.638968 9.592493 7.365542 6.540516 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906537 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597840 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185327 2.663324 37 H 9.648174 7.950154 6.547644 5.658867 6.776456 38 H 11.446818 9.881640 8.164350 7.315456 8.345304 39 H 13.589732 12.147465 10.237255 9.412689 10.330597 40 H 12.350558 11.491286 9.156503 8.403661 8.920465 41 H 9.916864 9.034384 6.731689 5.930815 6.489243 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480520 5.650865 6.067880 5.468177 4.272723 23 C 6.412592 7.605931 8.200549 7.762838 6.632993 24 C 6.523799 7.609645 7.973392 7.367840 6.278665 25 C 7.825341 8.822354 9.066341 8.400009 7.389378 26 C 8.938896 9.972414 10.310312 9.714104 8.695069 27 C 10.161159 11.131910 11.379103 10.738957 9.776890 28 C 10.400109 11.269748 11.346635 10.612503 9.732244 29 C 9.466692 10.272046 10.234266 9.428496 8.590214 30 C 8.145303 9.007755 9.037823 8.250184 7.342850 31 C 11.757837 12.579555 12.595320 11.841705 11.014334 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038725 5.140993 6.065573 6.014231 5.067445 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843012 3.894461 2.681804 37 H 7.266690 8.466013 9.139049 8.772154 7.657690 38 H 8.977707 10.079467 10.555283 10.047931 8.986054 39 H 11.037503 12.032338 12.339929 11.742590 10.769497 40 H 9.884107 10.591992 10.414469 9.544380 8.797488 41 H 7.484916 8.279054 8.195796 7.334329 6.465828 42 H 4.063486 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500534 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252525 2.784811 29 C 6.455076 5.535557 4.957464 3.746600 2.414207 30 C 5.092455 4.154862 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943980 11.274488 33 H 4.641714 5.310358 6.705438 7.293079 8.742448 34 H 3.872022 4.586401 6.223317 6.563967 7.929506 35 H 6.001623 7.057907 9.137992 8.878778 9.910486 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189521 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858587 5.045118 4.639513 3.393916 40 H 6.934781 6.175675 5.899620 4.611858 3.394842 41 H 4.462719 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891519 7.085110 43 H 2.822328 3.551089 5.273399 5.467321 6.788726 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432396 13.669267 13.856631 12.833643 11.512446 33 H 9.611147 10.960861 11.502312 10.794608 9.422752 34 H 8.928013 10.205459 10.584656 9.764538 8.423521 35 H 11.150059 12.173076 12.087968 10.959489 9.817798 36 H 6.237206 7.306140 7.293621 6.204546 4.908583 37 H 2.875620 4.205863 5.250779 5.290066 4.303604 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282707 9.431408 9.542930 8.529027 7.244372 43 H 7.790612 9.043855 9.407602 8.602462 7.276777 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969138 4.998871 3.573113 0.000000 35 H 13.293215 5.619044 7.026576 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581017 10.682491 7.331702 6.968880 10.060728 38 H 4.567524 12.456754 9.351177 8.837686 11.423222 39 H 2.664813 14.566905 11.687100 11.013780 13.134814 40 H 2.667191 13.153025 11.410751 10.281921 11.082045 41 H 4.584259 10.742747 8.974726 7.876865 8.962883 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589026 2.203980 0.000000 39 H 8.303757 4.647350 2.447167 0.000000 40 H 6.527476 6.311465 4.945257 4.291012 0.000000 41 H 4.100969 4.784407 4.287147 4.943902 2.473341 42 H 2.672377 7.047878 8.449403 10.359984 8.868517 43 H 3.377196 6.095170 7.739832 9.860251 9.135326 41 42 43 41 H 0.000000 42 H 6.508996 0.000000 43 H 6.764778 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066157953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714096945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000063 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2776 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2434 2210. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000605 -0.000000188 -0.000000376 2 9 -0.000001830 0.000001795 0.000000740 3 9 0.000000343 0.000000029 0.000000154 4 8 -0.000001231 0.000000045 -0.000000481 5 1 -0.000001330 0.000000424 -0.000000191 6 7 -0.000002204 -0.000000211 -0.000001078 7 7 -0.000001173 -0.000000364 -0.000000739 8 7 -0.000001203 -0.000000443 -0.000000841 9 7 0.000000654 -0.000000236 0.000000117 10 7 0.000003491 -0.000000537 0.000000980 11 6 -0.000001749 -0.000000167 -0.000000874 12 6 -0.000001966 -0.000000311 -0.000001081 13 6 -0.000000671 -0.000000567 -0.000000749 14 6 -0.000000649 -0.000000045 -0.000000287 15 6 -0.000000713 0.000000469 0.000000087 16 6 -0.000001270 0.000000913 0.000000223 17 6 -0.000001267 0.000001377 0.000000572 18 6 -0.000000752 0.000001362 0.000000830 19 6 -0.000000221 0.000000890 0.000000640 20 6 -0.000000222 0.000000477 0.000000292 21 6 -0.000000044 -0.000000151 -0.000000097 22 6 0.000000043 -0.000000091 -0.000000089 23 6 -0.000000035 -0.000000253 -0.000000199 24 6 0.000000611 -0.000000218 0.000000005 25 6 0.000001221 -0.000000323 0.000000260 26 6 0.000001232 -0.000000395 0.000000156 27 6 0.000001815 -0.000000487 0.000000356 28 6 0.000002410 -0.000000444 0.000000592 29 6 0.000002402 -0.000000323 0.000000683 30 6 0.000001815 -0.000000306 0.000000514 31 6 0.000002988 -0.000000470 0.000000870 32 1 -0.000001848 -0.000000086 -0.000000826 33 1 -0.000002106 -0.000000393 -0.000001181 34 1 -0.000001687 0.000000939 0.000000077 35 1 -0.000000761 0.000001738 0.000001120 36 1 0.000000411 -0.000000124 0.000000054 37 1 -0.000000169 -0.000000268 -0.000000304 38 1 0.000000779 -0.000000432 -0.000000039 39 1 0.000001800 -0.000000527 0.000000306 40 1 0.000002863 -0.000000312 0.000000928 41 1 0.000001819 -0.000000212 0.000000573 42 1 -0.000000235 -0.000000692 -0.000000664 43 1 -0.000000756 -0.000000882 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001012 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 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= -1.36D-12 DEPred=-1.28D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.33293518D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 -0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 -0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 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0.00000 0.00793 D27 -3.08212 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 -0.00000 -0.00000 -3.10886 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08057 0.00000 0.00000 0.00003 0.00003 -3.08054 D80 0.06185 0.00000 0.00000 0.00003 0.00003 0.06187 D81 0.07222 0.00000 0.00000 0.00003 0.00003 0.07225 D82 -3.06855 0.00000 0.00000 0.00003 0.00003 -3.06852 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.259783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234378 5.337686 7.762971 2 9 0 -0.207794 7.359459 1.446853 3 9 0 3.021749 10.099791 4.842649 4 8 0 2.777988 5.894571 5.090832 5 1 0 1.833352 5.707146 5.031703 6 7 0 4.858084 6.236907 1.509924 7 7 0 4.811949 8.239433 2.552738 8 7 0 4.709558 7.232483 3.448187 9 7 0 1.913362 7.710855 8.767357 10 7 0 -0.152249 9.184175 15.913789 11 6 0 4.902507 7.589913 1.410665 12 6 0 4.726638 6.050753 2.807213 13 6 0 4.458338 7.509248 4.837492 14 6 0 2.967649 7.287504 5.177276 15 6 0 2.070906 8.054738 4.158662 16 6 0 1.280508 7.344787 3.255828 17 6 0 0.549344 8.051940 2.318907 18 6 0 0.526664 9.444751 2.298543 19 6 0 1.345490 10.136887 3.167224 20 6 0 2.114422 9.440422 4.052142 21 6 0 2.615254 7.815124 6.503890 22 6 0 2.246365 7.099553 7.624130 23 6 0 1.783839 5.497919 9.376051 24 6 0 1.659220 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071507 6.440559 12.146428 27 6 0 0.704703 6.915509 13.391585 28 6 0 0.535428 8.288952 13.586162 29 6 0 0.737117 9.179101 12.527195 30 6 0 1.103348 8.694032 11.286648 31 6 0 0.155965 8.783329 14.871028 32 1 0 5.010967 8.109744 0.473432 33 1 0 4.644206 5.110461 3.323695 34 1 0 1.264709 6.266231 3.222196 35 1 0 -0.175266 9.935768 1.631995 36 1 0 2.629783 8.888796 6.625503 37 1 0 1.621441 4.624661 9.985578 38 1 0 1.203492 5.376450 12.014782 39 1 0 0.550280 6.231387 14.212741 40 1 0 0.605479 10.239819 12.682311 41 1 0 1.261026 9.371719 10.461032 42 1 0 4.739388 8.538929 5.022768 43 1 0 5.050552 6.842213 5.460678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067186 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785165 4.443824 4.554487 0.964864 0.000000 6 N 6.840543 5.189144 5.422273 4.155346 4.672535 7 N 6.496963 5.214897 3.451005 4.009650 4.629231 8 N 5.322981 5.310538 3.607585 2.866924 3.620323 9 N 2.596878 7.629716 4.726401 4.190859 4.239853 10 N 9.323481 14.581664 11.553474 11.685212 11.595349 11 C 7.248671 5.115622 4.649220 4.575084 5.106510 12 C 5.592795 5.283172 4.841937 3.006085 3.665724 13 C 4.268502 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516651 3.609681 2.356730 2.456670 2.515914 16 C 5.025202 2.342573 3.624909 2.777195 2.478152 17 C 6.312237 1.346576 4.083596 4.159888 3.808674 18 C 7.045867 2.369229 3.623121 5.046694 4.811163 19 C 6.703980 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809549 2.853885 2.389925 2.687430 22 C 1.767370 6.652008 4.164047 2.855207 2.971541 23 C 1.682465 8.384755 6.577339 4.416873 4.349665 24 C 2.556178 8.525375 6.045843 4.883217 4.854749 25 C 3.983754 9.747547 7.049336 6.339125 6.286190 26 C 4.667258 10.814893 8.398728 7.279534 7.192886 27 C 6.042411 11.987759 9.412367 8.616456 8.521831 28 C 6.745811 12.197507 9.268762 9.106743 9.029346 29 C 6.300484 11.268449 8.069663 8.381694 8.332982 30 C 4.996058 10.016075 6.868883 7.002110 6.969844 31 C 8.168031 13.504378 10.512573 10.529585 10.444560 32 H 8.278353 5.361524 5.196858 5.586911 6.053722 33 H 5.056291 5.667665 5.461959 2.687075 3.342788 34 H 4.735092 2.552499 4.517658 2.433095 1.977435 35 H 8.033531 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150686 7.641180 5.187370 5.075190 38 H 4.375172 10.844593 8.778126 7.119591 7.019221 39 H 6.725654 12.838035 10.434143 9.396029 9.285072 40 H 7.133311 11.627270 8.204772 9.012854 8.976892 41 H 4.949786 9.352115 5.932661 6.575012 6.575277 42 H 4.902218 6.217148 2.327878 3.293076 4.057600 43 H 3.936368 6.635400 3.887135 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969582 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521741 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796600 14.331930 13 C 3.584879 2.424522 1.438707 4.686298 12.113928 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624191 12.016698 16 C 4.132146 3.710229 3.436277 5.559807 12.870902 17 C 4.744896 4.273129 4.387957 6.599953 13.659978 18 C 5.447328 4.458820 4.869539 6.839217 13.634652 19 C 5.504071 3.999283 4.453252 6.129405 12.869569 20 C 4.924740 3.311682 3.460417 5.026438 12.078995 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704383 5.796599 4.850102 1.338487 8.877919 23 C 8.477797 7.952543 6.834334 2.298776 7.751060 24 C 8.858941 7.980221 7.011380 1.336340 6.839416 25 C 10.277903 9.278867 8.371223 2.431994 5.371732 26 C 11.292249 10.453026 9.461605 3.706818 4.818507 27 C 12.604957 11.666312 10.724294 4.845298 3.498961 28 C 12.989680 11.833323 11.014446 5.045174 2.586923 29 C 12.125145 10.815591 10.099405 4.204246 3.501431 30 C 10.757316 9.499556 8.751134 2.823046 4.819460 31 C 14.391431 13.180071 12.394419 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862475 16.316183 33 H 2.145784 3.226914 2.126675 6.622161 14.075212 34 H 3.980588 4.113953 3.584927 5.766845 13.099569 35 H 6.247487 5.347676 5.870930 7.760541 14.301575 36 H 6.177944 4.665933 4.142967 2.547222 9.700474 37 H 9.214766 8.859629 7.686006 3.330747 7.686275 38 H 11.155648 10.523683 9.440546 4.061913 5.615965 39 H 13.413381 12.575760 11.583497 5.805087 3.479377 40 H 12.606752 11.149179 10.543082 4.840773 3.482956 41 H 10.143383 8.742553 8.102388 2.460193 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956538 43 H 4.001487 3.235007 2.078150 4.640111 11.908882 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514205 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072295 3.708314 3.553492 2.557672 1.394227 17 C 4.470840 4.657572 4.681668 3.821365 2.387438 18 C 4.834951 5.423813 5.064631 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263239 4.456835 3.136901 2.574680 1.390453 21 C 5.587772 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518553 3.581345 2.557865 3.598976 23 C 8.806243 7.219095 5.638875 4.715266 5.817291 24 C 8.978288 7.630359 5.692621 4.776313 5.735549 25 C 10.332506 9.055297 7.011589 6.142262 7.006712 26 C 11.456623 10.036577 8.126086 7.271984 8.210285 27 C 12.712939 11.355734 9.360278 8.528433 9.402723 28 C 12.953871 11.779708 9.619584 8.810673 9.554596 29 C 11.977196 10.962705 8.704449 7.910418 8.548422 30 C 10.638972 9.592496 7.365547 6.540517 7.221706 31 C 14.322545 13.186875 10.991158 10.203523 10.906541 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314532 3.998476 34 H 4.274033 3.493365 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834973 5.199099 2.905813 2.185327 2.663325 37 H 9.648174 7.950152 6.547643 5.658867 6.776459 38 H 11.446809 9.881628 8.164334 7.315454 8.345313 39 H 13.589725 12.147455 10.237243 9.412687 10.330606 40 H 12.350565 11.491292 9.156513 8.403664 8.920462 41 H 9.916873 9.034392 6.731702 5.930817 6.489238 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542975 4.673131 4.970195 4.258665 2.983872 22 C 4.480523 5.650868 6.067883 5.468180 4.272725 23 C 6.412596 7.605937 8.200555 7.762842 6.632995 24 C 6.523804 7.609651 7.973398 7.367844 6.278667 25 C 7.825346 8.822361 9.066347 8.400014 7.389380 26 C 8.938909 9.972431 10.310329 9.714115 8.695075 27 C 10.161171 11.131927 11.379119 10.738968 9.776895 28 C 10.400115 11.269756 11.346643 10.612509 9.732247 29 C 9.466690 10.272044 10.234265 9.428495 8.590214 30 C 8.145300 9.007751 9.037819 8.250183 7.342850 31 C 11.757843 12.579564 12.595328 11.841712 11.014337 32 H 4.716271 4.828582 5.022175 4.980115 4.792478 33 H 4.038723 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266695 8.466019 9.139054 8.772157 7.657692 38 H 8.977726 10.079491 10.555306 10.047946 8.986061 39 H 11.037520 12.032360 12.339951 11.742604 10.769504 40 H 9.884101 10.591983 10.414461 9.544375 8.797486 41 H 7.484905 8.279040 8.195783 7.334321 6.465824 42 H 4.063484 5.010438 5.097937 4.185100 2.940281 43 H 4.396268 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009228 4.718659 3.011807 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455078 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785312 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823065 9.943980 11.274489 33 H 4.641712 5.310356 6.705434 7.293075 8.742445 34 H 3.872023 4.586404 6.223322 6.563972 7.929512 35 H 6.001625 7.057911 9.137998 8.878785 9.910495 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189518 4.830579 2.704526 2.735813 2.158879 39 H 8.136260 6.858587 5.045118 4.639513 3.393916 40 H 6.934784 6.175676 5.899619 4.611858 3.394842 41 H 4.462723 3.765853 4.056704 2.659370 2.141743 42 H 2.688784 3.879955 6.077342 5.891517 7.085108 43 H 2.822327 3.551087 5.273395 5.467316 6.788721 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432392 13.669264 13.856632 12.833648 11.512451 33 H 9.611138 10.960853 11.502309 10.794610 9.422754 34 H 8.928026 10.205471 10.584661 9.764537 8.423518 35 H 11.150079 12.173096 12.087978 10.959488 9.817795 36 H 6.237204 7.306138 7.293621 6.204549 4.908585 37 H 2.875619 4.205862 5.250777 5.290063 4.303601 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282696 9.431398 9.542929 8.529034 7.244380 43 H 7.790597 9.043841 9.407598 8.602467 7.276784 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921888 4.153819 0.000000 34 H 11.969144 4.998869 3.573109 0.000000 35 H 13.293225 5.619043 7.026575 4.250620 0.000000 36 H 8.609273 6.642661 5.407001 4.508190 5.822334 37 H 6.581015 10.682491 7.331699 6.968885 10.060734 38 H 4.567524 12.456746 9.351164 8.837705 11.423250 39 H 2.664813 14.566900 11.687089 11.013797 13.134841 40 H 2.667191 13.153033 11.410755 10.281915 11.082035 41 H 4.584259 10.742756 8.974732 7.876854 8.962868 42 H 10.865345 4.577599 3.827571 4.525551 6.132074 43 H 10.783302 5.145952 2.780428 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589022 2.203982 0.000000 39 H 8.303755 4.647350 2.447168 0.000000 40 H 6.527480 6.311461 4.945258 4.291012 0.000000 41 H 4.100975 4.784404 4.287147 4.943902 2.473342 42 H 2.672377 7.047877 8.449384 10.359970 8.868531 43 H 3.377195 6.095167 7.739807 9.860232 9.135338 41 42 43 41 H 0.000000 42 H 6.509014 0.000000 43 H 6.764796 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): 0.3355179 0.0584718 0.0557013 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6064854094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5712793093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2983 2898. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3083 510. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000595 -0.000000169 -0.000000396 2 9 -0.000001840 0.000001771 0.000000696 3 9 0.000000313 -0.000000010 0.000000122 4 8 -0.000001247 0.000000052 -0.000000460 5 1 -0.000001327 0.000000421 -0.000000195 6 7 -0.000002261 -0.000000193 -0.000001084 7 7 -0.000001126 -0.000000346 -0.000000734 8 7 -0.000001255 -0.000000420 -0.000000903 9 7 0.000000632 -0.000000222 0.000000084 10 7 0.000003484 -0.000000528 0.000000998 11 6 -0.000001753 -0.000000170 -0.000000855 12 6 -0.000001878 -0.000000347 -0.000001030 13 6 -0.000000699 -0.000000555 -0.000000744 14 6 -0.000000677 -0.000000006 -0.000000311 15 6 -0.000000698 0.000000474 0.000000102 16 6 -0.000001227 0.000000925 0.000000284 17 6 -0.000001290 0.000001341 0.000000599 18 6 -0.000000750 0.000001392 0.000000811 19 6 -0.000000192 0.000000924 0.000000681 20 6 -0.000000199 0.000000438 0.000000305 21 6 -0.000000040 -0.000000115 -0.000000124 22 6 0.000000033 -0.000000120 -0.000000082 23 6 -0.000000021 -0.000000258 -0.000000204 24 6 0.000000625 -0.000000215 0.000000028 25 6 0.000001223 -0.000000314 0.000000243 26 6 0.000001215 -0.000000410 0.000000162 27 6 0.000001789 -0.000000451 0.000000369 28 6 0.000002396 -0.000000422 0.000000646 29 6 0.000002415 -0.000000342 0.000000723 30 6 0.000001834 -0.000000287 0.000000511 31 6 0.000003012 -0.000000502 0.000000791 32 1 -0.000001850 -0.000000083 -0.000000826 33 1 -0.000002101 -0.000000395 -0.000001187 34 1 -0.000001690 0.000000935 0.000000075 35 1 -0.000000780 0.000001745 0.000001115 36 1 0.000000415 -0.000000146 0.000000060 37 1 -0.000000169 -0.000000287 -0.000000296 38 1 0.000000761 -0.000000443 -0.000000046 39 1 0.000001795 -0.000000534 0.000000294 40 1 0.000002874 -0.000000315 0.000000919 41 1 0.000001830 -0.000000215 0.000000575 42 1 -0.000000233 -0.000000709 -0.000000674 43 1 -0.000000748 -0.000000890 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 Search for a local minimum. Step number 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= 2.27D-12 DEPred=-2.26D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.07508424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 -0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 -0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 -0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 -0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 -0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 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0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 -0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 -0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08054 -0.00000 0.00000 -0.00004 -0.00004 -3.08058 D80 0.06187 -0.00000 0.00000 -0.00004 -0.00004 0.06183 D81 0.07225 -0.00000 0.00000 -0.00004 -0.00004 0.07221 D82 -3.06852 -0.00000 0.00000 -0.00004 -0.00004 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.428487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359439 1.446864 3 9 0 3.021741 10.099791 4.842644 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458342 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071462 6.440556 12.146417 27 6 0 0.704656 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737159 9.179106 12.527203 30 6 0 1.103392 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110470 3.323692 34 1 0 1.264713 6.266221 3.222203 35 1 0 -0.175287 9.935749 1.632004 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203411 5.376443 12.014762 39 1 0 0.550197 6.231383 14.212720 40 1 0 0.605555 10.239826 12.682328 41 1 0 1.261105 9.371726 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842224 5.460673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219583 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214900 3.451000 4.009650 4.629231 8 N 5.322984 5.310540 3.607582 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649215 4.575084 5.106509 12 C 5.592799 5.283176 4.841934 3.006086 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164048 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747536 7.049337 6.339125 6.286188 26 C 4.667259 10.814864 8.398731 7.279534 7.192878 27 C 6.042411 11.987731 9.412370 8.616456 8.521823 28 C 6.745811 12.197495 9.268762 9.106743 9.029345 29 C 6.300484 11.268454 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504365 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196852 5.586911 6.053721 33 H 5.056295 5.667669 5.461957 2.687077 3.342789 34 H 4.735087 2.552499 4.517658 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187369 5.075187 38 H 4.375172 10.844550 8.778132 7.119590 7.019207 39 H 6.725655 12.837996 10.434147 9.396028 9.285060 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932656 6.575014 6.575290 42 H 4.902220 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853657 4.624188 12.016694 16 C 4.132147 3.710230 3.436279 5.559802 12.870894 17 C 4.744898 4.273131 4.387959 6.599947 13.659967 18 C 5.447328 4.458820 4.869540 6.839210 13.634641 19 C 5.504070 3.999282 4.453252 6.129400 12.869560 20 C 4.924738 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540605 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075217 34 H 3.980591 4.113956 3.584930 5.766840 13.099561 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149165 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553494 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714332 5.315850 4.402738 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456629 10.036588 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619587 8.810673 9.554592 29 C 11.977190 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592492 7.365539 6.540515 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274036 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185327 2.663324 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542973 4.673129 4.970193 4.258663 2.983871 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367838 6.278665 25 C 7.825340 8.822352 9.066338 8.400008 7.389377 26 C 8.938891 9.972408 10.310306 9.714100 8.695067 27 C 10.161154 11.131904 11.379097 10.738953 9.776887 28 C 10.400108 11.269746 11.346632 10.612501 9.732243 29 C 9.466693 10.272048 10.234268 9.428496 8.590214 30 C 8.145305 9.007757 9.037825 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022175 4.980112 4.792475 33 H 4.038726 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894461 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079457 10.555274 10.047925 8.986051 39 H 11.037497 12.032330 12.339921 11.742584 10.769494 40 H 9.884111 10.591997 10.414473 9.544383 8.797489 41 H 7.484921 8.279061 8.195803 7.334334 6.465830 42 H 4.063486 5.010441 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223315 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822328 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856631 12.833642 11.512444 33 H 9.611150 10.960864 11.502313 10.794608 9.422751 34 H 8.928008 10.205454 10.584654 9.764540 8.423523 35 H 11.150051 12.173069 12.087965 10.959491 9.817801 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431412 9.542931 8.529024 7.244368 43 H 7.790618 9.043860 9.407604 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969136 4.998872 3.573113 0.000000 35 H 13.293211 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060725 38 H 4.567524 12.456757 9.351183 8.837678 11.423211 39 H 2.664813 14.566907 11.687104 11.013773 13.134804 40 H 2.667191 13.153023 11.410748 10.281925 11.082050 41 H 4.584259 10.742744 8.974723 7.876870 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047879 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739842 9.860259 9.135320 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066326869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714265865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 961 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2425 1989. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000181 -0.000000392 2 9 -0.000001830 0.000001793 0.000000733 3 9 0.000000319 0.000000006 0.000000131 4 8 -0.000001238 0.000000046 -0.000000475 5 1 -0.000001324 0.000000428 -0.000000193 6 7 -0.000002216 -0.000000207 -0.000001076 7 7 -0.000001160 -0.000000359 -0.000000735 8 7 -0.000001220 -0.000000439 -0.000000852 9 7 0.000000653 -0.000000222 0.000000099 10 7 0.000003487 -0.000000532 0.000000992 11 6 -0.000001749 -0.000000170 -0.000000875 12 6 -0.000001947 -0.000000324 -0.000001068 13 6 -0.000000672 -0.000000564 -0.000000749 14 6 -0.000000657 -0.000000054 -0.000000278 15 6 -0.000000719 0.000000502 0.000000075 16 6 -0.000001268 0.000000922 0.000000231 17 6 -0.000001267 0.000001356 0.000000583 18 6 -0.000000749 0.000001370 0.000000822 19 6 -0.000000203 0.000000882 0.000000666 20 6 -0.000000201 0.000000479 0.000000303 21 6 -0.000000041 -0.000000137 -0.000000099 22 6 0.000000041 -0.000000098 -0.000000098 23 6 -0.000000033 -0.000000251 -0.000000195 24 6 0.000000611 -0.000000232 0.000000019 25 6 0.000001225 -0.000000323 0.000000251 26 6 0.000001228 -0.000000411 0.000000174 27 6 0.000001813 -0.000000471 0.000000356 28 6 0.000002401 -0.000000429 0.000000621 29 6 0.000002400 -0.000000336 0.000000696 30 6 0.000001813 -0.000000278 0.000000517 31 6 0.000002998 -0.000000481 0.000000837 32 1 -0.000001848 -0.000000085 -0.000000828 33 1 -0.000002107 -0.000000391 -0.000001185 34 1 -0.000001688 0.000000937 0.000000075 35 1 -0.000000767 0.000001744 0.000001117 36 1 0.000000413 -0.000000134 0.000000054 37 1 -0.000000173 -0.000000278 -0.000000295 38 1 0.000000778 -0.000000437 -0.000000045 39 1 0.000001803 -0.000000533 0.000000300 40 1 0.000002866 -0.000000314 0.000000918 41 1 0.000001819 -0.000000215 0.000000569 42 1 -0.000000237 -0.000000698 -0.000000666 43 1 -0.000000755 -0.000000883 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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 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= -2.27D-12 DEPred=-4.43D-12 R= 5.13D-01 Trust test= 5.13D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.03588689D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33985 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 -0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 -0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88621 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88945 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06790 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 -0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09437 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00003 0.00003 -3.08055 D80 0.06183 0.00000 0.00000 0.00003 0.00003 0.06186 D81 0.07221 0.00000 0.00000 0.00003 0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06853 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.287054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359453 1.446856 3 9 0 3.021747 10.099791 4.842647 4 8 0 2.777992 5.894571 5.090833 5 1 0 1.833356 5.707144 5.031705 6 7 0 4.858085 6.236910 1.509922 7 7 0 4.811947 8.239436 2.552737 8 7 0 4.709559 7.232486 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589916 1.410664 12 6 0 4.726640 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837491 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054737 4.158663 16 6 0 1.280508 7.344784 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526660 9.444747 2.298545 19 6 0 1.345486 10.136884 3.167225 20 6 0 2.114420 9.440421 4.052143 21 6 0 2.615256 7.815124 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783841 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071494 6.440558 12.146425 27 6 0 0.704689 6.915508 13.391581 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737128 9.179103 12.527197 30 6 0 1.103361 8.694033 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010963 8.109747 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266228 3.222198 35 1 0 -0.175272 9.935763 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621445 4.624661 9.985579 38 1 0 1.203469 5.376448 12.014776 39 1 0 0.550256 6.231386 14.212735 40 1 0 0.605501 10.239821 12.682316 41 1 0 1.261049 9.371721 10.461038 42 1 0 4.739388 8.538932 5.022767 43 1 0 5.050555 6.842216 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067184 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554488 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629714 4.726401 4.190859 4.239853 10 N 9.323481 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515914 16 C 5.025201 2.342573 3.624909 2.777195 2.478152 17 C 6.312235 1.346576 4.083596 4.159888 3.808674 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384752 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814884 8.398728 7.279534 7.192884 27 C 6.042411 11.987751 9.412368 8.616456 8.521829 28 C 6.745811 12.197503 9.268762 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016077 6.868882 7.002110 6.969846 31 C 8.168032 13.504374 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033529 2.583158 4.533885 6.084123 5.785656 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844580 8.778128 7.119590 7.019217 39 H 6.725655 12.838023 10.434144 9.396029 9.285068 40 H 7.133312 11.627275 8.204770 9.012854 8.976895 41 H 4.949786 9.352122 5.932660 6.575013 6.575281 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028359 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599952 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634649 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850102 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453028 9.461608 3.706818 4.818507 27 C 12.604959 11.666314 10.724297 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099404 4.204246 3.501431 30 C 10.757315 9.499554 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766844 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301571 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155652 10.523687 9.440551 4.061913 5.615965 39 H 13.413384 12.575763 11.583502 5.805087 3.479377 40 H 12.606750 11.149175 10.543079 4.840773 3.482956 41 H 10.143381 8.742549 8.102384 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638876 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036580 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360282 8.528433 9.402721 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962704 8.704447 7.910418 8.548422 30 C 10.638971 9.592495 7.365545 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776458 38 H 11.446813 9.881633 8.164340 7.315455 8.345309 39 H 13.589728 12.147459 10.237248 9.412688 10.330602 40 H 12.350562 11.491290 9.156509 8.403663 8.920463 41 H 9.916870 9.034389 6.731697 5.930817 6.489240 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822358 9.066345 8.400012 7.389379 26 C 8.938903 9.972424 10.310322 9.714110 8.695072 27 C 10.161166 11.131920 11.379112 10.738964 9.776893 28 C 10.400113 11.269753 11.346639 10.612506 9.732246 29 C 9.466691 10.272044 10.234265 9.428495 8.590213 30 C 8.145301 9.007752 9.037821 8.250183 7.342850 31 C 11.757841 12.579560 12.595324 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266693 8.466016 9.139052 8.772155 7.657691 38 H 8.977718 10.079481 10.555296 10.047940 8.986058 39 H 11.037513 12.032351 12.339942 11.742598 10.769501 40 H 9.884104 10.591987 10.414464 9.544377 8.797487 41 H 7.484909 8.279046 8.195788 7.334324 6.465825 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204155 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957463 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223320 6.563970 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931841 38 H 6.189519 4.830579 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899619 4.611858 3.394842 41 H 4.462722 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077343 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467318 6.788723 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669265 13.856632 12.833646 11.512449 33 H 9.611142 10.960856 11.502310 10.794609 9.422753 34 H 8.928021 10.205466 10.584659 9.764537 8.423519 35 H 11.150070 12.173088 12.087974 10.959488 9.817796 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250777 5.290064 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282701 9.431402 9.542930 8.529032 7.244377 43 H 7.790603 9.043847 9.407600 8.602465 7.276782 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573110 0.000000 35 H 13.293221 5.619044 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456749 9.351169 8.837697 11.423238 39 H 2.664813 14.566902 11.687093 11.013790 13.134830 40 H 2.667191 13.153030 11.410753 10.281917 11.082039 41 H 4.584259 10.742753 8.974730 7.876858 8.962874 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311462 4.945257 4.291012 0.000000 41 H 4.100973 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047878 8.449392 10.359976 8.868526 43 H 3.377195 6.095170 7.739817 9.860240 9.135333 41 42 43 41 H 0.000000 42 H 6.509007 0.000000 43 H 6.764789 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065320940 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713259938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2598 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2720 1648. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000604 -0.000000151 -0.000000366 2 9 -0.000001829 0.000001781 0.000000710 3 9 0.000000320 -0.000000004 0.000000128 4 8 -0.000001241 0.000000053 -0.000000458 5 1 -0.000001329 0.000000424 -0.000000196 6 7 -0.000002264 -0.000000176 -0.000001071 7 7 -0.000001120 -0.000000322 -0.000000745 8 7 -0.000001259 -0.000000434 -0.000000882 9 7 0.000000630 -0.000000191 0.000000095 10 7 0.000003488 -0.000000531 0.000000990 11 6 -0.000001753 -0.000000198 -0.000000870 12 6 -0.000001873 -0.000000356 -0.000001057 13 6 -0.000000703 -0.000000556 -0.000000739 14 6 -0.000000679 -0.000000025 -0.000000307 15 6 -0.000000679 0.000000449 0.000000120 16 6 -0.000001250 0.000000917 0.000000252 17 6 -0.000001295 0.000001357 0.000000591 18 6 -0.000000754 0.000001368 0.000000811 19 6 -0.000000212 0.000000939 0.000000658 20 6 -0.000000189 0.000000462 0.000000313 21 6 -0.000000040 -0.000000108 -0.000000118 22 6 0.000000038 -0.000000159 -0.000000110 23 6 -0.000000017 -0.000000252 -0.000000226 24 6 0.000000617 -0.000000265 0.000000057 25 6 0.000001225 -0.000000316 0.000000238 26 6 0.000001217 -0.000000410 0.000000163 27 6 0.000001796 -0.000000459 0.000000358 28 6 0.000002398 -0.000000428 0.000000637 29 6 0.000002413 -0.000000340 0.000000717 30 6 0.000001832 -0.000000285 0.000000512 31 6 0.000003002 -0.000000490 0.000000821 32 1 -0.000001850 -0.000000082 -0.000000821 33 1 -0.000002102 -0.000000393 -0.000001185 34 1 -0.000001689 0.000000933 0.000000076 35 1 -0.000000772 0.000001744 0.000001120 36 1 0.000000414 -0.000000135 0.000000059 37 1 -0.000000167 -0.000000274 -0.000000303 38 1 0.000000761 -0.000000437 -0.000000045 39 1 0.000001797 -0.000000535 0.000000296 40 1 0.000002871 -0.000000311 0.000000918 41 1 0.000001828 -0.000000212 0.000000571 42 1 -0.000000231 -0.000000700 -0.000000673 43 1 -0.000000748 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001012 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 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= 3.96D-11 DEPred=-2.29D-12 R=-1.73D+01 Trust test=-1.73D+01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.03402358D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33985 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 -0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 -0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06853 -0.00000 0.00000 -0.00003 -0.00003 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.341895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234392 5.337686 7.762973 2 9 0 -0.207801 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778002 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236918 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232494 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152258 9.184178 15.913784 11 6 0 4.902501 7.589924 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052142 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246373 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071462 6.440556 12.146417 27 6 0 0.704656 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737159 9.179106 12.527203 30 6 0 1.103393 8.694036 11.286658 31 6 0 0.155959 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644222 5.110471 3.323692 34 1 0 1.264713 6.266221 3.222203 35 1 0 -0.175287 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203410 5.376443 12.014762 39 1 0 0.550196 6.231383 14.212719 40 1 0 0.605556 10.239827 12.682328 41 1 0 1.261106 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239852 10 N 9.323482 14.581651 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398731 7.279534 7.192878 27 C 6.042411 11.987732 9.412370 8.616456 8.521823 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667669 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150676 7.641180 5.187370 5.075187 38 H 4.375172 10.844550 8.778132 7.119590 7.019207 39 H 6.725655 12.837996 10.434147 9.396028 9.285060 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941695 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853657 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129400 12.869560 20 C 4.924738 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760534 14.301561 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149165 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763832 11.956539 43 H 4.001486 3.235007 2.078149 4.640115 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245289 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263236 4.456834 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456630 10.036588 8.126100 7.271986 8.210276 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493369 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905813 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164357 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330594 40 H 12.350555 11.491283 9.156499 8.403661 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938891 9.972408 10.310306 9.714100 8.695067 27 C 10.161154 11.131905 11.379097 10.738953 9.776887 28 C 10.400108 11.269746 11.346633 10.612501 9.732243 29 C 9.466693 10.272048 10.234269 9.428497 8.590214 30 C 8.145306 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579553 12.595317 11.841703 11.014332 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977700 10.079458 10.555274 10.047925 8.986051 39 H 11.037497 12.032330 12.339921 11.742584 10.769494 40 H 9.884112 10.591998 10.414474 9.544383 8.797489 41 H 7.484922 8.279062 8.195804 7.334334 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929505 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189523 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856631 12.833642 11.512445 33 H 9.611150 10.960864 11.502313 10.794607 9.422751 34 H 8.928008 10.205455 10.584655 9.764541 8.423523 35 H 11.150051 12.173069 12.087965 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282712 9.431412 9.542931 8.529024 7.244368 43 H 7.790618 9.043860 9.407603 8.602458 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642658 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351183 8.837678 11.423211 39 H 2.664813 14.566908 11.687104 11.013773 13.134804 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449411 10.359991 8.868511 43 H 3.377195 6.095172 7.739842 9.860259 9.135319 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764770 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066179033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714118031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000027 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2543 365. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000601 -0.000000174 -0.000000386 2 9 -0.000001829 0.000001793 0.000000730 3 9 0.000000305 -0.000000008 0.000000118 4 8 -0.000001237 0.000000047 -0.000000472 5 1 -0.000001324 0.000000430 -0.000000193 6 7 -0.000002224 -0.000000196 -0.000001066 7 7 -0.000001152 -0.000000339 -0.000000742 8 7 -0.000001226 -0.000000445 -0.000000849 9 7 0.000000647 -0.000000204 0.000000108 10 7 0.000003487 -0.000000531 0.000000995 11 6 -0.000001750 -0.000000185 -0.000000875 12 6 -0.000001935 -0.000000336 -0.000001077 13 6 -0.000000676 -0.000000562 -0.000000745 14 6 -0.000000662 -0.000000063 -0.000000286 15 6 -0.000000712 0.000000512 0.000000082 16 6 -0.000001270 0.000000921 0.000000232 17 6 -0.000001276 0.000001345 0.000000581 18 6 -0.000000748 0.000001369 0.000000817 19 6 -0.000000192 0.000000888 0.000000680 20 6 -0.000000189 0.000000487 0.000000311 21 6 -0.000000042 -0.000000119 -0.000000098 22 6 0.000000043 -0.000000128 -0.000000109 23 6 -0.000000031 -0.000000236 -0.000000203 24 6 0.000000610 -0.000000255 0.000000034 25 6 0.000001227 -0.000000321 0.000000244 26 6 0.000001228 -0.000000406 0.000000169 27 6 0.000001813 -0.000000468 0.000000356 28 6 0.000002400 -0.000000429 0.000000624 29 6 0.000002400 -0.000000338 0.000000699 30 6 0.000001814 -0.000000281 0.000000518 31 6 0.000003000 -0.000000484 0.000000831 32 1 -0.000001849 -0.000000082 -0.000000826 33 1 -0.000002107 -0.000000391 -0.000001183 34 1 -0.000001687 0.000000934 0.000000077 35 1 -0.000000772 0.000001748 0.000001114 36 1 0.000000413 -0.000000135 0.000000055 37 1 -0.000000172 -0.000000277 -0.000000296 38 1 0.000000776 -0.000000438 -0.000000046 39 1 0.000001803 -0.000000533 0.000000300 40 1 0.000002865 -0.000000314 0.000000917 41 1 0.000001819 -0.000000215 0.000000569 42 1 -0.000000236 -0.000000696 -0.000000668 43 1 -0.000000753 -0.000000885 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001012 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= -4.41D-11 DEPred=-2.34D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.72368705D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 -0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 -0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 -0.00000 -0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 -0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.975706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050756 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549341 8.051935 2.318910 18 6 0 0.526659 9.444746 2.298545 19 6 0 1.345485 10.136884 3.167225 20 6 0 2.114419 9.440421 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071491 6.440558 12.146424 27 6 0 0.704687 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737131 9.179103 12.527198 30 6 0 1.103363 8.694034 11.286651 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644211 5.110464 3.323694 34 1 0 1.264710 6.266227 3.222198 35 1 0 -0.175274 9.935762 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203464 5.376448 12.014775 39 1 0 0.550251 6.231386 14.212734 40 1 0 0.605505 10.239821 12.682317 41 1 0 1.261054 9.371722 10.461039 42 1 0 4.739388 8.538932 5.022766 43 1 0 5.050556 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726401 4.190859 4.239853 10 N 9.323482 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962216 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853885 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525372 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521828 28 C 6.745811 12.197502 9.268762 9.106743 9.029346 29 C 6.300484 11.268450 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844578 8.778128 7.119590 7.019216 39 H 6.725655 12.838021 10.434144 9.396028 9.285068 40 H 7.133312 11.627276 8.204770 9.012854 8.976895 41 H 4.949786 9.352124 5.932659 6.575013 6.575282 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757315 9.499553 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665933 4.142966 2.547222 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155652 10.523688 9.440552 4.061913 5.615965 39 H 13.413384 12.575764 11.583502 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977195 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589729 12.147460 10.237249 9.412688 10.330602 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731696 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973396 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972423 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776892 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037821 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139052 8.772155 7.657691 38 H 8.977717 10.079479 10.555295 10.047939 8.986058 39 H 11.037512 12.032350 12.339941 11.742597 10.769500 40 H 9.884105 10.591988 10.414465 9.544378 8.797487 41 H 7.484911 8.279048 8.195790 7.334325 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960857 11.502310 10.794609 9.422753 34 H 8.928020 10.205465 10.584659 9.764538 8.423519 35 H 11.150069 12.173087 12.087973 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303602 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293221 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837696 11.423236 39 H 2.664813 14.566903 11.687094 11.013788 13.134828 40 H 2.667191 13.153030 11.410753 10.281918 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435670 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473342 42 H 2.672377 7.047879 8.449394 10.359978 8.868524 43 H 3.377195 6.095170 7.739819 9.860242 9.135332 41 42 43 41 H 0.000000 42 H 6.509006 0.000000 43 H 6.764787 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065372330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713311328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3317 2654. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000157 -0.000000370 2 9 -0.000001829 0.000001783 0.000000711 3 9 0.000000327 0.000000001 0.000000134 4 8 -0.000001236 0.000000057 -0.000000456 5 1 -0.000001333 0.000000422 -0.000000195 6 7 -0.000002263 -0.000000179 -0.000001080 7 7 -0.000001121 -0.000000334 -0.000000739 8 7 -0.000001258 -0.000000432 -0.000000882 9 7 0.000000632 -0.000000195 0.000000092 10 7 0.000003489 -0.000000533 0.000000987 11 6 -0.000001753 -0.000000193 -0.000000871 12 6 -0.000001874 -0.000000347 -0.000001048 13 6 -0.000000703 -0.000000559 -0.000000743 14 6 -0.000000675 -0.000000016 -0.000000318 15 6 -0.000000685 0.000000437 0.000000118 16 6 -0.000001247 0.000000925 0.000000254 17 6 -0.000001290 0.000001367 0.000000594 18 6 -0.000000753 0.000001363 0.000000815 19 6 -0.000000220 0.000000938 0.000000646 20 6 -0.000000196 0.000000453 0.000000311 21 6 -0.000000040 -0.000000108 -0.000000116 22 6 0.000000033 -0.000000157 -0.000000097 23 6 -0.000000019 -0.000000252 -0.000000222 24 6 0.000000620 -0.000000255 0.000000045 25 6 0.000001225 -0.000000314 0.000000238 26 6 0.000001218 -0.000000410 0.000000163 27 6 0.000001796 -0.000000462 0.000000360 28 6 0.000002398 -0.000000430 0.000000636 29 6 0.000002413 -0.000000338 0.000000712 30 6 0.000001832 -0.000000286 0.000000508 31 6 0.000002999 -0.000000486 0.000000831 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001185 34 1 -0.000001689 0.000000935 0.000000076 35 1 -0.000000769 0.000001743 0.000001122 36 1 0.000000414 -0.000000136 0.000000060 37 1 -0.000000167 -0.000000278 -0.000000301 38 1 0.000000762 -0.000000438 -0.000000045 39 1 0.000001798 -0.000000535 0.000000297 40 1 0.000002871 -0.000000310 0.000000918 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000231 -0.000000702 -0.000000672 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001012 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 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= 5.46D-12 DEPred=-1.98D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.65268624D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 -0.00000 1.84941 A27 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09278 A28 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A29 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 A30 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 A34 2.08922 -0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 0.00000 0.00000 0.00000 0.00000 2.12908 A36 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A37 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 A38 2.14532 -0.00000 0.00000 -0.00000 -0.00000 2.14532 A39 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A40 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A42 2.14251 0.00000 0.00000 0.00000 0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A45 2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D9 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D10 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D11 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D12 -0.01324 0.00000 0.00000 0.00000 0.00000 -0.01324 D13 -3.03648 0.00000 0.00000 0.00000 0.00000 -3.03648 D14 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D15 -3.12820 -0.00000 0.00000 -0.00000 -0.00000 -3.12820 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.12758 -0.00000 0.00000 -0.00000 -0.00000 -3.12758 D18 3.02687 -0.00000 0.00000 -0.00000 -0.00000 3.02687 D19 -0.11741 0.00000 0.00000 -0.00000 -0.00000 -0.11741 D20 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 D21 -0.35488 -0.00000 0.00000 -0.00000 -0.00000 -0.35488 D22 -2.44712 0.00000 0.00000 -0.00000 -0.00000 -2.44712 D23 -1.24491 -0.00000 0.00000 -0.00000 -0.00000 -1.24491 D24 2.93055 -0.00000 0.00000 -0.00000 -0.00000 2.93055 D25 0.83831 -0.00000 0.00000 -0.00000 -0.00000 0.83831 D26 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D27 -3.08212 -0.00000 0.00000 -0.00000 -0.00000 -3.08213 D28 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D29 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D30 1.21208 0.00000 0.00000 0.00000 0.00000 1.21208 D31 -0.88622 0.00000 0.00000 0.00000 0.00000 -0.88622 D32 -2.93951 0.00000 0.00000 0.00000 0.00000 -2.93951 D33 -2.99282 0.00000 0.00000 0.00000 0.00000 -2.99282 D34 1.19207 0.00000 0.00000 0.00000 0.00000 1.19207 D35 -0.86123 -0.00000 0.00000 0.00000 0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 0.00000 0.00000 -0.88946 D37 -2.98775 0.00000 0.00000 0.00000 0.00000 -2.98775 D38 1.24214 -0.00000 0.00000 0.00000 0.00000 1.24214 D39 -0.06791 -0.00000 0.00000 0.00000 0.00000 -0.06791 D40 -3.11973 -0.00000 0.00000 0.00000 0.00000 -3.11972 D41 1.95810 0.00000 0.00000 0.00000 0.00000 1.95810 D42 -1.09372 0.00000 0.00000 0.00000 0.00000 -1.09372 D43 -2.20511 0.00000 0.00000 0.00000 0.00000 -2.20511 D44 1.02625 0.00000 0.00000 0.00000 0.00000 1.02625 D45 0.09512 -0.00000 0.00000 -0.00000 -0.00000 0.09512 D46 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03039 D47 -1.96294 -0.00000 0.00000 -0.00000 -0.00000 -1.96295 D48 1.19473 -0.00000 0.00000 -0.00000 -0.00000 1.19473 D49 2.22630 -0.00000 0.00000 -0.00000 -0.00000 2.22629 D50 -0.89922 -0.00000 0.00000 -0.00000 -0.00000 -0.89922 D51 -3.08361 -0.00000 0.00000 -0.00000 -0.00000 -3.08361 D52 -0.00851 -0.00000 0.00000 -0.00000 -0.00000 -0.00851 D53 -0.02903 -0.00000 0.00000 -0.00000 -0.00000 -0.02903 D54 3.04608 -0.00000 0.00000 -0.00000 -0.00000 3.04608 D55 0.04680 0.00000 0.00000 0.00000 0.00000 0.04680 D56 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D57 -3.00633 0.00000 0.00000 0.00000 0.00000 -3.00633 D58 0.08409 0.00000 0.00000 0.00000 0.00000 0.08409 D59 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D60 -0.05981 -0.00000 0.00000 -0.00000 -0.00000 -0.05981 D61 0.05963 -0.00000 0.00000 -0.00000 -0.00000 0.05963 D62 -3.13741 -0.00000 0.00000 -0.00000 -0.00000 -3.13741 D63 -3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09437 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00003 -0.00003 0.06183 D81 0.07224 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-0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.870278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207801 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902501 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158665 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345474 10.136877 3.167226 20 6 0 2.114413 9.440417 4.052142 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440556 12.146417 27 6 0 0.704656 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737159 9.179106 12.527203 30 6 0 1.103392 8.694036 11.286658 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010955 8.109755 0.473427 33 1 0 4.644221 5.110470 3.323692 34 1 0 1.264713 6.266221 3.222203 35 1 0 -0.175287 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621457 4.624660 9.985580 38 1 0 1.203412 5.376443 12.014762 39 1 0 0.550198 6.231383 14.212720 40 1 0 0.605555 10.239826 12.682328 41 1 0 1.261105 9.371726 10.461051 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629709 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814865 8.398730 7.279534 7.192878 27 C 6.042411 11.987732 9.412370 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016084 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075187 38 H 4.375172 10.844551 8.778132 7.119590 7.019207 39 H 6.725655 12.837997 10.434146 9.396028 9.285060 40 H 7.133312 11.627289 8.204766 9.012854 8.976902 41 H 4.949786 9.352142 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686300 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870894 17 C 4.744898 4.273131 4.387959 6.599948 13.659967 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622164 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665931 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523699 9.440565 4.061915 5.615964 39 H 13.413391 12.575772 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742538 8.102373 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419466 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055301 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638966 9.592491 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193974 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364211 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776455 38 H 11.446822 9.881645 8.164356 7.315458 8.345301 39 H 13.589735 12.147469 10.237261 9.412690 10.330595 40 H 12.350555 11.491283 9.156499 8.403661 8.920466 41 H 9.916861 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970193 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605929 8.200547 7.762837 6.632992 24 C 6.523798 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972408 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379097 10.738954 9.776888 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466694 10.272048 10.234268 9.428497 8.590214 30 C 8.145306 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841703 11.014332 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079458 10.555274 10.047926 8.986051 39 H 11.037497 12.032330 12.339922 11.742584 10.769494 40 H 9.884112 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063486 5.010440 5.097939 4.185101 2.940282 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274488 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137989 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639514 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856631 12.833642 11.512445 33 H 9.611150 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423523 35 H 11.150052 12.173070 12.087966 10.959492 9.817802 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431412 9.542931 8.529024 7.244368 43 H 7.790618 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962892 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203978 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739842 9.860259 9.135320 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066088308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5714027308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000024 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2613 629. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2968 852. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000601 -0.000000171 -0.000000389 2 9 -0.000001830 0.000001791 0.000000727 3 9 0.000000299 -0.000000013 0.000000114 4 8 -0.000001239 0.000000044 -0.000000473 5 1 -0.000001323 0.000000431 -0.000000193 6 7 -0.000002227 -0.000000197 -0.000001065 7 7 -0.000001150 -0.000000335 -0.000000742 8 7 -0.000001227 -0.000000444 -0.000000855 9 7 0.000000646 -0.000000204 0.000000109 10 7 0.000003486 -0.000000530 0.000000997 11 6 -0.000001751 -0.000000184 -0.000000872 12 6 -0.000001932 -0.000000340 -0.000001075 13 6 -0.000000677 -0.000000561 -0.000000745 14 6 -0.000000664 -0.000000064 -0.000000287 15 6 -0.000000707 0.000000518 0.000000086 16 6 -0.000001270 0.000000918 0.000000232 17 6 -0.000001280 0.000001339 0.000000581 18 6 -0.000000747 0.000001373 0.000000816 19 6 -0.000000185 0.000000886 0.000000689 20 6 -0.000000182 0.000000494 0.000000312 21 6 -0.000000042 -0.000000115 -0.000000099 22 6 0.000000044 -0.000000131 -0.000000112 23 6 -0.000000031 -0.000000235 -0.000000200 24 6 0.000000610 -0.000000255 0.000000037 25 6 0.000001227 -0.000000322 0.000000243 26 6 0.000001228 -0.000000404 0.000000167 27 6 0.000001812 -0.000000464 0.000000356 28 6 0.000002399 -0.000000427 0.000000625 29 6 0.000002400 -0.000000341 0.000000703 30 6 0.000001814 -0.000000283 0.000000519 31 6 0.000003003 -0.000000487 0.000000822 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000933 0.000000077 35 1 -0.000000775 0.000001748 0.000001113 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000278 -0.000000296 38 1 0.000000775 -0.000000438 -0.000000046 39 1 0.000001804 -0.000000533 0.000000300 40 1 0.000002865 -0.000000315 0.000000917 41 1 0.000001819 -0.000000214 0.000000569 42 1 -0.000000236 -0.000000696 -0.000000668 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 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 0.000000008 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= -1.73D-11 DEPred=-1.87D-12 R= 9.24D+00 Trust test= 9.24D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.63147492D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 -0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 0.00000 0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 -0.00000 -0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 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D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.806901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549341 8.051934 2.318910 18 6 0 0.526659 9.444745 2.298545 19 6 0 1.345485 10.136883 3.167225 20 6 0 2.114419 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071491 6.440558 12.146424 27 6 0 0.704686 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737132 9.179103 12.527198 30 6 0 1.103364 8.694034 11.286652 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644212 5.110464 3.323694 34 1 0 1.264710 6.266227 3.222198 35 1 0 -0.175274 9.935761 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203464 5.376448 12.014775 39 1 0 0.550250 6.231386 14.212733 40 1 0 0.605506 10.239821 12.682317 41 1 0 1.261055 9.371722 10.461039 42 1 0 4.739388 8.538933 5.022766 43 1 0 5.050556 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726401 4.190859 4.239853 10 N 9.323482 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521828 28 C 6.745811 12.197502 9.268762 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687076 3.342788 34 H 4.735090 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844577 8.778128 7.119590 7.019216 39 H 6.725655 12.838021 10.434144 9.396028 9.285068 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932659 6.575013 6.575282 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757315 9.499553 8.751132 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155652 10.523689 9.440553 4.061913 5.615965 39 H 13.413384 12.575764 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489179 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681668 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589729 12.147460 10.237250 9.412688 10.330602 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776892 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977716 10.079479 10.555294 10.047938 8.986058 39 H 11.037511 12.032349 12.339940 11.742597 10.769500 40 H 9.884105 10.591988 10.414466 9.544378 8.797487 41 H 7.484911 8.279048 8.195790 7.334326 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825855 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205465 10.584658 9.764538 8.423519 35 H 11.150069 12.173086 12.087973 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293220 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837695 11.423236 39 H 2.664813 14.566903 11.687094 11.013788 13.134828 40 H 2.667191 13.153030 11.410753 10.281918 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203981 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449394 10.359978 8.868524 43 H 3.377195 6.095170 7.739820 9.860242 9.135332 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764787 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065396540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713335537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000024 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2787 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2151 1817. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000156 -0.000000369 2 9 -0.000001829 0.000001784 0.000000713 3 9 0.000000330 0.000000004 0.000000135 4 8 -0.000001234 0.000000059 -0.000000456 5 1 -0.000001334 0.000000421 -0.000000195 6 7 -0.000002263 -0.000000177 -0.000001082 7 7 -0.000001121 -0.000000337 -0.000000739 8 7 -0.000001257 -0.000000432 -0.000000879 9 7 0.000000633 -0.000000193 0.000000091 10 7 0.000003490 -0.000000533 0.000000985 11 6 -0.000001752 -0.000000194 -0.000000874 12 6 -0.000001875 -0.000000345 -0.000001048 13 6 -0.000000704 -0.000000561 -0.000000742 14 6 -0.000000674 -0.000000013 -0.000000320 15 6 -0.000000686 0.000000430 0.000000118 16 6 -0.000001247 0.000000928 0.000000253 17 6 -0.000001287 0.000001371 0.000000595 18 6 -0.000000752 0.000001359 0.000000817 19 6 -0.000000224 0.000000940 0.000000640 20 6 -0.000000200 0.000000450 0.000000312 21 6 -0.000000040 -0.000000108 -0.000000116 22 6 0.000000032 -0.000000158 -0.000000096 23 6 -0.000000019 -0.000000253 -0.000000223 24 6 0.000000619 -0.000000255 0.000000045 25 6 0.000001225 -0.000000313 0.000000239 26 6 0.000001219 -0.000000411 0.000000163 27 6 0.000001797 -0.000000465 0.000000359 28 6 0.000002399 -0.000000431 0.000000635 29 6 0.000002413 -0.000000336 0.000000709 30 6 0.000001832 -0.000000286 0.000000507 31 6 0.000002996 -0.000000483 0.000000839 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000936 0.000000075 35 1 -0.000000768 0.000001742 0.000001123 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000167 -0.000000278 -0.000000300 38 1 0.000000762 -0.000000438 -0.000000045 39 1 0.000001798 -0.000000535 0.000000298 40 1 0.000002870 -0.000000310 0.000000918 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 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= 1.96D-11 DEPred=-1.81D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.56180410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 -0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 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2.01261 -0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 0.00000 0.00000 -0.00000 -0.00000 1.96763 A47 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A48 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A49 1.95076 -0.00000 0.00000 0.00000 0.00000 1.95076 A50 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23147 A52 1.99564 -0.00000 0.00000 -0.00000 -0.00000 1.99564 A53 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A54 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A55 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A56 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A57 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A58 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A59 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A60 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A61 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A62 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A63 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 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-3.10126 0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00003 -0.00003 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00002 -0.00002 0.06183 D81 0.07224 -0.00000 0.00000 -0.00003 -0.00003 0.07221 D82 -3.06854 -0.00000 0.00000 -0.00003 -0.00003 -3.06856 D83 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D84 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D90 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13565 0.00000 0.00000 0.00000 0.00000 3.13566 D94 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D99 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.716212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359439 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833366 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239443 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050763 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318915 18 6 0 0.526649 9.444736 2.298549 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659225 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071463 6.440556 12.146417 27 6 0 0.704657 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203413 5.376444 12.014763 39 1 0 0.550199 6.231383 14.212720 40 1 0 0.605554 10.239826 12.682328 41 1 0 1.261104 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050561 6.842225 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496965 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841934 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349662 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332988 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504366 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099928 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844552 8.778132 7.119590 7.019207 39 H 6.725655 12.837998 10.434146 9.396028 9.285061 40 H 7.133312 11.627289 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932655 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936373 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634641 19 C 5.504071 3.999282 4.453252 6.129401 12.869560 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461616 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523698 9.440564 4.061915 5.615964 39 H 13.413391 12.575771 11.583512 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598974 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126100 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881645 8.164356 7.315458 8.345301 39 H 13.589735 12.147468 10.237260 9.412690 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731683 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067879 5.468177 4.272723 23 C 6.412590 7.605930 8.200547 7.762837 6.632992 24 C 6.523799 7.609643 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310307 9.714100 8.695067 27 C 10.161155 11.131905 11.379098 10.738954 9.776888 28 C 10.400108 11.269747 11.346633 10.612501 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014332 32 H 4.716272 4.828583 5.022175 4.980113 4.792475 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339922 11.742585 10.769494 40 H 9.884112 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279062 8.195803 7.334334 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085111 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205455 10.584655 9.764541 8.423523 35 H 11.150052 12.173070 12.087966 10.959492 9.817801 36 H 6.237207 7.306140 7.293621 6.204545 4.908581 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244369 43 H 7.790617 9.043860 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293212 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837679 11.423212 39 H 2.664813 14.566907 11.687103 11.013774 13.134805 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876871 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739841 9.860258 9.135320 41 42 43 41 H 0.000000 42 H 6.508989 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066036561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713975562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1695 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3176 987. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000170 -0.000000391 2 9 -0.000001830 0.000001791 0.000000725 3 9 0.000000297 -0.000000015 0.000000114 4 8 -0.000001240 0.000000043 -0.000000473 5 1 -0.000001322 0.000000432 -0.000000193 6 7 -0.000002228 -0.000000198 -0.000001064 7 7 -0.000001150 -0.000000332 -0.000000742 8 7 -0.000001227 -0.000000444 -0.000000858 9 7 0.000000645 -0.000000203 0.000000108 10 7 0.000003485 -0.000000530 0.000000998 11 6 -0.000001751 -0.000000184 -0.000000870 12 6 -0.000001932 -0.000000342 -0.000001075 13 6 -0.000000678 -0.000000560 -0.000000746 14 6 -0.000000664 -0.000000063 -0.000000287 15 6 -0.000000705 0.000000519 0.000000088 16 6 -0.000001271 0.000000916 0.000000233 17 6 -0.000001282 0.000001337 0.000000580 18 6 -0.000000747 0.000001375 0.000000815 19 6 -0.000000183 0.000000885 0.000000692 20 6 -0.000000180 0.000000496 0.000000310 21 6 -0.000000042 -0.000000114 -0.000000099 22 6 0.000000044 -0.000000132 -0.000000113 23 6 -0.000000031 -0.000000234 -0.000000199 24 6 0.000000610 -0.000000256 0.000000039 25 6 0.000001227 -0.000000322 0.000000243 26 6 0.000001228 -0.000000404 0.000000168 27 6 0.000001811 -0.000000461 0.000000357 28 6 0.000002399 -0.000000426 0.000000626 29 6 0.000002400 -0.000000343 0.000000706 30 6 0.000001814 -0.000000283 0.000000520 31 6 0.000003005 -0.000000490 0.000000817 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000077 35 1 -0.000000775 0.000001749 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000278 -0.000000296 38 1 0.000000775 -0.000000438 -0.000000046 39 1 0.000001804 -0.000000533 0.000000299 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000214 0.000000569 42 1 -0.000000236 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000886 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000008 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= -4.55D-11 DEPred=-1.72D-12 R= 2.65D+01 Trust test= 2.65D+01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.57006413D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 -0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 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=-1.704948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234382 5.337686 7.762971 2 9 0 -0.207796 7.359452 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549341 8.051934 2.318910 18 6 0 0.526659 9.444745 2.298545 19 6 0 1.345485 10.136883 3.167225 20 6 0 2.114419 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071491 6.440558 12.146424 27 6 0 0.704686 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737132 9.179103 12.527198 30 6 0 1.103364 8.694034 11.286652 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644212 5.110464 3.323694 34 1 0 1.264710 6.266227 3.222199 35 1 0 -0.175274 9.935761 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203463 5.376448 12.014775 39 1 0 0.550250 6.231386 14.212733 40 1 0 0.605506 10.239821 12.682317 41 1 0 1.261055 9.371722 10.461039 42 1 0 4.739388 8.538933 5.022766 43 1 0 5.050556 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726401 4.190859 4.239853 10 N 9.323482 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814883 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521828 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844577 8.778128 7.119590 7.019216 39 H 6.725655 12.838021 10.434144 9.396028 9.285068 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932659 6.575013 6.575282 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441271 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757314 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155652 10.523689 9.440553 4.061913 5.615965 39 H 13.413384 12.575764 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714334 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589729 12.147460 10.237250 9.412688 10.330602 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310321 9.714110 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776892 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977716 10.079479 10.555294 10.047938 8.986058 39 H 11.037511 12.032349 12.339940 11.742597 10.769500 40 H 9.884105 10.591988 10.414466 9.544378 8.797487 41 H 7.484911 8.279048 8.195790 7.334326 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205465 10.584658 9.764538 8.423519 35 H 11.150069 12.173086 12.087973 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293220 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837695 11.423236 39 H 2.664813 14.566903 11.687094 11.013788 13.134827 40 H 2.667191 13.153030 11.410753 10.281919 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449394 10.359978 8.868524 43 H 3.377195 6.095170 7.739820 9.860242 9.135331 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764787 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065409674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713348671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2008 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1695 219. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000157 -0.000000368 2 9 -0.000001829 0.000001784 0.000000713 3 9 0.000000332 0.000000005 0.000000135 4 8 -0.000001233 0.000000059 -0.000000456 5 1 -0.000001334 0.000000421 -0.000000194 6 7 -0.000002262 -0.000000177 -0.000001083 7 7 -0.000001122 -0.000000339 -0.000000739 8 7 -0.000001256 -0.000000432 -0.000000877 9 7 0.000000633 -0.000000193 0.000000091 10 7 0.000003490 -0.000000534 0.000000984 11 6 -0.000001752 -0.000000194 -0.000000876 12 6 -0.000001876 -0.000000343 -0.000001048 13 6 -0.000000704 -0.000000561 -0.000000742 14 6 -0.000000674 -0.000000012 -0.000000321 15 6 -0.000000687 0.000000429 0.000000118 16 6 -0.000001247 0.000000929 0.000000252 17 6 -0.000001285 0.000001372 0.000000595 18 6 -0.000000752 0.000001357 0.000000817 19 6 -0.000000225 0.000000941 0.000000639 20 6 -0.000000203 0.000000449 0.000000312 21 6 -0.000000041 -0.000000108 -0.000000116 22 6 0.000000032 -0.000000158 -0.000000096 23 6 -0.000000019 -0.000000253 -0.000000223 24 6 0.000000619 -0.000000255 0.000000044 25 6 0.000001225 -0.000000313 0.000000239 26 6 0.000001219 -0.000000412 0.000000163 27 6 0.000001798 -0.000000468 0.000000359 28 6 0.000002399 -0.000000431 0.000000634 29 6 0.000002414 -0.000000334 0.000000707 30 6 0.000001832 -0.000000286 0.000000506 31 6 0.000002995 -0.000000481 0.000000843 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000936 0.000000075 35 1 -0.000000768 0.000001742 0.000001124 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000167 -0.000000278 -0.000000300 38 1 0.000000762 -0.000000438 -0.000000045 39 1 0.000001798 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 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= 4.64D-11 DEPred=-1.70D-12 R=-2.72D+01 Trust test=-2.72D+01 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.51084928D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00002 -0.00002 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00002 -0.00002 0.06184 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.635202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359440 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833365 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509920 7 7 0 4.811942 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318914 18 6 0 0.526649 9.444736 2.298548 19 6 0 1.345475 10.136877 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783849 5.497918 9.376052 24 6 0 1.659224 6.840549 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071464 6.440556 12.146417 27 6 0 0.704658 6.915507 13.391572 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737158 9.179106 12.527203 30 6 0 1.103391 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935749 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203414 5.376444 12.014763 39 1 0 0.550200 6.231383 14.212720 40 1 0 0.605553 10.239826 12.682327 41 1 0 1.261103 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050560 6.842224 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649216 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349663 24 C 2.556178 8.525366 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844552 8.778132 7.119590 7.019207 39 H 6.725655 12.837998 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932656 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099399 4.204245 3.501431 30 C 10.757312 9.499548 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155661 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638879 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164356 7.315457 8.345302 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350555 11.491284 9.156499 8.403661 8.920466 41 H 9.916862 9.034381 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650864 6.067880 5.468177 4.272723 23 C 6.412590 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825340 8.822352 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310307 9.714101 8.695067 27 C 10.161155 11.131906 11.379098 10.738954 9.776888 28 C 10.400109 11.269747 11.346633 10.612501 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007758 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014332 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139047 8.772152 7.657689 38 H 8.977701 10.079459 10.555275 10.047926 8.986052 39 H 11.037498 12.032331 12.339923 11.742585 10.769494 40 H 9.884111 10.591997 10.414474 9.544383 8.797489 41 H 7.484921 8.279061 8.195803 7.334333 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705439 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910484 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432398 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205456 10.584655 9.764541 8.423523 35 H 11.150053 12.173070 12.087966 10.959492 9.817801 36 H 6.237207 7.306140 7.293621 6.204545 4.908582 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244369 43 H 7.790617 9.043859 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822333 37 H 6.581018 10.682492 7.331703 6.968878 10.060726 38 H 4.567524 12.456757 9.351182 8.837680 11.423213 39 H 2.664813 14.566907 11.687103 11.013775 13.134806 40 H 2.667191 13.153023 11.410748 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876870 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783308 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449410 10.359990 8.868512 43 H 3.377195 6.095172 7.739841 9.860258 9.135320 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764771 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6066008887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713947888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2008 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3440 1157. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000169 -0.000000391 2 9 -0.000001830 0.000001791 0.000000725 3 9 0.000000297 -0.000000015 0.000000114 4 8 -0.000001240 0.000000042 -0.000000474 5 1 -0.000001323 0.000000431 -0.000000193 6 7 -0.000002228 -0.000000198 -0.000001064 7 7 -0.000001150 -0.000000331 -0.000000742 8 7 -0.000001227 -0.000000443 -0.000000859 9 7 0.000000645 -0.000000203 0.000000107 10 7 0.000003485 -0.000000530 0.000000999 11 6 -0.000001752 -0.000000184 -0.000000869 12 6 -0.000001931 -0.000000342 -0.000001075 13 6 -0.000000679 -0.000000560 -0.000000746 14 6 -0.000000664 -0.000000062 -0.000000287 15 6 -0.000000704 0.000000517 0.000000089 16 6 -0.000001270 0.000000916 0.000000233 17 6 -0.000001282 0.000001337 0.000000581 18 6 -0.000000747 0.000001376 0.000000815 19 6 -0.000000183 0.000000885 0.000000692 20 6 -0.000000180 0.000000496 0.000000309 21 6 -0.000000043 -0.000000113 -0.000000100 22 6 0.000000044 -0.000000133 -0.000000113 23 6 -0.000000031 -0.000000235 -0.000000200 24 6 0.000000610 -0.000000256 0.000000039 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001228 -0.000000404 0.000000168 27 6 0.000001811 -0.000000459 0.000000357 28 6 0.000002399 -0.000000426 0.000000626 29 6 0.000002400 -0.000000344 0.000000708 30 6 0.000001814 -0.000000282 0.000000521 31 6 0.000003006 -0.000000491 0.000000814 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001749 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000278 -0.000000296 38 1 0.000000775 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000299 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001819 -0.000000214 0.000000569 42 1 -0.000000235 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000887 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000008 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= -2.73D-12 DEPred=-1.64D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.50253816D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00003 0.07224 D82 -3.06856 0.00000 0.00000 0.00003 0.00003 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.619291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234383 5.337686 7.762971 2 9 0 -0.207796 7.359451 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552737 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509251 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549341 8.051934 2.318910 18 6 0 0.526659 9.444745 2.298545 19 6 0 1.345484 10.136883 3.167225 20 6 0 2.114419 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071491 6.440558 12.146424 27 6 0 0.704686 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737132 9.179103 12.527198 30 6 0 1.103364 8.694034 11.286652 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644212 5.110464 3.323694 34 1 0 1.264710 6.266227 3.222199 35 1 0 -0.175274 9.935761 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203463 5.376448 12.014775 39 1 0 0.550250 6.231386 14.212733 40 1 0 0.605507 10.239822 12.682317 41 1 0 1.261055 9.371722 10.461039 42 1 0 4.739388 8.538933 5.022766 43 1 0 5.050556 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726401 4.190859 4.239853 10 N 9.323482 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115623 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814882 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521828 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687075 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844577 8.778128 7.119590 7.019216 39 H 6.725655 12.838020 10.434144 9.396028 9.285068 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932659 6.575013 6.575282 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659974 18 C 5.447328 4.458820 4.869540 6.839215 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757314 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155652 10.523689 9.440553 4.061913 5.615965 39 H 13.413384 12.575764 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692622 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126091 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589729 12.147460 10.237250 9.412688 10.330601 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310321 9.714109 8.695072 27 C 10.161165 11.131919 11.379111 10.738963 9.776892 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977716 10.079479 10.555294 10.047938 8.986058 39 H 11.037511 12.032349 12.339940 11.742597 10.769500 40 H 9.884105 10.591988 10.414466 9.544378 8.797487 41 H 7.484911 8.279048 8.195791 7.334326 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205465 10.584658 9.764538 8.423519 35 H 11.150069 12.173086 12.087973 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431403 9.542930 8.529031 7.244376 43 H 7.790604 9.043848 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293220 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837695 11.423236 39 H 2.664813 14.566903 11.687094 11.013788 13.134827 40 H 2.667191 13.153030 11.410753 10.281919 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962876 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449394 10.359978 8.868524 43 H 3.377195 6.095170 7.739820 9.860242 9.135331 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764787 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065420464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713359460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000022 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3341 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3199 1000. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000157 -0.000000368 2 9 -0.000001829 0.000001784 0.000000714 3 9 0.000000332 0.000000005 0.000000135 4 8 -0.000001233 0.000000059 -0.000000456 5 1 -0.000001334 0.000000421 -0.000000194 6 7 -0.000002262 -0.000000176 -0.000001083 7 7 -0.000001122 -0.000000340 -0.000000740 8 7 -0.000001256 -0.000000433 -0.000000875 9 7 0.000000633 -0.000000194 0.000000092 10 7 0.000003490 -0.000000534 0.000000984 11 6 -0.000001752 -0.000000194 -0.000000877 12 6 -0.000001876 -0.000000343 -0.000001048 13 6 -0.000000704 -0.000000562 -0.000000742 14 6 -0.000000674 -0.000000012 -0.000000321 15 6 -0.000000688 0.000000429 0.000000118 16 6 -0.000001248 0.000000929 0.000000252 17 6 -0.000001285 0.000001372 0.000000595 18 6 -0.000000752 0.000001357 0.000000817 19 6 -0.000000225 0.000000941 0.000000639 20 6 -0.000000204 0.000000449 0.000000313 21 6 -0.000000041 -0.000000108 -0.000000116 22 6 0.000000032 -0.000000158 -0.000000095 23 6 -0.000000020 -0.000000253 -0.000000223 24 6 0.000000619 -0.000000255 0.000000044 25 6 0.000001225 -0.000000313 0.000000239 26 6 0.000001219 -0.000000412 0.000000163 27 6 0.000001798 -0.000000469 0.000000359 28 6 0.000002399 -0.000000431 0.000000634 29 6 0.000002414 -0.000000333 0.000000706 30 6 0.000001832 -0.000000286 0.000000506 31 6 0.000002995 -0.000000481 0.000000845 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000936 0.000000075 35 1 -0.000000768 0.000001742 0.000001124 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000167 -0.000000278 -0.000000300 38 1 0.000000762 -0.000000438 -0.000000045 39 1 0.000001798 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 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= 1.23D-11 DEPred=-1.62D-12 R=-7.58D+00 Trust test=-7.58D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.45167804D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00002 -0.00002 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00002 -0.00002 0.06184 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.561607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359440 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833365 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811942 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255834 17 6 0 0.549336 8.051925 2.318914 18 6 0 0.526650 9.444736 2.298548 19 6 0 1.345475 10.136878 3.167226 20 6 0 2.114414 9.440417 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783848 5.497918 9.376052 24 6 0 1.659224 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071464 6.440556 12.146417 27 6 0 0.704658 6.915507 13.391573 28 6 0 0.535425 8.288954 13.586160 29 6 0 0.737157 9.179106 12.527203 30 6 0 1.103390 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473427 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935750 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203415 5.376444 12.014763 39 1 0 0.550201 6.231383 14.212721 40 1 0 0.605552 10.239826 12.682327 41 1 0 1.261102 9.371725 10.461050 42 1 0 4.739387 8.538939 5.022764 43 1 0 5.050560 6.842224 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649217 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703976 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384746 6.577339 4.416873 4.349663 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814866 8.398730 7.279534 7.192878 27 C 6.042411 11.987733 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196853 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844553 8.778132 7.119590 7.019208 39 H 6.725655 12.837999 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932656 6.575014 6.575290 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815584 10.099400 4.204245 3.501431 30 C 10.757312 9.499549 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155660 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606744 11.149166 10.543070 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712945 11.355743 9.360290 8.528434 9.402715 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906536 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164356 7.315457 8.345302 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350556 11.491284 9.156500 8.403661 8.920466 41 H 9.916862 9.034382 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650865 6.067880 5.468177 4.272723 23 C 6.412591 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825340 8.822353 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310308 9.714101 8.695067 27 C 10.161155 11.131906 11.379098 10.738954 9.776888 28 C 10.400109 11.269747 11.346633 10.612502 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007757 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014333 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139048 8.772152 7.657689 38 H 8.977702 10.079459 10.555276 10.047926 8.986052 39 H 11.037498 12.032332 12.339923 11.742585 10.769494 40 H 9.884111 10.591997 10.414473 9.544383 8.797489 41 H 7.484921 8.279061 8.195803 7.334333 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102285 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718661 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705438 7.293080 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057906 9.137990 8.878776 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794607 9.422751 34 H 8.928009 10.205456 10.584655 9.764541 8.423523 35 H 11.150053 12.173071 12.087966 10.959492 9.817801 36 H 6.237206 7.306140 7.293621 6.204545 4.908582 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244369 43 H 7.790617 9.043859 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921892 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968878 10.060726 38 H 4.567524 12.456756 9.351181 8.837680 11.423213 39 H 2.664813 14.566907 11.687103 11.013775 13.134806 40 H 2.667191 13.153023 11.410749 10.281926 11.082051 41 H 4.584259 10.742745 8.974723 7.876870 8.962891 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311466 4.945257 4.291012 0.000000 41 H 4.100967 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449409 10.359990 8.868512 43 H 3.377195 6.095172 7.739840 9.860258 9.135320 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764772 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065992803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713931804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000022 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2830. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3024 2932. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3196 994. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000169 -0.000000391 2 9 -0.000001830 0.000001791 0.000000725 3 9 0.000000298 -0.000000014 0.000000115 4 8 -0.000001240 0.000000042 -0.000000474 5 1 -0.000001323 0.000000431 -0.000000193 6 7 -0.000002229 -0.000000199 -0.000001064 7 7 -0.000001150 -0.000000330 -0.000000742 8 7 -0.000001227 -0.000000443 -0.000000861 9 7 0.000000645 -0.000000203 0.000000107 10 7 0.000003485 -0.000000530 0.000000998 11 6 -0.000001752 -0.000000184 -0.000000868 12 6 -0.000001931 -0.000000343 -0.000001074 13 6 -0.000000679 -0.000000560 -0.000000746 14 6 -0.000000664 -0.000000061 -0.000000288 15 6 -0.000000704 0.000000516 0.000000089 16 6 -0.000001270 0.000000916 0.000000234 17 6 -0.000001282 0.000001338 0.000000581 18 6 -0.000000748 0.000001376 0.000000816 19 6 -0.000000184 0.000000885 0.000000691 20 6 -0.000000180 0.000000496 0.000000307 21 6 -0.000000043 -0.000000113 -0.000000100 22 6 0.000000044 -0.000000133 -0.000000113 23 6 -0.000000030 -0.000000235 -0.000000200 24 6 0.000000610 -0.000000256 0.000000039 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001228 -0.000000404 0.000000169 27 6 0.000001810 -0.000000458 0.000000357 28 6 0.000002399 -0.000000426 0.000000627 29 6 0.000002400 -0.000000345 0.000000709 30 6 0.000001814 -0.000000282 0.000000521 31 6 0.000003006 -0.000000491 0.000000813 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000296 38 1 0.000000775 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000299 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001820 -0.000000214 0.000000569 42 1 -0.000000235 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000887 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000008 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= -4.73D-11 DEPred=-1.56D-12 R= 3.03D+01 Trust test= 3.03D+01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.42666993D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 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0.00002 0.07224 D82 -3.06856 0.00000 0.00000 0.00002 0.00002 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.533666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234383 5.337686 7.762971 2 9 0 -0.207796 7.359451 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552736 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509252 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549341 8.051934 2.318910 18 6 0 0.526658 9.444745 2.298545 19 6 0 1.345484 10.136883 3.167225 20 6 0 2.114419 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071490 6.440558 12.146424 27 6 0 0.704686 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737132 9.179103 12.527198 30 6 0 1.103364 8.694034 11.286652 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644212 5.110464 3.323694 34 1 0 1.264710 6.266227 3.222199 35 1 0 -0.175274 9.935761 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203463 5.376447 12.014775 39 1 0 0.550250 6.231386 14.212733 40 1 0 0.605507 10.239822 12.682318 41 1 0 1.261056 9.371722 10.461039 42 1 0 4.739388 8.538933 5.022766 43 1 0 5.050556 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726401 4.190859 4.239853 10 N 9.323482 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115624 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814882 8.398729 7.279534 7.192883 27 C 6.042411 11.987749 9.412368 8.616456 8.521828 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969846 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687076 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844577 8.778128 7.119590 7.019216 39 H 6.725655 12.838020 10.434144 9.396028 9.285067 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932659 6.575013 6.575282 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659973 18 C 5.447328 4.458820 4.869540 6.839215 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757314 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316183 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859629 7.686007 3.330747 7.686276 38 H 11.155653 10.523689 9.440553 4.061913 5.615965 39 H 13.413384 12.575764 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126092 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704447 7.910418 8.548422 30 C 10.638970 9.592494 7.365545 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446813 9.881634 8.164342 7.315455 8.345309 39 H 13.589729 12.147460 10.237250 9.412688 10.330601 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310321 9.714109 8.695072 27 C 10.161165 11.131918 11.379111 10.738963 9.776892 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579560 12.595324 11.841709 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977716 10.079479 10.555294 10.047938 8.986058 39 H 11.037511 12.032349 12.339940 11.742597 10.769500 40 H 9.884105 10.591988 10.414466 9.544378 8.797487 41 H 7.484911 8.279048 8.195791 7.334326 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878782 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273397 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205465 10.584658 9.764538 8.423519 35 H 11.150069 12.173086 12.087973 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431403 9.542930 8.529031 7.244376 43 H 7.790605 9.043849 9.407600 8.602464 7.276781 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293220 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351170 8.837695 11.423236 39 H 2.664813 14.566903 11.687094 11.013788 13.134827 40 H 2.667191 13.153030 11.410753 10.281919 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962877 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449394 10.359978 8.868524 43 H 3.377195 6.095170 7.739820 9.860242 9.135331 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764787 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065430671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713369668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000022 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3440 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2492 1709. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000157 -0.000000368 2 9 -0.000001829 0.000001784 0.000000714 3 9 0.000000332 0.000000004 0.000000134 4 8 -0.000001233 0.000000058 -0.000000456 5 1 -0.000001334 0.000000421 -0.000000194 6 7 -0.000002261 -0.000000176 -0.000001083 7 7 -0.000001123 -0.000000340 -0.000000740 8 7 -0.000001255 -0.000000433 -0.000000875 9 7 0.000000633 -0.000000194 0.000000092 10 7 0.000003490 -0.000000534 0.000000984 11 6 -0.000001752 -0.000000194 -0.000000877 12 6 -0.000001877 -0.000000342 -0.000001048 13 6 -0.000000703 -0.000000562 -0.000000742 14 6 -0.000000674 -0.000000013 -0.000000320 15 6 -0.000000688 0.000000431 0.000000118 16 6 -0.000001248 0.000000929 0.000000251 17 6 -0.000001285 0.000001372 0.000000594 18 6 -0.000000752 0.000001357 0.000000816 19 6 -0.000000224 0.000000941 0.000000640 20 6 -0.000000204 0.000000450 0.000000313 21 6 -0.000000041 -0.000000108 -0.000000115 22 6 0.000000032 -0.000000158 -0.000000095 23 6 -0.000000020 -0.000000253 -0.000000223 24 6 0.000000619 -0.000000255 0.000000044 25 6 0.000001225 -0.000000313 0.000000239 26 6 0.000001219 -0.000000412 0.000000163 27 6 0.000001798 -0.000000469 0.000000359 28 6 0.000002399 -0.000000431 0.000000634 29 6 0.000002414 -0.000000333 0.000000706 30 6 0.000001832 -0.000000286 0.000000506 31 6 0.000002995 -0.000000480 0.000000845 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000936 0.000000075 35 1 -0.000000768 0.000001742 0.000001124 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000167 -0.000000278 -0.000000300 38 1 0.000000762 -0.000000438 -0.000000045 39 1 0.000001798 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000893 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 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= -1.82D-12 DEPred=-1.53D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.38205152D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00002 -0.00002 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00002 -0.00002 0.06184 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 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=-1.483047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234391 5.337686 7.762973 2 9 0 -0.207800 7.359440 1.446863 3 9 0 3.021740 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833365 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811942 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509257 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255833 17 6 0 0.549336 8.051925 2.318914 18 6 0 0.526650 9.444737 2.298548 19 6 0 1.345475 10.136878 3.167226 20 6 0 2.114414 9.440418 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783848 5.497919 9.376052 24 6 0 1.659224 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071465 6.440556 12.146417 27 6 0 0.704659 6.915507 13.391573 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737157 9.179106 12.527203 30 6 0 1.103390 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473428 33 1 0 4.644221 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935750 1.632003 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203416 5.376444 12.014763 39 1 0 0.550202 6.231383 14.212721 40 1 0 0.605551 10.239826 12.682327 41 1 0 1.261101 9.371725 10.461050 42 1 0 4.739387 8.538938 5.022764 43 1 0 5.050560 6.842224 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422270 4.155346 4.672535 7 N 6.496964 5.214899 3.451001 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649217 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268505 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045862 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652003 4.164047 2.855207 2.971540 23 C 1.682465 8.384747 6.577339 4.416873 4.349663 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814867 8.398730 7.279534 7.192878 27 C 6.042411 11.987734 9.412369 8.616456 8.521824 28 C 6.745811 12.197496 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196854 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687077 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844553 8.778132 7.119590 7.019208 39 H 6.725655 12.837999 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352141 5.932656 6.575014 6.575289 42 H 4.902221 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604964 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815585 10.099400 4.204245 3.501431 30 C 10.757312 9.499549 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099562 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155660 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606745 11.149166 10.543071 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712945 11.355743 9.360289 8.528434 9.402716 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365539 6.540515 7.221709 31 C 14.322544 13.186877 10.991160 10.203523 10.906537 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164355 7.315457 8.345302 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350556 11.491284 9.156500 8.403661 8.920466 41 H 9.916862 9.034382 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650865 6.067880 5.468177 4.272723 23 C 6.412591 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825340 8.822353 9.066339 8.400008 7.389377 26 C 8.938892 9.972409 10.310308 9.714101 8.695067 27 C 10.161156 11.131906 11.379098 10.738954 9.776888 28 C 10.400109 11.269747 11.346633 10.612502 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007757 9.037825 8.250186 7.342851 31 C 11.757836 12.579554 12.595318 11.841704 11.014333 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139048 8.772152 7.657689 38 H 8.977702 10.079460 10.555276 10.047927 8.986052 39 H 11.037499 12.032332 12.339923 11.742585 10.769495 40 H 9.884111 10.591997 10.414473 9.544382 8.797489 41 H 7.484921 8.279061 8.195802 7.334333 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957465 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641714 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057907 9.137990 8.878777 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462718 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502313 10.794607 9.422751 34 H 8.928010 10.205456 10.584655 9.764541 8.423523 35 H 11.150053 12.173071 12.087966 10.959491 9.817801 36 H 6.237206 7.306140 7.293621 6.204546 4.908582 37 H 2.875619 4.205863 5.250780 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282711 9.431411 9.542931 8.529024 7.244369 43 H 7.790617 9.043859 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968878 10.060726 38 H 4.567524 12.456756 9.351181 8.837680 11.423214 39 H 2.664813 14.566907 11.687103 11.013775 13.134806 40 H 2.667191 13.153023 11.410749 10.281926 11.082050 41 H 4.584259 10.742745 8.974723 7.876870 8.962890 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589028 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311465 4.945257 4.291012 0.000000 41 H 4.100968 4.784408 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449409 10.359989 8.868513 43 H 3.377195 6.095172 7.739840 9.860258 9.135321 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764772 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065982160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713921161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000022 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2343 1486. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2956 2920. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000169 -0.000000391 2 9 -0.000001830 0.000001791 0.000000725 3 9 0.000000298 -0.000000014 0.000000116 4 8 -0.000001240 0.000000043 -0.000000473 5 1 -0.000001323 0.000000431 -0.000000193 6 7 -0.000002229 -0.000000198 -0.000001064 7 7 -0.000001149 -0.000000330 -0.000000742 8 7 -0.000001227 -0.000000443 -0.000000861 9 7 0.000000645 -0.000000202 0.000000106 10 7 0.000003485 -0.000000530 0.000000998 11 6 -0.000001752 -0.000000184 -0.000000868 12 6 -0.000001930 -0.000000343 -0.000001074 13 6 -0.000000679 -0.000000560 -0.000000746 14 6 -0.000000664 -0.000000060 -0.000000288 15 6 -0.000000704 0.000000514 0.000000089 16 6 -0.000001270 0.000000917 0.000000234 17 6 -0.000001282 0.000001338 0.000000581 18 6 -0.000000748 0.000001377 0.000000816 19 6 -0.000000185 0.000000885 0.000000691 20 6 -0.000000180 0.000000495 0.000000307 21 6 -0.000000042 -0.000000113 -0.000000101 22 6 0.000000044 -0.000000133 -0.000000113 23 6 -0.000000030 -0.000000236 -0.000000200 24 6 0.000000610 -0.000000256 0.000000040 25 6 0.000001227 -0.000000322 0.000000244 26 6 0.000001227 -0.000000404 0.000000169 27 6 0.000001810 -0.000000457 0.000000357 28 6 0.000002399 -0.000000426 0.000000627 29 6 0.000002400 -0.000000345 0.000000709 30 6 0.000001814 -0.000000282 0.000000521 31 6 0.000003006 -0.000000491 0.000000813 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001112 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000296 38 1 0.000000775 -0.000000439 -0.000000046 39 1 0.000001804 -0.000000533 0.000000298 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001820 -0.000000214 0.000000569 42 1 -0.000000235 -0.000000696 -0.000000669 43 1 -0.000000754 -0.000000887 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 0.000000008 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= -9.09D-12 DEPred=-1.48D-12 R= 6.13D+00 Trust test= 6.13D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.34768870D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 -0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 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0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 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-3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00002 0.00002 -3.08055 D80 0.06184 0.00000 0.00000 0.00002 0.00002 0.06186 D81 0.07221 0.00000 0.00000 0.00002 0.00002 0.07224 D82 -3.06856 0.00000 0.00000 0.00002 0.00002 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.447026D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234383 5.337686 7.762971 2 9 0 -0.207797 7.359451 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777993 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552736 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509252 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255830 17 6 0 0.549341 8.051934 2.318910 18 6 0 0.526658 9.444745 2.298545 19 6 0 1.345484 10.136883 3.167225 20 6 0 2.114419 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071490 6.440558 12.146424 27 6 0 0.704685 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737132 9.179103 12.527198 30 6 0 1.103365 8.694034 11.286652 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644212 5.110465 3.323694 34 1 0 1.264710 6.266227 3.222199 35 1 0 -0.175274 9.935761 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203462 5.376447 12.014775 39 1 0 0.550249 6.231386 14.212733 40 1 0 0.605508 10.239822 12.682318 41 1 0 1.261056 9.371722 10.461039 42 1 0 4.739388 8.538933 5.022766 43 1 0 5.050556 6.842217 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322982 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726401 4.190859 4.239853 10 N 9.323482 14.581659 11.553474 11.685212 11.595349 11 C 7.248672 5.115624 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814882 8.398729 7.279534 7.192883 27 C 6.042411 11.987748 9.412368 8.616456 8.521828 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969847 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687076 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844576 8.778129 7.119590 7.019216 39 H 6.725655 12.838020 10.434144 9.396028 9.285067 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932659 6.575013 6.575282 42 H 4.902219 6.217148 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659973 18 C 5.447328 4.458820 4.869540 6.839214 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757314 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155653 10.523689 9.440553 4.061913 5.615965 39 H 13.413384 12.575764 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543078 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126092 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704446 7.910418 8.548422 30 C 10.638970 9.592494 7.365544 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446814 9.881634 8.164342 7.315455 8.345308 39 H 13.589729 12.147460 10.237250 9.412688 10.330601 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310320 9.714109 8.695072 27 C 10.161164 11.131918 11.379110 10.738963 9.776892 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579559 12.595324 11.841708 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843014 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977716 10.079478 10.555294 10.047938 8.986057 39 H 11.037511 12.032349 12.339940 11.742596 10.769500 40 H 9.884105 10.591988 10.414466 9.544378 8.797487 41 H 7.484911 8.279049 8.195791 7.334326 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878781 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934783 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273398 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205465 10.584658 9.764538 8.423519 35 H 11.150068 12.173086 12.087973 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431404 9.542930 8.529031 7.244376 43 H 7.790605 9.043849 9.407600 8.602464 7.276780 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969141 4.998870 3.573111 0.000000 35 H 13.293220 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968882 10.060731 38 H 4.567524 12.456750 9.351171 8.837695 11.423235 39 H 2.664813 14.566903 11.687094 11.013788 13.134827 40 H 2.667191 13.153029 11.410753 10.281919 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962877 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449394 10.359978 8.868524 43 H 3.377195 6.095170 7.739820 9.860242 9.135331 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764786 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065440438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713379435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2148 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3262 2769. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000157 -0.000000369 2 9 -0.000001830 0.000001784 0.000000714 3 9 0.000000331 0.000000004 0.000000134 4 8 -0.000001233 0.000000058 -0.000000456 5 1 -0.000001333 0.000000422 -0.000000194 6 7 -0.000002261 -0.000000177 -0.000001083 7 7 -0.000001123 -0.000000340 -0.000000740 8 7 -0.000001255 -0.000000433 -0.000000874 9 7 0.000000633 -0.000000194 0.000000092 10 7 0.000003490 -0.000000534 0.000000985 11 6 -0.000001752 -0.000000193 -0.000000878 12 6 -0.000001878 -0.000000342 -0.000001048 13 6 -0.000000703 -0.000000562 -0.000000742 14 6 -0.000000674 -0.000000014 -0.000000320 15 6 -0.000000688 0.000000432 0.000000117 16 6 -0.000001248 0.000000929 0.000000251 17 6 -0.000001285 0.000001371 0.000000594 18 6 -0.000000752 0.000001357 0.000000816 19 6 -0.000000223 0.000000941 0.000000641 20 6 -0.000000204 0.000000450 0.000000314 21 6 -0.000000041 -0.000000108 -0.000000115 22 6 0.000000032 -0.000000157 -0.000000096 23 6 -0.000000020 -0.000000253 -0.000000222 24 6 0.000000619 -0.000000254 0.000000044 25 6 0.000001225 -0.000000313 0.000000239 26 6 0.000001219 -0.000000412 0.000000162 27 6 0.000001798 -0.000000470 0.000000359 28 6 0.000002399 -0.000000431 0.000000633 29 6 0.000002413 -0.000000333 0.000000705 30 6 0.000001832 -0.000000286 0.000000506 31 6 0.000002995 -0.000000480 0.000000845 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000936 0.000000075 35 1 -0.000000768 0.000001742 0.000001123 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000167 -0.000000277 -0.000000300 38 1 0.000000763 -0.000000438 -0.000000045 39 1 0.000001798 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001827 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000892 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 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= 5.59D-11 DEPred=-1.45D-12 R=-3.87D+01 Trust test=-3.87D+01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.30784829D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00002 -0.00002 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00002 -0.00002 0.06184 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.401068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234390 5.337686 7.762973 2 9 0 -0.207800 7.359440 1.446862 3 9 0 3.021741 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833365 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811942 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913784 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509256 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344777 3.255833 17 6 0 0.549336 8.051926 2.318914 18 6 0 0.526650 9.444737 2.298548 19 6 0 1.345475 10.136878 3.167226 20 6 0 2.114414 9.440418 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783848 5.497919 9.376052 24 6 0 1.659224 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071465 6.440556 12.146418 27 6 0 0.704659 6.915507 13.391573 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737156 9.179106 12.527203 30 6 0 1.103389 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473428 33 1 0 4.644220 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175286 9.935750 1.632002 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621456 4.624660 9.985580 38 1 0 1.203416 5.376444 12.014763 39 1 0 0.550203 6.231383 14.212721 40 1 0 0.605550 10.239826 12.682327 41 1 0 1.261100 9.371725 10.461049 42 1 0 4.739387 8.538938 5.022764 43 1 0 5.050560 6.842224 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422271 4.155346 4.672535 7 N 6.496964 5.214899 3.451002 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581652 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649217 4.575084 5.106509 12 C 5.592799 5.283175 4.841935 3.006086 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045863 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809547 2.853886 2.389925 2.687430 22 C 1.767370 6.652004 4.164047 2.855207 2.971540 23 C 1.682465 8.384747 6.577339 4.416873 4.349663 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747537 7.049337 6.339125 6.286189 26 C 4.667259 10.814867 8.398730 7.279534 7.192878 27 C 6.042411 11.987734 9.412369 8.616456 8.521824 28 C 6.745811 12.197497 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196854 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687076 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977433 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844553 8.778132 7.119590 7.019208 39 H 6.725655 12.837999 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352140 5.932656 6.575014 6.575289 42 H 4.902220 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604963 11.666319 10.724304 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815585 10.099400 4.204245 3.501431 30 C 10.757312 9.499549 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099563 35 H 6.247488 5.347677 5.870931 7.760535 14.301562 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155660 10.523698 9.440564 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606745 11.149166 10.543071 4.840771 3.482956 41 H 10.143374 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908887 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735546 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712945 11.355742 9.360289 8.528434 9.402716 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365539 6.540515 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906537 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164355 7.315457 8.345302 39 H 13.589734 12.147468 10.237260 9.412689 10.330595 40 H 12.350556 11.491284 9.156500 8.403661 8.920466 41 H 9.916862 9.034382 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480519 5.650865 6.067880 5.468177 4.272723 23 C 6.412591 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825340 8.822353 9.066339 8.400008 7.389377 26 C 8.938893 9.972410 10.310308 9.714101 8.695068 27 C 10.161156 11.131906 11.379098 10.738955 9.776888 28 C 10.400109 11.269747 11.346633 10.612502 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007757 9.037825 8.250186 7.342851 31 C 11.757837 12.579554 12.595318 11.841704 11.014333 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466011 9.139048 8.772153 7.657689 38 H 8.977702 10.079460 10.555276 10.047927 8.986052 39 H 11.037499 12.032332 12.339923 11.742585 10.769495 40 H 9.884111 10.591997 10.414473 9.544382 8.797489 41 H 7.484920 8.279061 8.195802 7.334333 6.465830 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957464 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823067 9.943981 11.274489 33 H 4.641713 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057907 9.137990 8.878777 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462719 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879957 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273401 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502312 10.794607 9.422751 34 H 8.928010 10.205456 10.584655 9.764541 8.423523 35 H 11.150054 12.173071 12.087966 10.959491 9.817801 36 H 6.237206 7.306140 7.293621 6.204546 4.908582 37 H 2.875619 4.205863 5.250779 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282710 9.431411 9.542931 8.529025 7.244369 43 H 7.790616 9.043859 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968878 10.060726 38 H 4.567524 12.456756 9.351181 8.837681 11.423214 39 H 2.664813 14.566907 11.687103 11.013775 13.134807 40 H 2.667191 13.153024 11.410749 10.281925 11.082050 41 H 4.584259 10.742746 8.974724 7.876870 8.962890 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589027 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311465 4.945257 4.291012 0.000000 41 H 4.100968 4.784407 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449409 10.359989 8.868513 43 H 3.377195 6.095172 7.739840 9.860257 9.135321 41 42 43 41 H 0.000000 42 H 6.508990 0.000000 43 H 6.764772 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065974100 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713913101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2406 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3006 2902. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000600 -0.000000169 -0.000000391 2 9 -0.000001830 0.000001791 0.000000725 3 9 0.000000299 -0.000000013 0.000000116 4 8 -0.000001240 0.000000043 -0.000000473 5 1 -0.000001323 0.000000431 -0.000000193 6 7 -0.000002229 -0.000000198 -0.000001064 7 7 -0.000001149 -0.000000330 -0.000000741 8 7 -0.000001228 -0.000000443 -0.000000862 9 7 0.000000645 -0.000000202 0.000000106 10 7 0.000003485 -0.000000530 0.000000998 11 6 -0.000001752 -0.000000185 -0.000000868 12 6 -0.000001929 -0.000000343 -0.000001074 13 6 -0.000000680 -0.000000560 -0.000000746 14 6 -0.000000664 -0.000000059 -0.000000289 15 6 -0.000000704 0.000000513 0.000000090 16 6 -0.000001270 0.000000917 0.000000234 17 6 -0.000001282 0.000001339 0.000000582 18 6 -0.000000747 0.000001377 0.000000816 19 6 -0.000000186 0.000000885 0.000000690 20 6 -0.000000181 0.000000495 0.000000306 21 6 -0.000000042 -0.000000113 -0.000000101 22 6 0.000000044 -0.000000134 -0.000000113 23 6 -0.000000030 -0.000000236 -0.000000200 24 6 0.000000610 -0.000000256 0.000000040 25 6 0.000001227 -0.000000321 0.000000244 26 6 0.000001227 -0.000000404 0.000000169 27 6 0.000001810 -0.000000457 0.000000357 28 6 0.000002399 -0.000000426 0.000000627 29 6 0.000002400 -0.000000345 0.000000709 30 6 0.000001815 -0.000000281 0.000000521 31 6 0.000003006 -0.000000491 0.000000813 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001113 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000296 38 1 0.000000775 -0.000000439 -0.000000046 39 1 0.000001803 -0.000000533 0.000000298 40 1 0.000002865 -0.000000316 0.000000916 41 1 0.000001820 -0.000000214 0.000000569 42 1 -0.000000235 -0.000000696 -0.000000669 43 1 -0.000000753 -0.000000887 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001012 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 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= -3.77D-11 DEPred=-1.40D-12 R= 2.69D+01 Trust test= 2.69D+01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.26962379D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 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0.00002 0.07224 D82 -3.06856 0.00000 0.00000 0.00002 0.00002 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.361463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234383 5.337686 7.762971 2 9 0 -0.207797 7.359451 1.446857 3 9 0 3.021746 10.099791 4.842647 4 8 0 2.777994 5.894571 5.090833 5 1 0 1.833357 5.707144 5.031705 6 7 0 4.858085 6.236911 1.509922 7 7 0 4.811946 8.239436 2.552736 8 7 0 4.709559 7.232487 3.448186 9 7 0 1.913364 7.710855 8.767357 10 7 0 -0.152253 9.184176 15.913787 11 6 0 4.902505 7.589917 1.410663 12 6 0 4.726641 6.050757 2.807212 13 6 0 4.458339 7.509252 4.837490 14 6 0 2.967651 7.287504 5.177276 15 6 0 2.070906 8.054736 4.158663 16 6 0 1.280508 7.344783 3.255831 17 6 0 0.549341 8.051934 2.318910 18 6 0 0.526658 9.444745 2.298545 19 6 0 1.345484 10.136883 3.167225 20 6 0 2.114419 9.440420 4.052142 21 6 0 2.615256 7.815125 6.503890 22 6 0 2.246368 7.099553 7.624131 23 6 0 1.783842 5.497919 9.376051 24 6 0 1.659222 6.840550 9.749082 25 6 0 1.273356 7.321748 11.081137 26 6 0 1.071490 6.440558 12.146424 27 6 0 0.704685 6.915508 13.391580 28 6 0 0.535427 8.288952 13.586161 29 6 0 0.737133 9.179103 12.527198 30 6 0 1.103365 8.694034 11.286652 31 6 0 0.155963 8.783329 14.871027 32 1 0 5.010962 8.109748 0.473430 33 1 0 4.644212 5.110465 3.323694 34 1 0 1.264710 6.266227 3.222199 35 1 0 -0.175274 9.935761 1.631998 36 1 0 2.629784 8.888797 6.625503 37 1 0 1.621446 4.624661 9.985579 38 1 0 1.203461 5.376447 12.014774 39 1 0 0.550248 6.231385 14.212733 40 1 0 0.605508 10.239822 12.682318 41 1 0 1.261057 9.371722 10.461040 42 1 0 4.739388 8.538933 5.022766 43 1 0 5.050556 6.842218 5.460676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067183 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785164 4.443823 4.554487 0.964864 0.000000 6 N 6.840544 5.189145 5.422272 4.155346 4.672535 7 N 6.496964 5.214898 3.451004 4.009650 4.629231 8 N 5.322983 5.310539 3.607584 2.866924 3.620323 9 N 2.596878 7.629713 4.726401 4.190859 4.239853 10 N 9.323482 14.581658 11.553474 11.685212 11.595349 11 C 7.248672 5.115624 4.649219 4.575084 5.106510 12 C 5.592797 5.283173 4.841936 3.006085 3.665724 13 C 4.268503 5.769892 2.962215 2.344129 3.189959 14 C 3.320436 4.899456 2.832642 1.408441 1.950731 15 C 4.516650 3.609681 2.356730 2.456670 2.515913 16 C 5.025200 2.342573 3.624909 2.777195 2.478151 17 C 6.312235 1.346576 4.083596 4.159888 3.808673 18 C 7.045865 2.369229 3.623121 5.046694 4.811163 19 C 6.703978 3.617523 2.370289 4.873353 4.830828 20 C 5.533270 4.063327 1.372191 3.753966 3.869870 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652006 4.164047 2.855207 2.971541 23 C 1.682465 8.384751 6.577339 4.416873 4.349664 24 C 2.556178 8.525371 6.045844 4.883217 4.854748 25 C 3.983754 9.747543 7.049336 6.339125 6.286190 26 C 4.667258 10.814882 8.398729 7.279534 7.192883 27 C 6.042411 11.987748 9.412368 8.616456 8.521828 28 C 6.745811 12.197502 9.268763 9.106743 9.029346 29 C 6.300484 11.268451 8.069662 8.381694 8.332984 30 C 4.996058 10.016078 6.868882 7.002110 6.969847 31 C 8.168032 13.504373 10.512573 10.529585 10.444560 32 H 8.278354 5.361525 5.196856 5.586911 6.053722 33 H 5.056292 5.667666 5.461959 2.687076 3.342788 34 H 4.735089 2.552499 4.517658 2.433095 1.977434 35 H 8.033528 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190597 3.367873 3.646560 37 H 2.413313 9.150682 7.641180 5.187370 5.075189 38 H 4.375172 10.844576 8.778129 7.119590 7.019216 39 H 6.725655 12.838020 10.434144 9.396028 9.285067 40 H 7.133312 11.627277 8.204770 9.012854 8.976896 41 H 4.949786 9.352125 5.932659 6.575013 6.575282 42 H 4.902219 6.217149 2.327878 3.293076 4.057600 43 H 3.936370 6.635401 3.887134 2.489851 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877694 6.028360 0.000000 10 N 15.532584 14.284729 13.521742 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205075 1.344480 6.796601 14.331931 13 C 3.584879 2.424522 1.438707 4.686298 12.113929 14 C 4.257578 3.346014 2.455000 3.765558 11.340363 15 C 4.253079 3.182203 2.853657 4.624190 12.016697 16 C 4.132146 3.710229 3.436277 5.559806 12.870899 17 C 4.744897 4.273130 4.387958 6.599951 13.659973 18 C 5.447328 4.458820 4.869540 6.839214 13.634648 19 C 5.504071 3.999282 4.453252 6.129403 12.869566 20 C 4.924739 3.311681 3.460417 5.026437 12.078993 21 C 5.697434 4.540606 3.750053 2.372089 9.903513 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477798 7.952544 6.834335 2.298776 7.751061 24 C 8.858942 7.980222 7.011381 1.336340 6.839416 25 C 10.277904 9.278868 8.371224 2.431994 5.371732 26 C 11.292251 10.453029 9.461609 3.706818 4.818507 27 C 12.604960 11.666315 10.724298 4.845299 3.498961 28 C 12.989680 11.833323 11.014447 5.045174 2.586923 29 C 12.125144 10.815589 10.099403 4.204245 3.501431 30 C 10.757314 9.499553 8.751131 2.823046 4.819460 31 C 14.391432 13.180071 12.394420 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316182 33 H 2.145784 3.226914 2.126675 6.622162 14.075214 34 H 3.980589 4.113954 3.584928 5.766843 13.099566 35 H 6.247487 5.347676 5.870930 7.760539 14.301570 36 H 6.177944 4.665932 4.142966 2.547223 9.700474 37 H 9.214767 8.859630 7.686007 3.330747 7.686276 38 H 11.155653 10.523689 9.440553 4.061914 5.615965 39 H 13.413384 12.575764 11.583503 5.805087 3.479377 40 H 12.606749 11.149174 10.543077 4.840773 3.482956 41 H 10.143380 8.742548 8.102383 2.460192 5.636051 42 H 4.201603 2.489178 2.046214 4.763830 11.956539 43 H 4.001487 3.235007 2.078150 4.640112 11.908884 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200124 1.544920 0.000000 15 C 3.973099 3.591000 2.541298 1.558964 0.000000 16 C 4.072296 3.708315 3.553493 2.557672 1.394227 17 C 4.470840 4.657573 4.681669 3.821365 2.387438 18 C 4.834951 5.423814 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263238 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518554 3.581345 2.557865 3.598976 23 C 8.806243 7.219096 5.638877 4.715266 5.817290 24 C 8.978288 7.630360 5.692623 4.776313 5.735548 25 C 10.332507 9.055299 7.011590 6.142262 7.006711 26 C 11.456625 10.036581 8.126092 7.271985 8.210282 27 C 12.712941 11.355737 9.360283 8.528434 9.402720 28 C 12.953871 11.779709 9.619585 8.810673 9.554594 29 C 11.977194 10.962703 8.704446 7.910418 8.548422 30 C 10.638970 9.592494 7.365544 6.540517 7.221707 31 C 14.322545 13.186876 10.991159 10.203523 10.906539 32 H 1.077216 3.125191 4.439709 5.193975 4.714648 33 H 3.142306 1.075963 2.842588 3.314533 3.998476 34 H 4.274034 3.493366 3.788607 2.786636 2.173864 35 H 5.597840 6.364209 6.134615 5.427729 3.868800 36 H 5.834972 5.199099 2.905813 2.185326 2.663325 37 H 9.648174 7.950153 6.547644 5.658867 6.776457 38 H 11.446814 9.881634 8.164343 7.315455 8.345308 39 H 13.589729 12.147460 10.237250 9.412688 10.330601 40 H 12.350562 11.491289 9.156508 8.403663 8.920464 41 H 9.916869 9.034388 6.731695 5.930816 6.489241 42 H 3.738252 3.331646 1.083309 2.174626 2.846386 43 H 4.121113 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363598 0.000000 21 C 3.542974 4.673130 4.970195 4.258664 2.983872 22 C 4.480521 5.650867 6.067882 5.468179 4.272724 23 C 6.412594 7.605934 8.200552 7.762840 6.632994 24 C 6.523802 7.609648 7.973395 7.367842 6.278666 25 C 7.825344 8.822357 9.066344 8.400012 7.389379 26 C 8.938902 9.972422 10.310320 9.714109 8.695072 27 C 10.161164 11.131918 11.379110 10.738963 9.776892 28 C 10.400112 11.269752 11.346639 10.612506 9.732246 29 C 9.466691 10.272045 10.234266 9.428496 8.590214 30 C 8.145302 9.007753 9.037822 8.250184 7.342850 31 C 11.757840 12.579559 12.595324 11.841708 11.014335 32 H 4.716271 4.828582 5.022175 4.980114 4.792477 33 H 4.038724 5.140992 6.065572 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855443 4.843013 3.894462 2.681804 37 H 7.266692 8.466015 9.139051 8.772155 7.657691 38 H 8.977716 10.079478 10.555293 10.047938 8.986057 39 H 11.037511 12.032349 12.339940 11.742596 10.769500 40 H 9.884105 10.591989 10.414466 9.544378 8.797487 41 H 7.484911 8.279049 8.195791 7.334326 6.465826 42 H 4.063484 5.010439 5.097937 4.185100 2.940281 43 H 4.396269 5.620947 6.102284 5.462810 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548385 1.467929 0.000000 26 C 6.009229 4.718660 3.011806 2.500534 1.397170 27 C 7.204156 5.972782 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203214 4.252524 2.784811 29 C 6.455077 5.535557 4.957464 3.746600 2.414207 30 C 5.092456 4.154863 3.785313 2.471538 1.397963 31 C 8.774652 7.728027 6.605957 5.680537 4.212844 32 H 6.495588 7.732787 9.823066 9.943980 11.274489 33 H 4.641713 5.310356 6.705436 7.293077 8.742446 34 H 3.872023 4.586403 6.223319 6.563969 7.929509 35 H 6.001624 7.057909 9.137995 8.878781 9.910491 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931842 38 H 6.189520 4.830580 2.704525 2.735814 2.158879 39 H 8.136261 6.858587 5.045118 4.639513 3.393916 40 H 6.934782 6.175675 5.899620 4.611858 3.394842 41 H 4.462721 3.765852 4.056705 2.659370 2.141743 42 H 2.688784 3.879956 6.077344 5.891518 7.085109 43 H 2.822327 3.551088 5.273398 5.467319 6.788724 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412132 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432394 13.669266 13.856632 12.833646 11.512449 33 H 9.611142 10.960857 11.502310 10.794609 9.422753 34 H 8.928019 10.205464 10.584658 9.764538 8.423520 35 H 11.150068 12.173086 12.087973 10.959489 9.817797 36 H 6.237205 7.306139 7.293621 6.204548 4.908584 37 H 2.875619 4.205862 5.250778 5.290065 4.303603 38 H 1.080314 2.124401 3.376124 3.865260 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864263 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282702 9.431404 9.542930 8.529031 7.244376 43 H 7.790605 9.043849 9.407600 8.602464 7.276780 31 32 33 34 35 31 C 0.000000 32 H 15.209061 0.000000 33 H 12.921889 4.153819 0.000000 34 H 11.969140 4.998870 3.573111 0.000000 35 H 13.293220 5.619043 7.026576 4.250620 0.000000 36 H 8.609273 6.642660 5.407001 4.508190 5.822334 37 H 6.581016 10.682492 7.331700 6.968881 10.060731 38 H 4.567524 12.456750 9.351171 8.837695 11.423235 39 H 2.664813 14.566903 11.687094 11.013787 13.134827 40 H 2.667191 13.153029 11.410753 10.281919 11.082041 41 H 4.584259 10.742752 8.974729 7.876860 8.962877 42 H 10.865346 4.577599 3.827571 4.525552 6.132075 43 H 10.783305 5.145952 2.780427 4.435671 7.179003 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589024 2.203980 0.000000 39 H 8.303756 4.647350 2.447167 0.000000 40 H 6.527478 6.311463 4.945257 4.291012 0.000000 41 H 4.100972 4.784405 4.287147 4.943902 2.473341 42 H 2.672377 7.047879 8.449394 10.359978 8.868524 43 H 3.377195 6.095170 7.739821 9.860243 9.135331 41 42 43 41 H 0.000000 42 H 6.509005 0.000000 43 H 6.764786 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): 0.3355178 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065449821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713388818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2650 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2827 1359. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 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 -0.000000602 -0.000000157 -0.000000369 2 9 -0.000001830 0.000001784 0.000000714 3 9 0.000000331 0.000000004 0.000000134 4 8 -0.000001233 0.000000058 -0.000000457 5 1 -0.000001333 0.000000422 -0.000000194 6 7 -0.000002260 -0.000000177 -0.000001083 7 7 -0.000001123 -0.000000340 -0.000000740 8 7 -0.000001255 -0.000000433 -0.000000874 9 7 0.000000634 -0.000000195 0.000000092 10 7 0.000003490 -0.000000534 0.000000985 11 6 -0.000001752 -0.000000193 -0.000000878 12 6 -0.000001879 -0.000000342 -0.000001049 13 6 -0.000000702 -0.000000562 -0.000000742 14 6 -0.000000674 -0.000000014 -0.000000319 15 6 -0.000000688 0.000000433 0.000000117 16 6 -0.000001248 0.000000929 0.000000251 17 6 -0.000001285 0.000001370 0.000000594 18 6 -0.000000752 0.000001356 0.000000816 19 6 -0.000000222 0.000000941 0.000000641 20 6 -0.000000203 0.000000450 0.000000314 21 6 -0.000000041 -0.000000108 -0.000000114 22 6 0.000000032 -0.000000157 -0.000000096 23 6 -0.000000020 -0.000000252 -0.000000222 24 6 0.000000619 -0.000000254 0.000000044 25 6 0.000001225 -0.000000313 0.000000239 26 6 0.000001220 -0.000000412 0.000000162 27 6 0.000001799 -0.000000469 0.000000359 28 6 0.000002399 -0.000000431 0.000000633 29 6 0.000002413 -0.000000333 0.000000705 30 6 0.000001832 -0.000000286 0.000000506 31 6 0.000002995 -0.000000481 0.000000845 32 1 -0.000001849 -0.000000082 -0.000000824 33 1 -0.000002102 -0.000000394 -0.000001184 34 1 -0.000001689 0.000000936 0.000000075 35 1 -0.000000768 0.000001743 0.000001123 36 1 0.000000414 -0.000000137 0.000000060 37 1 -0.000000167 -0.000000277 -0.000000300 38 1 0.000000763 -0.000000438 -0.000000045 39 1 0.000001798 -0.000000535 0.000000298 40 1 0.000002870 -0.000000309 0.000000919 41 1 0.000001826 -0.000000214 0.000000573 42 1 -0.000000230 -0.000000703 -0.000000671 43 1 -0.000000749 -0.000000892 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001012 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 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= 3.82D-11 DEPred=-1.36D-12 R=-2.81D+01 Trust test=-2.81D+01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.23370921D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 -0.00000 0.00000 -0.00000 -0.00000 3.33984 R2 3.17940 -0.00000 0.00000 -0.00000 -0.00000 3.17940 R3 2.54466 0.00000 0.00000 0.00000 0.00000 2.54466 R4 2.59307 0.00000 0.00000 -0.00000 -0.00000 2.59307 R5 1.82333 0.00000 0.00000 0.00000 0.00000 1.82333 R6 2.66157 -0.00000 0.00000 -0.00000 -0.00000 2.66157 R7 2.56506 -0.00000 0.00000 -0.00000 -0.00000 2.56506 R8 2.48906 0.00000 0.00000 0.00000 0.00000 2.48906 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48871 0.00000 0.00000 0.00000 0.00000 2.48871 R11 2.54070 -0.00000 0.00000 -0.00000 -0.00000 2.54070 R12 2.71876 0.00000 0.00000 0.00000 0.00000 2.71876 R13 2.52937 -0.00000 0.00000 -0.00000 -0.00000 2.52937 R14 2.52532 -0.00000 0.00000 0.00000 0.00000 2.52532 R15 2.18998 -0.00000 0.00000 -0.00000 -0.00000 2.18998 R16 2.03564 -0.00000 0.00000 0.00000 0.00000 2.03564 R17 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 R18 2.91948 0.00000 0.00000 -0.00000 -0.00000 2.91948 R19 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R20 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R21 2.94601 -0.00000 0.00000 -0.00000 -0.00000 2.94601 R22 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R23 2.63471 -0.00000 0.00000 0.00000 0.00000 2.63471 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R26 2.03938 -0.00000 0.00000 0.00000 0.00000 2.03938 R27 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R28 2.60764 -0.00000 0.00000 -0.00000 -0.00000 2.60764 R29 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R30 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R31 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R32 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R33 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R34 2.03571 -0.00000 0.00000 -0.00000 -0.00000 2.03571 R35 2.77398 0.00000 0.00000 0.00000 0.00000 2.77398 R36 2.64027 0.00000 0.00000 0.00000 0.00000 2.64027 R37 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R38 2.61202 0.00000 0.00000 -0.00000 -0.00000 2.61202 R39 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R40 2.64079 0.00000 0.00000 0.00000 0.00000 2.64079 R41 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R42 2.64187 0.00000 0.00000 0.00000 0.00000 2.64187 R43 2.69859 0.00000 0.00000 0.00000 0.00000 2.69859 R44 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R45 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 A1 1.55299 0.00000 0.00000 0.00000 0.00000 1.55299 A2 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A3 1.78868 0.00000 0.00000 0.00000 0.00000 1.78868 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91565 -0.00000 0.00000 0.00000 0.00000 1.91565 A6 2.10569 -0.00000 0.00000 0.00000 0.00000 2.10569 A7 2.25451 0.00000 0.00000 -0.00000 -0.00000 2.25451 A8 1.95772 -0.00000 0.00000 0.00000 0.00000 1.95772 A9 2.01080 -0.00000 0.00000 -0.00000 -0.00000 2.01080 A10 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A11 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A12 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A13 2.21922 -0.00000 0.00000 0.00000 0.00000 2.21922 A14 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A15 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A16 1.87832 -0.00000 0.00000 0.00000 0.00000 1.87832 A17 1.91781 -0.00000 0.00000 -0.00000 -0.00000 1.91781 A18 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A19 1.88725 -0.00000 0.00000 -0.00000 -0.00000 1.88725 A20 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A21 1.83215 0.00000 0.00000 -0.00000 -0.00000 1.83215 A22 1.94891 -0.00000 0.00000 -0.00000 -0.00000 1.94891 A23 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A25 1.95858 -0.00000 0.00000 0.00000 0.00000 1.95858 A26 1.84941 -0.00000 0.00000 -0.00000 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2.09374 A64 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A65 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A66 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A67 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A68 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A69 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.07826 -0.00000 0.00000 0.00000 0.00000 2.07826 A72 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A73 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D2 3.08271 0.00000 0.00000 0.00000 0.00000 3.08272 D3 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D4 3.13512 -0.00000 0.00000 0.00000 0.00000 3.13512 D5 -2.85087 -0.00000 0.00000 0.00000 0.00000 -2.85087 D6 -0.77290 0.00000 0.00000 0.00000 0.00000 -0.77290 D7 1.30059 -0.00000 0.00000 0.00000 0.00000 1.30059 D8 0.00357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10126 D64 0.09438 0.00000 0.00000 0.00000 0.00000 0.09438 D65 0.09657 0.00000 0.00000 0.00000 0.00000 0.09657 D66 -2.99098 0.00000 0.00000 0.00000 0.00000 -2.99098 D67 -0.04192 -0.00000 0.00000 -0.00000 -0.00000 -0.04192 D68 3.04290 -0.00000 0.00000 -0.00000 -0.00000 3.04290 D69 3.04109 -0.00000 0.00000 -0.00000 -0.00000 3.04109 D70 -0.04786 0.00000 0.00000 -0.00000 -0.00000 -0.04786 D71 0.09124 -0.00000 0.00000 0.00000 0.00000 0.09124 D72 -3.10885 -0.00000 0.00000 0.00000 0.00000 -3.10885 D73 -3.06619 -0.00000 0.00000 0.00000 0.00000 -3.06619 D74 0.01690 -0.00000 0.00000 0.00000 0.00000 0.01690 D75 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D76 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D77 -3.13004 -0.00000 0.00000 -0.00000 -0.00000 -3.13004 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08055 -0.00000 0.00000 -0.00002 -0.00002 -3.08058 D80 0.06186 -0.00000 0.00000 -0.00002 -0.00002 0.06184 D81 0.07224 -0.00000 0.00000 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0.00118 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D106 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.318814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234390 5.337686 7.762973 2 9 0 -0.207800 7.359440 1.446862 3 9 0 3.021741 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833365 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811943 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913785 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509256 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344778 3.255833 17 6 0 0.549336 8.051926 2.318914 18 6 0 0.526650 9.444737 2.298548 19 6 0 1.345475 10.136878 3.167226 20 6 0 2.114414 9.440418 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783848 5.497919 9.376052 24 6 0 1.659224 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071466 6.440556 12.146418 27 6 0 0.704660 6.915507 13.391573 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737156 9.179106 12.527203 30 6 0 1.103389 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473428 33 1 0 4.644220 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175285 9.935750 1.632002 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621455 4.624660 9.985580 38 1 0 1.203417 5.376444 12.014764 39 1 0 0.550204 6.231383 14.212721 40 1 0 0.605550 10.239826 12.682327 41 1 0 1.261100 9.371725 10.461049 42 1 0 4.739387 8.538938 5.022764 43 1 0 5.050560 6.842224 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422271 4.155346 4.672535 7 N 6.496964 5.214899 3.451002 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581653 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649217 4.575084 5.106509 12 C 5.592798 5.283175 4.841935 3.006086 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045863 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652004 4.164047 2.855207 2.971540 23 C 1.682465 8.384747 6.577339 4.416873 4.349663 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747538 7.049337 6.339125 6.286189 26 C 4.667259 10.814867 8.398730 7.279534 7.192878 27 C 6.042411 11.987734 9.412369 8.616456 8.521824 28 C 6.745811 12.197497 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196854 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687076 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977434 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844554 8.778132 7.119590 7.019208 39 H 6.725655 12.838000 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352140 5.932656 6.575014 6.575289 42 H 4.902220 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604963 11.666319 10.724303 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815585 10.099400 4.204245 3.501431 30 C 10.757312 9.499549 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099563 35 H 6.247488 5.347677 5.870931 7.760535 14.301563 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155660 10.523698 9.440563 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606745 11.149167 10.543071 4.840771 3.482956 41 H 10.143375 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735547 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712945 11.355742 9.360289 8.528434 9.402716 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365540 6.540515 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906537 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164355 7.315457 8.345302 39 H 13.589734 12.147468 10.237259 9.412689 10.330595 40 H 12.350556 11.491284 9.156500 8.403661 8.920466 41 H 9.916862 9.034382 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480520 5.650865 6.067880 5.468177 4.272723 23 C 6.412591 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825341 8.822353 9.066340 8.400008 7.389377 26 C 8.938893 9.972410 10.310308 9.714101 8.695068 27 C 10.161156 11.131907 11.379099 10.738955 9.776888 28 C 10.400109 11.269747 11.346633 10.612502 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007757 9.037825 8.250186 7.342851 31 C 11.757837 12.579554 12.595318 11.841704 11.014333 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466012 9.139048 8.772153 7.657689 38 H 8.977702 10.079460 10.555277 10.047927 8.986052 39 H 11.037499 12.032332 12.339924 11.742586 10.769495 40 H 9.884111 10.591996 10.414473 9.544382 8.797489 41 H 7.484920 8.279061 8.195802 7.334333 6.465829 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957464 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057907 9.137990 8.878777 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462719 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879956 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273400 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502312 10.794607 9.422751 34 H 8.928010 10.205456 10.584655 9.764540 8.423523 35 H 11.150054 12.173072 12.087966 10.959491 9.817801 36 H 6.237206 7.306140 7.293621 6.204546 4.908582 37 H 2.875619 4.205863 5.250779 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282710 9.431411 9.542931 8.529025 7.244369 43 H 7.790616 9.043859 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968879 10.060726 38 H 4.567524 12.456756 9.351181 8.837681 11.423214 39 H 2.664813 14.566907 11.687102 11.013775 13.134807 40 H 2.667191 13.153024 11.410749 10.281925 11.082050 41 H 4.584259 10.742746 8.974724 7.876870 8.962890 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589027 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311465 4.945257 4.291012 0.000000 41 H 4.100968 4.784407 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449409 10.359989 8.868513 43 H 3.377195 6.095172 7.739839 9.860257 9.135321 41 42 43 41 H 0.000000 42 H 6.508991 0.000000 43 H 6.764772 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): 0.3355176 0.0584718 0.0557014 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6065967348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.5713906349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-55651.chk" B after Tr= 0.000020 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1220 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2720 1648. Error on total polarization charges = 0.00894 SCF Done: E(RPW6B95D3) = -1756.80152341 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 -0.000000600 -0.000000169 -0.000000391 2 9 -0.000001830 0.000001791 0.000000724 3 9 0.000000299 -0.000000013 0.000000117 4 8 -0.000001240 0.000000043 -0.000000473 5 1 -0.000001324 0.000000431 -0.000000193 6 7 -0.000002230 -0.000000198 -0.000001064 7 7 -0.000001149 -0.000000330 -0.000000741 8 7 -0.000001228 -0.000000442 -0.000000862 9 7 0.000000645 -0.000000201 0.000000105 10 7 0.000003486 -0.000000530 0.000000998 11 6 -0.000001752 -0.000000185 -0.000000868 12 6 -0.000001929 -0.000000343 -0.000001073 13 6 -0.000000680 -0.000000560 -0.000000746 14 6 -0.000000664 -0.000000058 -0.000000289 15 6 -0.000000704 0.000000512 0.000000090 16 6 -0.000001269 0.000000917 0.000000235 17 6 -0.000001282 0.000001340 0.000000582 18 6 -0.000000747 0.000001377 0.000000817 19 6 -0.000000187 0.000000884 0.000000689 20 6 -0.000000181 0.000000495 0.000000306 21 6 -0.000000042 -0.000000113 -0.000000102 22 6 0.000000043 -0.000000134 -0.000000112 23 6 -0.000000030 -0.000000237 -0.000000200 24 6 0.000000610 -0.000000256 0.000000040 25 6 0.000001227 -0.000000321 0.000000244 26 6 0.000001227 -0.000000405 0.000000169 27 6 0.000001810 -0.000000457 0.000000357 28 6 0.000002399 -0.000000426 0.000000627 29 6 0.000002400 -0.000000345 0.000000709 30 6 0.000001815 -0.000000281 0.000000521 31 6 0.000003006 -0.000000491 0.000000813 32 1 -0.000001849 -0.000000082 -0.000000825 33 1 -0.000002106 -0.000000391 -0.000001184 34 1 -0.000001687 0.000000932 0.000000078 35 1 -0.000000775 0.000001748 0.000001113 36 1 0.000000413 -0.000000134 0.000000056 37 1 -0.000000172 -0.000000279 -0.000000296 38 1 0.000000774 -0.000000439 -0.000000046 39 1 0.000001803 -0.000000533 0.000000298 40 1 0.000002866 -0.000000316 0.000000916 41 1 0.000001820 -0.000000214 0.000000569 42 1 -0.000000235 -0.000000696 -0.000000669 43 1 -0.000000753 -0.000000887 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000007 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= -4.55D-12 DEPred=-1.32D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00353 0.00553 0.00629 0.01028 Eigenvalues --- 0.01188 0.01236 0.01510 0.01636 0.01846 Eigenvalues --- 0.01878 0.01908 0.02034 0.02096 0.02114 Eigenvalues --- 0.02129 0.02149 0.02182 0.02190 0.02205 Eigenvalues --- 0.02232 0.02244 0.02255 0.02271 0.02295 Eigenvalues --- 0.02378 0.02478 0.02485 0.02509 0.02611 Eigenvalues --- 0.02713 0.03606 0.04721 0.05355 0.05541 Eigenvalues --- 0.05959 0.06028 0.06561 0.07307 0.07472 Eigenvalues --- 0.07914 0.08249 0.09251 0.12269 0.12892 Eigenvalues --- 0.14795 0.15461 0.15859 0.15936 0.15993 Eigenvalues --- 0.16006 0.16011 0.16020 0.16052 0.16138 Eigenvalues --- 0.16192 0.16710 0.20172 0.21965 0.22089 Eigenvalues --- 0.22865 0.22995 0.23320 0.23694 0.23812 Eigenvalues --- 0.24017 0.24346 0.24790 0.24892 0.24992 Eigenvalues --- 0.25174 0.25611 0.25859 0.26358 0.26936 Eigenvalues --- 0.28582 0.30133 0.33280 0.33803 0.34868 Eigenvalues --- 0.34902 0.35459 0.35571 0.35808 0.35872 Eigenvalues --- 0.35906 0.35944 0.35961 0.36132 0.36358 Eigenvalues --- 0.36452 0.36518 0.36904 0.38175 0.40751 Eigenvalues --- 0.41395 0.41645 0.42245 0.42786 0.42981 Eigenvalues --- 0.44122 0.45056 0.45574 0.46220 0.46570 Eigenvalues --- 0.46730 0.47212 0.47617 0.47816 0.50006 Eigenvalues --- 0.50565 0.52399 0.52561 0.53026 0.53407 Eigenvalues --- 0.53699 0.54528 0.54933 0.56953 0.57294 Eigenvalues --- 0.60922 0.66631 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.19444004D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14480466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33984 0.00000 0.00000 0.00000 0.00000 3.33984 R2 3.17940 0.00000 0.00000 0.00000 0.00000 3.17940 R3 2.54466 -0.00000 0.00000 -0.00000 -0.00000 2.54466 R4 2.59307 -0.00000 0.00000 0.00000 0.00000 2.59307 R5 1.82333 -0.00000 0.00000 -0.00000 -0.00000 1.82333 R6 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R7 2.56506 0.00000 0.00000 0.00000 0.00000 2.56506 R8 2.48906 -0.00000 0.00000 -0.00000 -0.00000 2.48906 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48871 -0.00000 0.00000 -0.00000 -0.00000 2.48871 R11 2.54070 0.00000 0.00000 0.00000 0.00000 2.54070 R12 2.71876 -0.00000 0.00000 -0.00000 -0.00000 2.71876 R13 2.52937 0.00000 0.00000 0.00000 0.00000 2.52937 R14 2.52532 0.00000 0.00000 -0.00000 -0.00000 2.52532 R15 2.18998 0.00000 0.00000 0.00000 0.00000 2.18998 R16 2.03564 0.00000 0.00000 -0.00000 -0.00000 2.03564 R17 2.03328 -0.00000 0.00000 -0.00000 -0.00000 2.03328 R18 2.91948 -0.00000 0.00000 0.00000 0.00000 2.91948 R19 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 R20 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 R21 2.94601 0.00000 0.00000 0.00000 0.00000 2.94601 R22 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R23 2.63471 0.00000 0.00000 -0.00000 -0.00000 2.63471 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R26 2.03938 0.00000 0.00000 -0.00000 -0.00000 2.03938 R27 2.63266 0.00000 0.00000 -0.00000 -0.00000 2.63266 R28 2.60764 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R30 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R31 2.60690 -0.00000 0.00000 -0.00000 -0.00000 2.60690 R32 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 R33 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R34 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R35 2.77398 -0.00000 0.00000 -0.00000 -0.00000 2.77398 R36 2.64027 -0.00000 0.00000 -0.00000 -0.00000 2.64027 R37 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R38 2.61202 -0.00000 0.00000 0.00000 0.00000 2.61202 R39 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R40 2.64079 -0.00000 0.00000 -0.00000 -0.00000 2.64079 R41 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R42 2.64187 -0.00000 0.00000 -0.00000 -0.00000 2.64187 R43 2.69859 -0.00000 0.00000 -0.00000 -0.00000 2.69859 R44 2.61054 -0.00000 0.00000 -0.00000 -0.00000 2.61054 R45 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 A1 1.55299 -0.00000 0.00000 -0.00000 -0.00000 1.55299 A2 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A3 1.78868 -0.00000 0.00000 -0.00000 -0.00000 1.78868 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91565 0.00000 0.00000 -0.00000 -0.00000 1.91565 A6 2.10569 0.00000 0.00000 -0.00000 -0.00000 2.10569 A7 2.25451 -0.00000 0.00000 0.00000 0.00000 2.25451 A8 1.95772 0.00000 0.00000 -0.00000 -0.00000 1.95772 A9 2.01080 0.00000 0.00000 0.00000 0.00000 2.01080 A10 2.15069 -0.00000 0.00000 -0.00000 -0.00000 2.15069 A11 2.12167 -0.00000 0.00000 -0.00000 -0.00000 2.12167 A12 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A13 2.21922 0.00000 0.00000 -0.00000 -0.00000 2.21922 A14 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A15 1.93185 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A16 1.87832 0.00000 0.00000 -0.00000 -0.00000 1.87832 A17 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A18 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A19 1.88725 0.00000 0.00000 0.00000 0.00000 1.88725 A20 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A21 1.83215 -0.00000 0.00000 0.00000 0.00000 1.83215 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.95837 0.00000 0.00000 -0.00000 -0.00000 1.95837 A24 1.91844 -0.00000 0.00000 -0.00000 -0.00000 1.91844 A25 1.95858 0.00000 0.00000 -0.00000 -0.00000 1.95858 A26 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A27 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09277 A28 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A29 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 A30 2.06924 -0.00000 0.00000 0.00000 0.00000 2.06924 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 A33 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A34 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A35 2.12908 -0.00000 0.00000 -0.00000 -0.00000 2.12908 A36 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A37 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 A38 2.14532 0.00000 0.00000 0.00000 0.00000 2.14532 A39 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A40 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 A41 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A42 2.14251 -0.00000 0.00000 -0.00000 -0.00000 2.14251 A43 2.22755 -0.00000 0.00000 -0.00000 -0.00000 2.22755 A44 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A45 2.01261 0.00000 0.00000 0.00000 0.00000 2.01261 A46 1.96763 -0.00000 0.00000 0.00000 0.00000 1.96763 A47 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A48 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A49 1.95076 0.00000 0.00000 -0.00000 -0.00000 1.95076 A50 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A51 2.23147 -0.00000 0.00000 -0.00000 -0.00000 2.23147 A52 1.99564 0.00000 0.00000 0.00000 0.00000 1.99564 A53 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A54 2.18947 -0.00000 0.00000 -0.00000 -0.00000 2.18947 A55 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A56 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A57 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A58 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A59 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A60 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A61 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A62 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A63 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A64 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A65 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A66 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A67 2.08851 -0.00000 0.00000 -0.00000 -0.00000 2.08851 A68 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A69 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A70 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A71 2.07826 0.00000 0.00000 -0.00000 -0.00000 2.07826 A72 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A73 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D2 3.08272 -0.00000 0.00000 -0.00000 -0.00000 3.08271 D3 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D4 3.13512 0.00000 0.00000 -0.00000 -0.00000 3.13512 D5 -2.85087 0.00000 0.00000 -0.00000 -0.00000 -2.85087 D6 -0.77290 -0.00000 0.00000 -0.00000 -0.00000 -0.77290 D7 1.30059 0.00000 0.00000 -0.00000 -0.00000 1.30059 D8 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D9 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D10 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D11 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D12 -0.01324 -0.00000 0.00000 -0.00000 -0.00000 -0.01324 D13 -3.03648 -0.00000 0.00000 -0.00000 -0.00000 -3.03648 D14 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D15 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.12758 0.00000 0.00000 0.00000 0.00000 -3.12758 D18 3.02687 0.00000 0.00000 0.00000 0.00000 3.02687 D19 -0.11741 -0.00000 0.00000 0.00000 0.00000 -0.11741 D20 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 D21 -0.35488 0.00000 0.00000 0.00000 0.00000 -0.35488 D22 -2.44712 -0.00000 0.00000 0.00000 0.00000 -2.44712 D23 -1.24491 0.00000 0.00000 0.00000 0.00000 -1.24491 D24 2.93055 0.00000 0.00000 0.00000 0.00000 2.93055 D25 0.83831 0.00000 0.00000 0.00000 0.00000 0.83831 D26 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D27 -3.08213 0.00000 0.00000 0.00000 0.00000 -3.08212 D28 -0.00764 -0.00000 0.00000 -0.00000 -0.00000 -0.00764 D29 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13922 D30 1.21208 -0.00000 0.00000 -0.00000 -0.00000 1.21208 D31 -0.88622 -0.00000 0.00000 -0.00000 -0.00000 -0.88622 D32 -2.93951 -0.00000 0.00000 -0.00000 -0.00000 -2.93951 D33 -2.99282 -0.00000 0.00000 -0.00000 -0.00000 -2.99282 D34 1.19207 -0.00000 0.00000 -0.00000 -0.00000 1.19207 D35 -0.86123 0.00000 0.00000 -0.00000 -0.00000 -0.86123 D36 -0.88946 -0.00000 0.00000 -0.00000 -0.00000 -0.88946 D37 -2.98775 -0.00000 0.00000 -0.00000 -0.00000 -2.98775 D38 1.24214 0.00000 0.00000 -0.00000 -0.00000 1.24214 D39 -0.06791 0.00000 0.00000 -0.00000 -0.00000 -0.06791 D40 -3.11972 0.00000 0.00000 -0.00000 -0.00000 -3.11973 D41 1.95810 -0.00000 0.00000 -0.00000 -0.00000 1.95810 D42 -1.09372 0.00000 0.00000 -0.00000 -0.00000 -1.09372 D43 -2.20511 -0.00000 0.00000 -0.00000 -0.00000 -2.20511 D44 1.02625 -0.00000 0.00000 -0.00000 -0.00000 1.02625 D45 0.09512 0.00000 0.00000 0.00000 0.00000 0.09512 D46 -3.03039 0.00000 0.00000 0.00000 0.00000 -3.03039 D47 -1.96294 0.00000 0.00000 0.00000 0.00000 -1.96294 D48 1.19473 0.00000 0.00000 0.00000 0.00000 1.19473 D49 2.22629 0.00000 0.00000 0.00000 0.00000 2.22630 D50 -0.89922 0.00000 0.00000 0.00000 0.00000 -0.89922 D51 -3.08361 0.00000 0.00000 0.00000 0.00000 -3.08361 D52 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D53 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02903 D54 3.04608 0.00000 0.00000 0.00000 0.00000 3.04608 D55 0.04680 -0.00000 0.00000 -0.00000 -0.00000 0.04680 D56 3.13722 -0.00000 0.00000 -0.00000 -0.00000 3.13722 D57 -3.00633 -0.00000 0.00000 -0.00000 -0.00000 -3.00633 D58 0.08409 -0.00000 0.00000 -0.00000 -0.00000 0.08409 D59 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D60 -0.05981 0.00000 0.00000 0.00000 0.00000 -0.05981 D61 0.05963 0.00000 0.00000 0.00000 0.00000 0.05963 D62 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D63 -3.10126 -0.00000 0.00000 -0.00000 -0.00000 -3.10126 D64 0.09438 -0.00000 0.00000 -0.00000 -0.00000 0.09438 D65 0.09657 -0.00000 0.00000 -0.00000 -0.00000 0.09657 D66 -2.99098 -0.00000 0.00000 -0.00000 -0.00000 -2.99098 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.04290 0.00000 0.00000 0.00000 0.00000 3.04290 D69 3.04109 0.00000 0.00000 0.00000 0.00000 3.04109 D70 -0.04786 -0.00000 0.00000 0.00000 0.00000 -0.04786 D71 0.09124 0.00000 0.00000 -0.00000 -0.00000 0.09124 D72 -3.10885 0.00000 0.00000 -0.00000 -0.00000 -3.10885 D73 -3.06619 0.00000 0.00000 -0.00000 -0.00000 -3.06619 D74 0.01690 0.00000 0.00000 -0.00000 -0.00000 0.01690 D75 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D76 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D77 -3.13004 0.00000 0.00000 0.00000 0.00000 -3.13004 D78 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D79 -3.08058 0.00000 0.00000 0.00002 0.00002 -3.08055 D80 0.06184 0.00000 0.00000 0.00002 0.00002 0.06186 D81 0.07221 0.00000 0.00000 0.00002 0.00002 0.07224 D82 -3.06856 0.00000 0.00000 0.00002 0.00002 -3.06854 D83 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D84 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D85 0.00242 -0.00000 0.00000 0.00000 0.00000 0.00242 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D93 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D94 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D99 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D103 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D106 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.278379D-12 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7674 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6825 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3466 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3722 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9649 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4084 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3574 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3172 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.317 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3445 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4387 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3385 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3363 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1589 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0772 -DE/DX = 0.0 ! ! R17 R(12,33) 1.076 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5449 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0833 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0881 -DE/DX = 0.0 ! ! R21 R(14,15) 1.559 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4705 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3942 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3905 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3829 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0792 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3931 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3799 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0854 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3636 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3795 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0806 -DE/DX = 0.0 ! ! R33 R(23,24) 1.399 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0773 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4679 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3972 -DE/DX = 0.0 ! ! R37 R(25,30) 1.398 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3822 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0803 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3974 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0799 -DE/DX = 0.0 ! ! R42 R(28,29) 1.398 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3814 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0801 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9797 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1298 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4839 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2594 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7589 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6472 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.174 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1693 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2103 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2255 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5627 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2795 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1522 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5681 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6868 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6199 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8823 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4348 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1316 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.0913 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9742 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6641 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2064 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9185 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.2184 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.9633 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9072 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5007 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3981 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.5587 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5059 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.8284 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2334 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7034 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9874 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.8554 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.15 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9177 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.1411 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0929 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0856 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.7566 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6291 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0511 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.314 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7372 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.641 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.5482 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7702 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3744 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.854 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3419 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.208 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4473 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5416 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1536 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3047 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5625 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7086 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7283 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6887 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3491 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9622 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1881 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8488 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9631 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6628 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9307 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4065 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5931 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0753 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3316 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9825 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.983 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2766 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6265 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0311 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6292 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.3429 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.2842 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.5181 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2048 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.772 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6857 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.4771 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7587 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.9774 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3426 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2325 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9569 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1972 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.4271 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.7269 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.4305 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3333 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.2097 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3278 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9083 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0319 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4541 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5927 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4375 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8639 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.4471 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.7764 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.4216 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.476 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.3004 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.3448 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9621 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1856 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 71.1692 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.8907 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.7471 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.1909 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6655 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.3437 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.8 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.4501 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.6286 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.4684 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.4529 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.5574 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.5214 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.6781 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.4873 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6632 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.5275 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.6815 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.7497 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.25 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.8181 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7498 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.4271 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.4165 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7603 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.6891 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.4073 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.5333 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.3703 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4021 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.3455 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.2414 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.742 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.2276 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.1242 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.68 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9681 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2227 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6142 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3382 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0533 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.5027 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.5442 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.1388 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.8143 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8146 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4846 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1384 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5624 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8265 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0925 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1276 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9534 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0469 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9559 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6597 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2493 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0569 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9736 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8524 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1171 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0676 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9783 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9629 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0089 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0255 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9434 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9284 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234390 5.337686 7.762973 2 9 0 -0.207800 7.359440 1.446862 3 9 0 3.021741 10.099791 4.842645 4 8 0 2.778001 5.894571 5.090834 5 1 0 1.833365 5.707141 5.031707 6 7 0 4.858087 6.236917 1.509921 7 7 0 4.811943 8.239442 2.552734 8 7 0 4.709560 7.232493 3.448184 9 7 0 1.913366 7.710855 8.767357 10 7 0 -0.152257 9.184178 15.913785 11 6 0 4.902502 7.589923 1.410661 12 6 0 4.726646 6.050762 2.807210 13 6 0 4.458341 7.509256 4.837489 14 6 0 2.967654 7.287505 5.177276 15 6 0 2.070905 8.054733 4.158664 16 6 0 1.280507 7.344778 3.255833 17 6 0 0.549336 8.051926 2.318914 18 6 0 0.526650 9.444737 2.298548 19 6 0 1.345475 10.136878 3.167226 20 6 0 2.114414 9.440418 4.052143 21 6 0 2.615259 7.815125 6.503891 22 6 0 2.246372 7.099553 7.624131 23 6 0 1.783848 5.497919 9.376052 24 6 0 1.659224 6.840550 9.749082 25 6 0 1.273357 7.321748 11.081137 26 6 0 1.071466 6.440556 12.146418 27 6 0 0.704660 6.915507 13.391573 28 6 0 0.535425 8.288953 13.586160 29 6 0 0.737156 9.179106 12.527203 30 6 0 1.103389 8.694036 11.286657 31 6 0 0.155960 8.783331 14.871025 32 1 0 5.010956 8.109754 0.473428 33 1 0 4.644220 5.110470 3.323693 34 1 0 1.264713 6.266221 3.222202 35 1 0 -0.175285 9.935750 1.632002 36 1 0 2.629784 8.888797 6.625502 37 1 0 1.621455 4.624660 9.985580 38 1 0 1.203417 5.376444 12.014764 39 1 0 0.550204 6.231383 14.212721 40 1 0 0.605550 10.239826 12.682327 41 1 0 1.261100 9.371725 10.461049 42 1 0 4.739387 8.538938 5.022764 43 1 0 5.050560 6.842224 5.460674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067180 0.000000 3 F 5.641443 5.428701 0.000000 4 O 2.783156 4.933496 4.219584 0.000000 5 H 2.785163 4.443822 4.554487 0.964864 0.000000 6 N 6.840545 5.189147 5.422271 4.155346 4.672535 7 N 6.496964 5.214899 3.451002 4.009650 4.629231 8 N 5.322984 5.310540 3.607583 2.866925 3.620323 9 N 2.596878 7.629710 4.726402 4.190859 4.239853 10 N 9.323482 14.581653 11.553473 11.685212 11.595348 11 C 7.248672 5.115625 4.649217 4.575084 5.106509 12 C 5.592798 5.283175 4.841935 3.006086 3.665724 13 C 4.268504 5.769893 2.962215 2.344128 3.189959 14 C 3.320436 4.899456 2.832641 1.408441 1.950731 15 C 4.516648 3.609681 2.356730 2.456670 2.515913 16 C 5.025198 2.342573 3.624909 2.777195 2.478151 17 C 6.312232 1.346576 4.083595 4.159888 3.808673 18 C 7.045863 2.369229 3.623120 5.046694 4.811162 19 C 6.703977 3.617523 2.370289 4.873353 4.830827 20 C 5.533269 4.063327 1.372191 3.753966 3.869869 21 C 2.805005 5.809548 2.853886 2.389925 2.687430 22 C 1.767370 6.652004 4.164047 2.855207 2.971540 23 C 1.682465 8.384747 6.577339 4.416873 4.349663 24 C 2.556178 8.525367 6.045844 4.883217 4.854747 25 C 3.983754 9.747538 7.049337 6.339125 6.286189 26 C 4.667259 10.814867 8.398730 7.279534 7.192878 27 C 6.042411 11.987734 9.412369 8.616456 8.521824 28 C 6.745811 12.197497 9.268762 9.106743 9.029345 29 C 6.300484 11.268455 8.069660 8.381694 8.332987 30 C 4.996058 10.016083 6.868880 7.002110 6.969850 31 C 8.168032 13.504367 10.512572 10.529585 10.444559 32 H 8.278354 5.361526 5.196854 5.586911 6.053721 33 H 5.056295 5.667668 5.461958 2.687076 3.342789 34 H 4.735087 2.552499 4.517659 2.433095 1.977434 35 H 8.033525 2.583158 4.533885 6.084123 5.785655 36 H 3.749742 6.099929 2.190598 3.367873 3.646561 37 H 2.413312 9.150677 7.641180 5.187370 5.075188 38 H 4.375172 10.844554 8.778132 7.119590 7.019208 39 H 6.725655 12.838000 10.434146 9.396028 9.285061 40 H 7.133312 11.627288 8.204767 9.012854 8.976901 41 H 4.949786 9.352140 5.932656 6.575014 6.575289 42 H 4.902220 6.217150 2.327877 3.293076 4.057600 43 H 3.936372 6.635401 3.887134 2.489850 3.438426 6 7 8 9 10 6 N 0.000000 7 N 2.258251 0.000000 8 N 2.184055 1.351392 0.000000 9 N 7.969583 6.877695 6.028360 0.000000 10 N 15.532585 14.284728 13.521743 7.583463 0.000000 11 C 1.357369 1.316969 2.077615 7.941696 15.441270 12 C 1.317153 2.205074 1.344480 6.796602 14.331932 13 C 3.584879 2.424522 1.438707 4.686299 12.113930 14 C 4.257578 3.346013 2.455000 3.765558 11.340362 15 C 4.253079 3.182203 2.853658 4.624188 12.016694 16 C 4.132147 3.710230 3.436278 5.559803 12.870895 17 C 4.744898 4.273131 4.387959 6.599948 13.659968 18 C 5.447329 4.458820 4.869540 6.839211 13.634642 19 C 5.504071 3.999282 4.453252 6.129401 12.869561 20 C 4.924739 3.311680 3.460416 5.026435 12.078990 21 C 5.697434 4.540606 3.750053 2.372089 9.903512 22 C 6.704384 5.796599 4.850103 1.338487 8.877918 23 C 8.477800 7.952545 6.834337 2.298776 7.751062 24 C 8.858943 7.980223 7.011382 1.336340 6.839416 25 C 10.277905 9.278868 8.371226 2.431994 5.371732 26 C 11.292256 10.453034 9.461615 3.706819 4.818507 27 C 12.604963 11.666319 10.724303 4.845299 3.498961 28 C 12.989681 11.833323 11.014448 5.045174 2.586923 29 C 12.125141 10.815585 10.099400 4.204245 3.501431 30 C 10.757312 9.499549 8.751127 2.823045 4.819460 31 C 14.391433 13.180071 12.394421 6.441541 1.158889 32 H 2.145974 2.092831 3.116024 8.862474 16.316181 33 H 2.145784 3.226914 2.126675 6.622163 14.075216 34 H 3.980591 4.113955 3.584930 5.766841 13.099563 35 H 6.247488 5.347677 5.870931 7.760535 14.301563 36 H 6.177943 4.665932 4.142966 2.547223 9.700473 37 H 9.214768 8.859630 7.686008 3.330747 7.686278 38 H 11.155660 10.523698 9.440563 4.061915 5.615964 39 H 13.413390 12.575771 11.583511 5.805088 3.479377 40 H 12.606745 11.149167 10.543071 4.840771 3.482956 41 H 10.143375 8.742539 8.102374 2.460190 5.636051 42 H 4.201603 2.489179 2.046214 4.763831 11.956539 43 H 4.001486 3.235007 2.078149 4.640114 11.908886 11 12 13 14 15 11 C 0.000000 12 C 2.085735 0.000000 13 C 3.456434 2.514204 0.000000 14 C 4.245290 3.200125 1.544920 0.000000 15 C 3.973098 3.591001 2.541299 1.558964 0.000000 16 C 4.072297 3.708316 3.553493 2.557672 1.394227 17 C 4.470841 4.657575 4.681669 3.821365 2.387438 18 C 4.834952 5.423815 5.064632 4.347324 2.788703 19 C 4.714333 5.315850 4.402738 3.845867 2.417545 20 C 4.263237 4.456835 3.136901 2.574680 1.390453 21 C 5.587771 4.608294 2.503478 1.470534 2.419467 22 C 6.775153 5.518555 3.581346 2.557865 3.598975 23 C 8.806244 7.219098 5.638878 4.715266 5.817288 24 C 8.978289 7.630362 5.692624 4.776313 5.735547 25 C 10.332507 9.055300 7.011592 6.142262 7.006709 26 C 11.456629 10.036587 8.126099 7.271986 8.210277 27 C 12.712945 11.355742 9.360289 8.528434 9.402716 28 C 12.953871 11.779711 9.619586 8.810673 9.554592 29 C 11.977191 10.962701 8.704442 7.910417 8.548423 30 C 10.638967 9.592492 7.365540 6.540515 7.221708 31 C 14.322544 13.186877 10.991160 10.203523 10.906537 32 H 1.077216 3.125191 4.439709 5.193975 4.714647 33 H 3.142306 1.075963 2.842588 3.314533 3.998477 34 H 4.274035 3.493368 3.788608 2.786637 2.173864 35 H 5.597841 6.364210 6.134616 5.427729 3.868800 36 H 5.834971 5.199099 2.905812 2.185326 2.663325 37 H 9.648175 7.950155 6.547645 5.658867 6.776456 38 H 11.446821 9.881644 8.164355 7.315457 8.345302 39 H 13.589734 12.147468 10.237259 9.412689 10.330595 40 H 12.350556 11.491284 9.156500 8.403661 8.920466 41 H 9.916862 9.034382 6.731684 5.930814 6.489246 42 H 3.738252 3.331646 1.083309 2.174626 2.846387 43 H 4.121114 2.787867 1.088125 2.148741 3.470411 16 17 18 19 20 16 C 0.000000 17 C 1.382927 0.000000 18 C 2.427864 1.393145 0.000000 19 C 2.794261 2.387571 1.379904 0.000000 20 C 2.391906 2.716884 2.365609 1.363599 0.000000 21 C 3.542974 4.673129 4.970194 4.258664 2.983872 22 C 4.480520 5.650865 6.067880 5.468177 4.272723 23 C 6.412591 7.605930 8.200548 7.762837 6.632992 24 C 6.523799 7.609644 7.973391 7.367839 6.278665 25 C 7.825341 8.822353 9.066340 8.400008 7.389377 26 C 8.938893 9.972410 10.310308 9.714101 8.695068 27 C 10.161156 11.131907 11.379099 10.738955 9.776888 28 C 10.400109 11.269747 11.346633 10.612502 9.732243 29 C 9.466693 10.272048 10.234268 9.428497 8.590214 30 C 8.145305 9.007757 9.037825 8.250186 7.342851 31 C 11.757837 12.579554 12.595318 11.841704 11.014333 32 H 4.716272 4.828583 5.022176 4.980113 4.792476 33 H 4.038725 5.140994 6.065573 6.014231 5.067446 34 H 1.079196 2.125190 3.391288 3.871889 3.389147 35 H 3.386635 2.132069 1.085399 2.170271 3.368257 36 H 3.944517 4.855442 4.843013 3.894462 2.681804 37 H 7.266689 8.466012 9.139048 8.772153 7.657689 38 H 8.977702 10.079460 10.555277 10.047927 8.986052 39 H 11.037499 12.032332 12.339924 11.742586 10.769495 40 H 9.884111 10.591996 10.414473 9.544382 8.797489 41 H 7.484920 8.279061 8.195802 7.334333 6.465829 42 H 4.063485 5.010440 5.097939 4.185101 2.940281 43 H 4.396269 5.620947 6.102284 5.462811 4.165996 21 22 23 24 25 21 C 0.000000 22 C 1.379514 0.000000 23 C 3.782856 2.418344 0.000000 24 C 3.520663 2.219739 1.399050 0.000000 25 C 4.795342 3.598196 2.548386 1.467929 0.000000 26 C 6.009230 4.718660 3.011807 2.500535 1.397170 27 C 7.204156 5.972783 4.393018 3.766238 2.413828 28 C 7.396537 6.315679 5.203215 4.252525 2.784811 29 C 6.455076 5.535556 4.957464 3.746600 2.414207 30 C 5.092454 4.154862 3.785314 2.471538 1.397963 31 C 8.774652 7.728027 6.605958 5.680537 4.212844 32 H 6.495587 7.732787 9.823066 9.943981 11.274489 33 H 4.641713 5.310358 6.705438 7.293079 8.742449 34 H 3.872022 4.586401 6.223316 6.563966 7.929506 35 H 6.001623 7.057907 9.137990 8.878777 9.910485 36 H 1.080635 2.084624 4.447380 3.859281 4.914083 37 H 4.825854 3.477363 1.077254 2.228794 2.931843 38 H 6.189522 4.830581 2.704525 2.735814 2.158879 39 H 8.136262 6.858588 5.045118 4.639513 3.393916 40 H 6.934780 6.175674 5.899621 4.611858 3.394842 41 H 4.462719 3.765851 4.056706 2.659370 2.141743 42 H 2.688784 3.879956 6.077345 5.891520 7.085110 43 H 2.822327 3.551090 5.273400 5.467322 6.788727 26 27 28 29 30 26 C 0.000000 27 C 1.382222 0.000000 28 C 2.403491 1.397447 0.000000 29 C 2.785034 2.423236 1.398019 0.000000 30 C 2.412131 2.784389 2.402996 1.381439 0.000000 31 C 3.708130 2.445121 1.428034 2.447025 3.708543 32 H 12.432397 13.669268 13.856632 12.833642 11.512445 33 H 9.611149 10.960863 11.502312 10.794607 9.422751 34 H 8.928010 10.205456 10.584655 9.764540 8.423523 35 H 11.150054 12.173072 12.087966 10.959491 9.817801 36 H 6.237206 7.306140 7.293621 6.204546 4.908582 37 H 2.875619 4.205863 5.250779 5.290067 4.303605 38 H 1.080314 2.124401 3.376124 3.865259 3.398023 39 H 2.141280 1.079892 2.150905 3.400734 3.864262 40 H 3.865065 3.400581 2.151217 1.080051 2.141309 41 H 3.386470 3.864014 3.386047 2.140236 1.079705 42 H 8.282710 9.431411 9.542931 8.529025 7.244369 43 H 7.790616 9.043859 9.407603 8.602459 7.276774 31 32 33 34 35 31 C 0.000000 32 H 15.209060 0.000000 33 H 12.921891 4.153819 0.000000 34 H 11.969137 4.998871 3.573113 0.000000 35 H 13.293213 5.619044 7.026577 4.250620 0.000000 36 H 8.609272 6.642659 5.407001 4.508190 5.822334 37 H 6.581018 10.682492 7.331702 6.968879 10.060726 38 H 4.567524 12.456756 9.351181 8.837681 11.423214 39 H 2.664813 14.566907 11.687102 11.013775 13.134807 40 H 2.667191 13.153024 11.410749 10.281925 11.082050 41 H 4.584259 10.742746 8.974724 7.876870 8.962890 42 H 10.865347 4.577599 3.827571 4.525553 6.132076 43 H 10.783307 5.145952 2.780427 4.435671 7.179004 36 37 38 39 40 36 H 0.000000 37 H 5.521749 0.000000 38 H 6.589027 2.203979 0.000000 39 H 8.303758 4.647350 2.447167 0.000000 40 H 6.527474 6.311465 4.945257 4.291012 0.000000 41 H 4.100968 4.784407 4.287147 4.943902 2.473341 42 H 2.672376 7.047880 8.449409 10.359989 8.868513 43 H 3.377195 6.095172 7.739839 9.860257 9.135321 41 42 43 41 H 0.000000 42 H 6.508991 0.000000 43 H 6.764772 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): 0.3355176 0.0584718 0.0557014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33658 -24.89543 -24.89173 -19.36231 -14.57434 Alpha occ. eigenvalues -- -14.51941 -14.50744 -14.49224 -14.47453 -10.42238 Alpha occ. eigenvalues -- -10.41158 -10.39368 -10.39105 -10.38831 -10.38567 Alpha occ. eigenvalues -- -10.37777 -10.37629 -10.37257 -10.36816 -10.36199 Alpha occ. eigenvalues -- -10.35535 -10.35533 -10.34673 -10.34491 -10.34378 Alpha occ. eigenvalues -- -10.34116 -10.33602 -10.32359 -10.31419 -10.28868 Alpha occ. eigenvalues -- -8.12292 -6.05939 -6.05588 -6.05406 -1.25568 Alpha occ. eigenvalues -- -1.24556 -1.11986 -1.10681 -1.03486 -0.94790 Alpha occ. eigenvalues -- -0.94108 -0.91780 -0.89775 -0.87835 -0.86792 Alpha occ. eigenvalues -- -0.86510 -0.83486 -0.80227 -0.80058 -0.77296 Alpha occ. eigenvalues -- -0.76339 -0.74609 -0.69610 -0.68639 -0.65930 Alpha occ. eigenvalues -- -0.65611 -0.64004 -0.63162 -0.62667 -0.61645 Alpha occ. eigenvalues -- -0.60312 -0.59158 -0.57383 -0.56841 -0.55373 Alpha occ. eigenvalues -- -0.54553 -0.53852 -0.52603 -0.51659 -0.51565 Alpha occ. eigenvalues -- -0.49984 -0.49068 -0.48527 -0.48093 -0.47756 Alpha occ. eigenvalues -- -0.47617 -0.46456 -0.46187 -0.45557 -0.45353 Alpha occ. eigenvalues -- -0.44541 -0.44183 -0.43755 -0.43301 -0.43068 Alpha occ. eigenvalues -- -0.42680 -0.40718 -0.40587 -0.39351 -0.39160 Alpha occ. eigenvalues -- -0.38949 -0.38392 -0.37753 -0.36566 -0.35881 Alpha occ. eigenvalues -- -0.35212 -0.34386 -0.34124 -0.33212 -0.32886 Alpha occ. eigenvalues -- -0.30931 -0.30124 -0.29548 -0.28492 -0.27415 Alpha occ. eigenvalues -- -0.26854 -0.24706 -0.19565 Alpha virt. eigenvalues -- -0.15378 -0.07043 -0.02131 -0.01085 0.00651 Alpha virt. eigenvalues -- 0.01192 0.01588 0.02063 0.03797 0.04111 Alpha virt. eigenvalues -- 0.06112 0.07033 0.08853 0.10698 0.10843 Alpha virt. eigenvalues -- 0.11411 0.12287 0.13299 0.14469 0.14744 Alpha virt. eigenvalues -- 0.15449 0.15827 0.16380 0.17363 0.17548 Alpha virt. eigenvalues -- 0.18170 0.18264 0.18358 0.18953 0.19878 Alpha virt. eigenvalues -- 0.20419 0.21118 0.21348 0.22621 0.22937 Alpha virt. eigenvalues -- 0.23744 0.24743 0.25407 0.26397 0.27736 Alpha virt. eigenvalues -- 0.28035 0.29273 0.30101 0.30790 0.31299 Alpha virt. eigenvalues -- 0.32811 0.33298 0.34920 0.35185 0.35774 Alpha virt. eigenvalues -- 0.36787 0.37795 0.39287 0.40564 0.40936 Alpha virt. eigenvalues -- 0.42028 0.44037 0.45179 0.45650 0.47093 Alpha virt. eigenvalues -- 0.47975 0.48943 0.49752 0.49827 0.50477 Alpha virt. eigenvalues -- 0.50771 0.51899 0.52554 0.53464 0.53604 Alpha virt. eigenvalues -- 0.53917 0.54601 0.55287 0.55498 0.56135 Alpha virt. eigenvalues -- 0.56365 0.56828 0.57421 0.58094 0.58202 Alpha virt. eigenvalues -- 0.58950 0.59722 0.60032 0.60242 0.60519 Alpha virt. eigenvalues -- 0.61413 0.61968 0.62563 0.62740 0.63065 Alpha virt. eigenvalues -- 0.64313 0.64684 0.65327 0.66395 0.66670 Alpha virt. eigenvalues -- 0.66838 0.67422 0.67536 0.68020 0.68985 Alpha virt. eigenvalues -- 0.70748 0.70784 0.71529 0.71812 0.72836 Alpha virt. eigenvalues -- 0.73017 0.73197 0.74036 0.75052 0.76278 Alpha virt. eigenvalues -- 0.76712 0.77219 0.77716 0.77937 0.78799 Alpha virt. eigenvalues -- 0.79190 0.79478 0.80040 0.80461 0.80983 Alpha virt. eigenvalues -- 0.82382 0.82793 0.83473 0.83780 0.84355 Alpha virt. eigenvalues -- 0.84631 0.85123 0.86041 0.86688 0.87000 Alpha virt. eigenvalues -- 0.87326 0.87999 0.88737 0.88874 0.89311 Alpha virt. eigenvalues -- 0.90319 0.90600 0.90870 0.92102 0.92905 Alpha virt. eigenvalues -- 0.93297 0.94304 0.94687 0.95466 0.96727 Alpha virt. eigenvalues -- 0.98244 0.99149 0.99425 1.00493 1.01724 Alpha virt. eigenvalues -- 1.01891 1.03121 1.04548 1.05565 1.06535 Alpha virt. eigenvalues -- 1.07961 1.10519 1.11212 1.11969 1.13505 Alpha virt. eigenvalues -- 1.13934 1.15703 1.16719 1.17029 1.18317 Alpha virt. eigenvalues -- 1.19707 1.21478 1.21879 1.22925 1.23297 Alpha virt. eigenvalues -- 1.24124 1.24820 1.25326 1.25734 1.27554 Alpha virt. eigenvalues -- 1.28198 1.29943 1.30318 1.30778 1.31352 Alpha virt. eigenvalues -- 1.32150 1.33553 1.35310 1.35813 1.36009 Alpha virt. eigenvalues -- 1.36510 1.37023 1.37342 1.37740 1.38665 Alpha virt. eigenvalues -- 1.39250 1.40605 1.41742 1.42585 1.43385 Alpha virt. eigenvalues -- 1.44010 1.44673 1.46224 1.47313 1.47641 Alpha virt. eigenvalues -- 1.47900 1.49301 1.50099 1.50364 1.50971 Alpha virt. eigenvalues -- 1.51852 1.53026 1.53821 1.54232 1.56569 Alpha virt. eigenvalues -- 1.58200 1.59332 1.61852 1.63071 1.63767 Alpha virt. eigenvalues -- 1.66778 1.67103 1.68716 1.70404 1.71917 Alpha virt. eigenvalues -- 1.73131 1.74546 1.75973 1.76260 1.77091 Alpha virt. eigenvalues -- 1.77910 1.78292 1.79122 1.79709 1.80818 Alpha virt. eigenvalues -- 1.82176 1.82381 1.83416 1.84416 1.84966 Alpha virt. eigenvalues -- 1.85612 1.87588 1.88381 1.88751 1.89063 Alpha virt. eigenvalues -- 1.89924 1.91065 1.91488 1.92034 1.92170 Alpha virt. eigenvalues -- 1.92821 1.93094 1.95135 1.95847 1.95941 Alpha virt. eigenvalues -- 1.96278 1.96743 1.97215 1.98559 1.99758 Alpha virt. eigenvalues -- 1.99956 2.00934 2.01971 2.03042 2.03369 Alpha virt. eigenvalues -- 2.04369 2.05490 2.05845 2.06668 2.07191 Alpha virt. eigenvalues -- 2.08111 2.09418 2.10370 2.11013 2.11208 Alpha virt. eigenvalues -- 2.12623 2.13644 2.15167 2.16582 2.16900 Alpha virt. eigenvalues -- 2.19125 2.19963 2.21625 2.22997 2.24234 Alpha virt. eigenvalues -- 2.24621 2.24978 2.26181 2.27144 2.27413 Alpha virt. eigenvalues -- 2.27958 2.30006 2.30110 2.30575 2.31386 Alpha virt. eigenvalues -- 2.32096 2.32542 2.34567 2.35718 2.36720 Alpha virt. eigenvalues -- 2.37475 2.38799 2.38813 2.39528 2.39937 Alpha virt. eigenvalues -- 2.42057 2.43015 2.43266 2.43846 2.44660 Alpha virt. eigenvalues -- 2.46579 2.46921 2.48088 2.48611 2.49262 Alpha virt. eigenvalues -- 2.49855 2.51005 2.51625 2.52647 2.52766 Alpha virt. eigenvalues -- 2.54353 2.55325 2.56840 2.58408 2.59294 Alpha virt. eigenvalues -- 2.59699 2.60274 2.61343 2.62583 2.63119 Alpha virt. eigenvalues -- 2.63303 2.64090 2.64412 2.65476 2.66084 Alpha virt. eigenvalues -- 2.66738 2.67422 2.69335 2.70082 2.70986 Alpha virt. eigenvalues -- 2.71808 2.74024 2.75835 2.76413 2.77592 Alpha virt. eigenvalues -- 2.79985 2.81813 2.82139 2.82615 2.82681 Alpha virt. eigenvalues -- 2.84175 2.87320 2.88700 2.90190 2.93537 Alpha virt. eigenvalues -- 2.94993 2.95979 2.96917 2.97878 3.03882 Alpha virt. eigenvalues -- 3.04742 3.06233 3.07079 3.09352 3.12210 Alpha virt. eigenvalues -- 3.14082 3.15794 3.17914 3.18204 3.20739 Alpha virt. eigenvalues -- 3.24907 3.25857 3.29859 3.32406 3.35319 Alpha virt. eigenvalues -- 3.38205 3.40723 3.41045 3.43638 3.44167 Alpha virt. eigenvalues -- 3.48209 3.50683 3.51071 3.56572 3.66714 Alpha virt. eigenvalues -- 3.80891 3.82482 3.92582 4.02433 4.04155 Alpha virt. eigenvalues -- 4.04691 4.09132 4.10723 4.11537 4.13187 Alpha virt. eigenvalues -- 4.14376 4.16279 4.17643 4.21588 4.23757 Alpha virt. eigenvalues -- 4.27558 4.32070 4.33051 4.38055 4.40107 Alpha virt. eigenvalues -- 4.40655 4.41725 4.45972 4.51194 4.60688 Alpha virt. eigenvalues -- 4.63762 4.69828 4.77105 4.88761 5.22795 Alpha virt. eigenvalues -- 5.50330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.208995 -0.000000 -0.000003 0.022025 -0.000186 0.000000 2 F -0.000000 9.116399 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.160329 0.000012 0.000001 -0.000000 4 O 0.022025 0.000000 0.000012 8.209495 0.287656 -0.000050 5 H -0.000186 -0.000000 0.000001 0.287656 0.386240 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000050 0.000006 6.758119 7 N -0.000000 0.000000 -0.000001 0.000144 0.000004 -0.067784 8 N -0.000020 -0.000000 -0.000601 -0.003574 -0.000164 -0.075185 9 N -0.077832 -0.000000 -0.000007 0.000247 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000022 0.000001 0.000002 0.453445 12 C 0.000002 -0.000000 -0.000016 0.003308 -0.000422 0.507472 13 C -0.000151 0.000000 -0.002551 -0.066569 0.008449 0.006057 14 C -0.002224 -0.000021 -0.002301 0.194587 -0.025055 -0.000092 15 C 0.000893 0.004496 -0.064768 -0.035864 -0.005600 -0.000239 16 C -0.000039 -0.042769 0.001996 -0.004524 0.004514 -0.000495 17 C -0.000011 0.272631 0.000168 0.000940 -0.000019 -0.000063 18 C 0.000001 -0.043407 0.001746 -0.000007 -0.000034 0.000000 19 C -0.000002 0.004106 -0.038786 -0.000084 0.000008 0.000004 20 C -0.000071 0.000041 0.236557 0.002650 0.000442 0.000029 21 C -0.073829 0.000000 -0.003151 -0.056100 -0.004014 -0.000002 22 C 0.273599 0.000000 0.000942 -0.007876 0.001436 0.000000 23 C 0.315053 0.000000 0.000000 0.000636 -0.000163 0.000000 24 C -0.066782 0.000000 -0.000000 0.000027 -0.000003 -0.000000 25 C 0.002356 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000136 -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 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000149 -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 -0.042102 33 H 0.000027 0.000000 0.000000 0.005244 -0.000213 -0.030254 34 H -0.000072 -0.001147 -0.000017 0.006997 0.001094 0.000036 35 H -0.000000 0.000139 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004472 -0.000000 0.019478 0.002805 -0.000043 -0.000000 37 H -0.027743 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000028 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 0.000095 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012647 0.003009 -0.000210 -0.000196 43 H 0.000942 -0.000000 0.000176 -0.001762 -0.000298 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000020 -0.077832 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000001 -0.000601 -0.000007 0.000000 0.000022 -0.000016 4 O 0.000144 -0.003574 0.000247 0.000000 0.000001 0.003308 5 H 0.000004 -0.000164 0.000008 0.000000 0.000002 -0.000422 6 N -0.067784 -0.075185 -0.000000 0.000000 0.453445 0.507472 7 N 6.787101 0.280935 -0.000000 0.000000 0.472859 -0.103577 8 N 0.280935 6.736216 0.000000 0.000000 -0.112717 0.376908 9 N -0.000000 0.000000 6.927629 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.704748 0.000000 0.000000 11 C 0.472859 -0.112717 0.000000 0.000000 4.678381 -0.118695 12 C -0.103577 0.376908 0.000000 0.000000 -0.118695 4.676246 13 C -0.051145 0.247556 -0.000027 0.000000 0.009007 -0.043587 14 C -0.002424 -0.044342 0.002859 -0.000000 -0.000102 -0.001035 15 C -0.000106 -0.011230 -0.000093 -0.000000 0.000612 -0.000135 16 C -0.001072 0.004161 -0.000000 0.000000 0.000535 0.003474 17 C 0.000142 -0.000204 -0.000000 0.000000 0.000350 0.000011 18 C -0.000137 0.000057 0.000000 0.000000 0.000001 0.000004 19 C 0.000112 -0.000264 -0.000001 0.000000 -0.000003 -0.000031 20 C 0.004647 -0.002824 -0.000024 0.000000 0.000063 -0.000027 21 C -0.000138 0.004923 -0.045448 0.000000 -0.000008 0.000388 22 C -0.000001 -0.000019 0.377151 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.111643 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.463839 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064014 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005326 -0.000098 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000127 -0.000010 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000006 -0.099368 0.000000 0.000000 29 C -0.000000 0.000000 0.000660 0.000031 0.000000 -0.000000 30 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-0.030482 0.531001 4.845119 0.494905 30 C 0.496014 -0.066630 -0.046260 -0.035333 0.494905 4.949588 31 C 0.001338 0.005275 -0.039400 0.242627 -0.039841 0.004900 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005833 0.002521 0.000104 0.000001 0.000002 -0.000193 38 H -0.036601 0.371805 -0.029958 0.003612 0.000533 0.004580 39 H 0.002960 -0.028056 0.378436 -0.039333 0.004083 0.000576 40 H 0.003121 0.000513 0.004162 -0.040330 0.379213 -0.028201 41 H -0.040134 0.004647 0.000464 0.003751 -0.033098 0.376655 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000027 -0.000072 -0.000000 0.004472 2 F 0.000000 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0.006651 0.361746 -0.000015 19 C 0.000000 0.000001 -0.000000 -0.000108 -0.032232 0.000190 20 C 0.000000 0.000001 -0.000010 0.003633 0.003104 0.000313 21 C 0.000000 -0.000000 0.000049 0.000598 0.000002 0.345400 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.024652 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000471 25 C 0.001338 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005275 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039400 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242627 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039841 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004900 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.675999 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.532826 -0.000123 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000123 0.500084 0.000121 0.000000 -0.000001 34 H -0.000000 0.000000 0.000121 0.564062 -0.000154 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000154 0.582920 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.489387 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000219 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006145 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006292 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000083 42 H 0.000000 -0.000020 -0.000089 -0.000000 -0.000000 0.000676 43 H -0.000000 0.000006 0.001145 -0.000007 -0.000000 0.000047 37 38 39 40 41 42 1 S -0.027743 0.000028 -0.000000 -0.000000 0.000095 -0.000022 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 0.012647 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003009 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000210 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000196 7 N 0.000000 0.000000 0.000000 0.000000 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24 C -0.005679 -0.011742 -0.000186 -0.000181 -0.012564 0.000000 25 C -0.005833 -0.036601 0.002960 0.003121 -0.040134 0.000000 26 C 0.002521 0.371805 -0.028056 0.000513 0.004647 0.000000 27 C 0.000104 -0.029958 0.378436 0.004162 0.000464 -0.000000 28 C 0.000001 0.003612 -0.039333 -0.040330 0.003751 0.000000 29 C 0.000002 0.000533 0.004083 0.379213 -0.033098 -0.000000 30 C -0.000193 0.004580 0.000576 -0.028201 0.376655 -0.000000 31 C 0.000000 -0.000219 -0.006145 -0.006292 -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 -0.000089 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 0.000083 0.000676 37 H 0.460074 0.002516 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002516 0.556859 -0.004749 0.000015 -0.000133 0.000000 39 H -0.000002 -0.004749 0.538417 -0.000132 0.000015 0.000000 40 H 0.000000 0.000015 -0.000132 0.538817 -0.004624 0.000000 41 H -0.000009 -0.000133 0.000015 -0.004624 0.537601 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506032 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017469 43 1 S 0.000942 2 F -0.000000 3 F 0.000176 4 O -0.001762 5 H -0.000298 6 N 0.000088 7 N 0.002671 8 N -0.035591 9 N -0.000019 10 N 0.000000 11 C -0.000233 12 C -0.000709 13 C 0.382874 14 C -0.038736 15 C 0.006145 16 C 0.000036 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000011 21 C -0.002123 22 C 0.000997 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001145 34 H -0.000007 35 H -0.000000 36 H 0.000047 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017469 43 H 0.524636 Mulliken charges: 1 1 S 0.420204 2 F -0.310468 3 F -0.321860 4 O -0.563374 5 H 0.346564 6 N -0.508794 7 N -0.281395 8 N -0.297619 9 N -0.487981 10 N -0.505926 11 C 0.207913 12 C 0.298164 13 C -0.032195 14 C 0.144237 15 C 0.004300 16 C -0.205018 17 C 0.338528 18 C -0.207856 19 C -0.180010 20 C 0.285337 21 C -0.042642 22 C 0.049151 23 C -0.318618 24 C 0.280930 25 C 0.062484 26 C -0.127061 27 C -0.089542 28 C 0.052216 29 C -0.082487 30 C -0.112063 31 C 0.262334 32 H 0.143344 33 H 0.166106 34 H 0.133398 35 H 0.122835 36 H 0.196858 37 H 0.207938 38 H 0.138896 39 H 0.153557 40 H 0.153388 41 H 0.151287 42 H 0.177742 43 H 0.177199 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.420204 2 F -0.310468 3 F -0.321860 4 O -0.216810 6 N -0.508794 7 N -0.281395 8 N -0.297619 9 N -0.487981 10 N -0.505926 11 C 0.351256 12 C 0.464270 13 C 0.322746 14 C 0.144237 15 C 0.004300 16 C -0.071620 17 C 0.338528 18 C -0.085021 19 C -0.180010 20 C 0.285337 21 C 0.154215 22 C 0.049151 23 C -0.110680 24 C 0.280930 25 C 0.062484 26 C 0.011835 27 C 0.064015 28 C 0.052216 29 C 0.070901 30 C 0.039224 31 C 0.262334 Electronic spatial extent (au): = 101767.3161 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7053 Y= -9.8952 Z= 7.3602 Tot= 12.3525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.3679 YY= -323.5029 ZZ= -165.8729 XY= -8.1696 XZ= 41.2482 YZ= -30.5985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.5467 YY= -100.5884 ZZ= 57.0417 XY= -8.1696 XZ= 41.2482 YZ= -30.5985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1129.1846 YYY= -5740.8077 ZZZ= -4924.7716 XYY= -543.9269 XXY= -1384.3388 XXZ= -1137.6072 XZZ= 96.0347 YZZ= -2184.8044 YYZ= -2005.5495 XYZ= 213.6335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7476.8747 YYYY= -81874.3947 ZZZZ= -106746.9982 XXXY= -8287.1322 XXXZ= -5360.6330 YYYX= -10497.2818 YYYZ= -37755.2785 ZZZX= -557.9851 ZZZY= -49758.2481 XXYY= -12330.2404 XXZZ= -12307.8857 YYZZ= -34647.3962 XXYZ= -8932.3128 YYXZ= -849.9004 ZZXY= 259.5927 N-N= 2.822571390635D+03 E-N=-9.753579457996D+03 KE= 1.743623262919D+03 A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 1 16:31:27 2023. Job cpu time: 1 days 17 hours 20 minutes 38.7 seconds. Elapsed time: 0 days 10 hours 21 minutes 0.6 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1